Gaussian 09 GINC-KIMIK2158 CBGUSER 000115190 EM64L-G09RevD.01 29-Aug-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 150.36849999999998 0 1 AuxInfo=1/0/N:6,1,2,3,5,4/E:(2,3,4)/rA:7ClClClOOCH/rB:;;;s4;s1s2s3s4;s5;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11465.inp" -scrdir="/scratch/" chk=000115190.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 000115190 1 2 3 4 5 6 7 35 35 35 16 16 12 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 1.0078250 3 3 3 0 0 0 1 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 1 2 3 4 4 5 6 6 6 5 6 7 1.7828 1.7911 1.7826 1.4569 1.4304 0.9724 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 5 4 1 1 1 2 2 3 4 5 6 6 6 6 6 6 6 7 2 3 4 3 4 4 107.3663 95.7999 108.3217 110.7496 111.022 108.334 107.2333 111.0376 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 6 5 5 5 4 4 4 4 5 6 6 6 7 1 2 3 -97.3018 60.0005 178.1519 -63.6732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 28 100 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 7 7 7 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= 1275 NPrTT= 5797 LenC2= 1154 LenP2D= 3691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 9.72D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00586 0.01341 0.12841 0.15604 0.17388 0.20290 0.24788 0.25209 0.27072 0.27353 0.29352 0.29797 0.32920 0.40831 0.52742 RFO step: Lambda=-6.47404616D-06 EMin= 5.85727127D-03 1 2 3 0.00390022 0.00001229 0.00000000 0.00001312 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 D1 D2 D3 D4 3.55988 3.49250 3.50240 2.88809 2.68405 1.90003 1.89001 1.73769 1.92217 1.89461 1.94998 1.93196 1.78556 1.97791 -1.88898 1.12379 -3.10368 -1.02318 -0.00030 0.00014 -0.00022 0.00048 -0.00060 -0.00084 0.00057 0.00008 -0.00020 0.00024 0.00008 0.00008 0.00007 -0.00028 0.00000 0.00003 -0.00014 -0.00014 0.00104 -0.00006 -0.00006 0.00104 -0.00184 -0.00021 -0.00035 -0.00039 -0.00036 -0.00003 0.00031 -0.00027 0.00012 0.00021 -0.00587 0.00090 0.00069 0.00055 -0.00147 0.00070 -0.00070 0.00080 -0.00071 -0.00145 0.00223 -0.00011 -0.00100 0.00091 0.00026 0.00039 0.00020 -0.00084 0.00327 -0.00603 -0.00698 -0.00680 -0.00043 0.00064 -0.00076 0.00185 -0.00254 -0.00165 0.00187 -0.00050 -0.00136 0.00087 0.00056 0.00012 0.00031 -0.00062 -0.00260 -0.00513 -0.00629 -0.00625 3.55945 3.49314 3.50164 2.88993 2.68151 1.89838 1.89188 1.73719 1.92080 1.89548 1.95055 1.93209 1.78587 1.97728 -1.89158 1.11867 -3.10997 -1.02943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000838 0.000335 0.008547 0.003898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.780362e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 3 4 4 5 6 6 6 5 6 7 1.8838 1.8481 1.8534 1.5283 1.4203 1.0055 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0008 A1 A2 A3 A4 A5 A6 A7 A8 5 4 1 1 1 2 2 3 4 5 6 6 6 6 6 6 6 7 2 3 4 3 4 4 108.2894 99.562 110.132 108.5531 111.7258 110.6934 102.3051 113.3257 -DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003 D1 D2 D3 6 5 5 4 4 4 5 6 6 7 1 2 -108.2308 64.3886 -177.8279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 150.36849999999998 AuxInfo=1/0/N:6,1,2,3,5,4/E:(2,3,4)/rA:7ClClClOOCH/rB:;;;s4;s1s2s3s4;s5;/rC:;;;;;;; 0.000000 2.897263 0.000000 2.933905 2.897333 0.000000 2.655913 2.602360 2.655992 0.000000 2.943268 3.918629 2.987558 1.456934 0.000000 1.782786 1.791148 1.782595 1.430383 2.326520 0.000000 2.764255 4.153580 3.680005 1.831552 0.972414 2.657866 0.000000 1.9687721 1.6479286 1.4330818 -10.12460 -9.22679 -9.22665 -9.21650 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0.00523 0.00474 0.00033 0.00052 0.00080 -0.01281 0.01420 0.06057 0.08879 -0.06626 -0.00051 0.04665 -0.04826 -0.07232 0.16972 -0.04433 0.00704 -0.00613 0.03414 -0.00301 -0.01837 -0.10277 0.78696 -0.09394 0.02538 2.34034 1.43498 -0.24873 -0.00350 -0.10635 -0.27521 0.09522 0.09562 -0.00074 -0.13137 -0.22240 0.68948 -0.60662 -0.59002 0.74886 -0.39403 2.20895 0.46301 0.10925 0.60002 -0.17953 -1.17156 1.42605 0.21186 0.15784 -0.15153 -0.12511 0.04915 0.00983 -0.03533 -0.07754 -0.24139 -0.03819 -0.15989 0.00402 0.58132 0.24010 0.00148 -0.01489 -0.00315 0.00043 0.12388 0.04455 0.00017 -0.00013 -0.00012 0.00076 -0.00025 0.00124 -0.00441 0.00442 -0.00352 0.00083 -0.00063 0.00063 0.00110 0.00160 0.00207 0.00003 0.00239 -0.00052 -0.00899 0.01043 0.01212 0.00278 -0.00421 -0.01702 -0.08329 -0.04354 0.04980 0.03280 -0.01780 0.07066 0.15677 -0.06164 0.01493 0.05247 -0.03784 -0.03020 -0.00501 -0.22292 -0.24553 -0.40769 -0.08442 0.13016 0.81242 -1.34475 2.14276 -0.26906 -0.00907 -0.28798 0.58293 0.16994 0.12275 -0.18311 0.31947 0.01257 0.43844 0.27512 1.55539 1.04561 0.16991 0.11907 0.09355 -1.96221 0.42230 -0.64648 0.29983 0.14623 0.02713 -0.85136 0.08566 -0.10643 -0.29159 -0.01056 -0.04877 -0.07601 -0.08728 0.03778 0.08204 0.11268 0.16913 -0.42999 -0.05932 0.04703 -0.07712 0.02442 0.03165 -0.09210 -0.00001 -0.00001 0.00001 -0.00008 0.00016 -0.00031 -0.00038 -0.00032 0.00021 -0.00007 -0.00009 -0.00003 -0.00024 -0.00001 0.00011 -0.00003 0.00003 0.00011 0.07858 0.10753 -0.10171 -0.01693 -0.01370 0.11737 -0.13832 -0.05943 -0.01705 -0.15222 -0.03917 -0.03869 0.03632 0.02002 0.08839 -0.04877 0.04890 -0.01289 0.06092 0.01455 -0.00182 -0.00557 -0.03599 0.19043 -0.05105 0.02887 0.04695 -0.01720 0.08498 -0.06246 -0.05837 -0.17361 -0.06896 0.06847 -0.30624 -0.16789 -0.07621 0.30621 0.18089 -0.04578 -0.14894 -0.10003 -0.46549 -0.28596 -0.84984 0.00809 -0.08428 0.70269 0.42711 0.49850 0.02202 0.01440 0.01117 -0.00222 0.00233 -0.02456 -0.01050 0.01007 -0.01319 0.02169 0.02853 0.02707 0.01620 -0.02580 0.00266 0.00391 0.00550 0.00459 0.00004 0.00003 0.00003 0.00023 0.00138 0.00062 0.00074 0.00119 0.00084 0.00026 0.00002 -0.00025 0.00061 -0.00024 0.00001 0.00008 0.00007 0.00011 -0.00883 0.01496 -0.01188 0.00091 -0.00306 0.04065 -0.09542 -0.04325 0.00690 -0.10559 0.00238 -0.01903 0.02511 -0.00906 0.03367 -0.06458 0.04190 -0.01655 0.05706 0.11147 -0.00734 -0.19101 -0.06242 1.46596 -0.46544 0.15788 0.04048 -0.42186 0.01860 0.07928 0.18739 -0.16514 0.01642 0.10923 -0.02865 -0.08062 -0.67181 -0.25246 -0.04036 0.18969 0.11701 0.04198 -0.35473 0.44307 1.65760 -0.04241 0.06692 -0.45288 0.25991 -0.03999 -0.00502 -0.03074 -0.03734 0.02211 -0.01197 0.06134 0.00722 -0.01108 -0.02691 -0.10441 0.00604 -0.01675 -0.02548 -0.06781 -0.03899 -0.02124 0.00112 -0.00387 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74386 1.22398 0.97451 1.01151 1.09383 0.89122 1.80299 1.78849 1.79633 0.22701 0.22824 0.22739 0.92953 0.74490 0.84660 0.93966 0.59330 0.77754 0.74388 1.22395 0.97491 1.01084 1.10079 0.88893 1.78526 1.80406 1.79778 0.22857 0.22674 0.22745 0.70267 0.94553 0.86340 0.56419 0.93170 0.79820 0.74387 1.22397 0.97463 1.01135 1.09792 0.88415 1.80347 1.78700 1.79705 0.22674 0.22845 0.22725 0.93860 0.72512 0.85667 0.92709 0.56248 0.78604 1.13277 0.85879 0.99164 0.90482 0.83688 1.40148 1.05883 0.11193 0.45863 0.31058 1.13271 0.85894 0.99213 0.93531 0.92338 1.12485 1.27404 0.27974 0.31806 0.44382 1.17468 0.81378 0.74417 0.82277 0.80701 0.84092 0.81131 0.17474 0.18052 0.19657 0.49517 0.12742 0.4648 -1.7792 -0.2700 1.8586 -52.6827 -53.0161 -56.3145 -4.4864 -0.5080 -0.7356 1.3217 0.9884 -2.3101 -4.4864 -0.5080 -0.7356 49.4555 1.0457 21.9973 20.1836 -9.5365 10.4577 14.0405 0.5242 5.2706 -1.0635 -457.5975 -357.5045 -299.5205 -18.8961 13.0618 -1.4179 -1.3015 19.2052 0.1811 -136.1462 -127.6033 -105.0033 -2.8552 9.3553 0.4432 0 0 0 0 0 0 0 150.36849999999998 AuxInfo=1/0/N:6,1,2,3,5,4/E:(2,3,4)/rA:7ClClClOOCH/rB:;;;s4;s1s2s3s4;s5;/rC:;;;;;;; 0.000000 3.059573 0.000000 3.034076 3.044916 0.000000 2.747174 2.559666 2.745374 0.000000 3.117464 3.983035 3.060633 1.528309 0.000000 1.883809 1.848150 1.853389 1.420339 2.390712 0.000000 3.105571 4.358296 3.874505 1.963973 1.005455 2.867486 0.000000 1.7831902 1.5273265 1.3620807 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= 85 85 85 85 85 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 1275 NPrTT= 5797 LenC2= 1144 LenP2D= 3643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 1.21D-02 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -1568.63819511601 -1568.59211929902 0.046075816990 -1568.72714582983 -0.135026530811 -1568.73394000290 -0.006794173067 -1568.74675156696 -0.012811564064 -1568.74804379208 -0.001292225117 -1568.74806264841 -0.000018856330 -1568.74806578662 -0.000003138217 -1568.74815259019 -0.000086803563 -1568.74815269738 -0.000000107194 -1568.74815269453 0.000000002853 -1568.74815276034 -0.000000065815 -1568.74815276340 -0.000000003060 -1568.74815276370 -0.000000000301 -1568.74815276371 -0.000000000008 -1568.74815276372 -0.000000000010 -1568.74815276372 -0.000000000004 -1568.74815276 17 1.564774792271e+03 -4.654157570986e+03 1.055848275430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948415. IVT= 42300 IEndB= 42300 NGot= 2818572288 MDV= 2811530578 LenX= 2811530578 LenY= 2811522741 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82868363e-01 -6.99972245e-01 -1.06206967e-01 1 2 3 4 5 6 7 17 17 17 8 8 6 1 0.004919204 -0.032397645 -0.025267808 -0.017529976 -0.000976824 0.022851863 0.003696637 0.027229825 -0.020914785 -0.031606913 0.005712332 0.026284893 0.020904915 0.018288516 -0.010526324 0.001809099 0.008606623 0.012030940 0.017807035 -0.026462828 -0.004458779 0.032397645 0.019023096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1568.76073209511 -1568.76122003819 -0.000487943084 -1568.76100652545 0.000213512741 -1568.76126110461 -0.000254579158 -1568.76127208127 -0.000010976662 -1568.76127256201 -0.000000480734 -1568.76129032533 -0.000017763324 -1568.76129048401 -0.000000158680 -1568.76129048317 0.000000000845 -1568.76129049712 -0.000000013955 -1568.76129050472 -0.000000007600 -1568.76129050518 -0.000000000460 -1568.76129050521 -0.000000000025 -1568.76129050522 -0.000000000015 -1568.76129051 14 1.564216143540e+03 -4.620958553957e+03 1.039765058250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948415. IVT= 42300 IEndB= 42300 NGot= 2818572288 MDV= 2811530578 LenX= 2811530578 LenY= 2811522741 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= 3741 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 75 76 77 78 79 80 81 82 83 84 85 86 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 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 V V -100.749287 -100.737034 -100.736769 -18.895683 -18.863656 -10.132306 -9.227801 -9.215711 -9.215419 -7.054950 -7.042707 -7.041996 -7.039404 -7.038879 -7.027310 -7.027196 -7.027078 -7.026918 -1.080622 -0.925200 -0.832830 -0.787478 -0.778500 -0.593562 -0.520887 -0.476117 -0.469347 -0.432754 -0.388544 -0.325076 -0.322309 -0.318631 -0.312857 -0.297626 -0.290230 -0.282397 -0.279566 -0.138898 -0.115234 -0.047951 -0.041512 0.019710 0.074321 0.281486 0.286362 0.329786 0.440214 0.521214 0.525881 0.556367 0.567016 0.569904 0.591020 0.612141 0.668132 0.676537 0.699118 0.703726 0.719025 0.752893 0.773264 0.819437 0.852735 0.886575 0.938266 0.966205 1.430703 1.563577 5.823156 5.824730 5.832856 5.846386 5.864942 5.866947 5.878676 5.882824 5.883776 8.455337 8.669032 8.677304 22.319508 41.338810 41.376908 217.316576 217.548584 217.557775 137.016922 137.016921 137.016964 29.117026 29.119189 15.963008 21.398449 21.398214 21.398236 20.477859 20.477840 20.478513 20.498491 20.499076 20.497802 20.498364 20.498487 20.498338 2.559957 2.656259 2.859081 3.133347 3.138724 2.717450 2.256577 2.128482 2.072948 2.266648 2.407546 2.345570 2.370325 2.369035 2.558490 2.541280 2.575292 2.631641 2.649721 3.449816 3.163984 2.854107 2.873966 1.558875 2.968792 1.763599 1.707259 2.139047 3.167058 2.833992 2.726299 3.005167 3.328127 3.270627 2.891289 3.136699 2.892636 2.653527 3.067437 3.106238 3.306093 2.788284 2.973485 3.064101 3.219169 3.057066 3.639131 3.561601 5.134390 4.882636 16.522044 16.531682 16.536801 16.523664 16.518255 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-0.01634 -0.01510 -0.00604 -0.00055 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74388 1.22396 0.97478 1.01170 1.09548 0.90170 1.80279 1.78841 1.79522 0.22739 0.22876 0.22792 0.92296 0.73725 0.82704 0.96106 0.65156 0.79292 0.74389 1.22393 0.97511 1.01095 1.10448 0.89701 1.78660 1.80383 1.79567 0.22865 0.22693 0.22781 0.71656 0.94084 0.83406 0.62662 0.93969 0.78028 0.74389 1.22395 0.97492 1.01134 1.10106 0.89340 1.80322 1.78674 1.79636 0.22703 0.22877 0.22760 0.93212 0.71761 0.84439 0.94319 0.60377 0.80077 1.13286 0.85872 0.99968 0.90303 0.83064 1.37980 1.05521 0.14470 0.44866 0.31152 1.13281 0.85890 0.99667 0.94197 0.86914 1.12796 1.28183 0.26419 0.35477 0.46910 1.17493 0.81378 0.75475 0.78824 0.76983 0.79803 0.78076 0.14811 0.18768 0.16605 0.47780 0.14009 Mulliken charges: 1 1 2 3 4 5 6 7 Cl Cl Cl O O C H 0.085218 0.137108 0.139877 -0.064817 -0.297340 -0.382165 0.382118 0.00000 3.58267893e-01 -6.20564189e-01 5.78073603e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9106 -1.5773 0.1469 1.8272 -51.0777 -53.4168 -56.2000 -4.8112 -0.2984 -1.0354 2.4872 0.1480 -2.6352 -4.8112 -0.2984 -1.0354 60.5611 1.3482 25.9533 22.0734 -10.8470 13.3041 15.6706 0.5908 6.3181 -1.6435 -454.3848 -380.4797 -344.4866 -26.4976 17.6515 -3.6544 -4.4425 20.7225 -2.4736 -141.8065 -135.9645 -115.2683 -5.1890 10.5775 -0.4931 0 -1568.7612905 7.883E-9 4.08E-4 1.8491399,0.1100563,-1.9591962,-3.5769972,-0.2218781,-0.7698251 C01 [X(C1H1Cl3O2)] 0.3582679 -0.6205642 0.0578074 @ -0.000112933 0.000205283 0.000239365 -0.000115231 -0.000116548 0.000094379 0.000031650 -0.000083396 0.000287057 -0.000758499 0.000279356 -0.000544360 0.000741149 -0.000922281 0.000039587 0.000428110 -0.000147297 0.000069464 -0.000214245 0.000784883 -0.000185493 150.36849999999998 AuxInfo=1/0/N:6,1,2,3,5,4/E:(2,3,4)/rA:7ClClClOOCH/rB:;;;s4;s1s2s3s4;s5;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000115190 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(CHCl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.36849999999998 0 1 AuxInfo=1/0/N:6,1,2,3,5,4/E:(2,3,4)/rA:7ClClClOOCH/rB:;;;s4;s1s2s3s4;s5;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24193.inp" -scrdir="/scratch/" chk=000115190-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115190 1 2 3 4 5 6 7 35 35 35 16 16 12 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 1.0078250 3 3 3 0 0 0 1 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| 0.000927 0.000385 0.008093 0.003728 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.468618e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 448.2160620673 86 184 86 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 150.36849999999998 AuxInfo=1/0/N:6,1,2,3,5,4/E:(2,3,4)/rA:7ClClClOOCH/rB:;;;s4;s1s2s3s4;s5;/rC:;;;;;;; 0.000000 3.059573 0.000000 3.034076 3.044916 0.000000 2.747173 2.559665 2.745374 0.000000 3.117464 3.983035 3.060633 1.528309 0.000000 1.883809 1.848150 1.853389 1.420339 2.390712 0.000000 3.105572 4.358296 3.874506 1.963973 1.005456 2.867486 0.000000 CHCl3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 150.36849999999998 AuxInfo=1/0/N:6,1,2,3,5,4/E:(2,3,4)/rA:7ClClClOOCH/rB:;;;s4;s1s2s3s4;s5;/rC:;;;;;;; 1.7831901 1.5273266 1.3620807 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= 1275 NPrTT= 5797 LenC2= 1144 LenP2D= 3643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 1.21D-02 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 84 84 84 84 84 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -1568.64588147817 -1568.30169244243 0.344189035732 -1568.56958355367 -0.267891111233 -1568.72916988599 -0.159586332320 -1568.75892498274 -0.029755096758 -1568.76114575922 -0.002220776475 -1568.76119227254 -0.000046513316 -1568.76121725349 -0.000024980951 -1568.76121767855 -0.000000425067 -1568.76125322671 -0.000035548155 -1568.76125340990 -0.000000183194 -1568.76125337821 0.000000031692 -1568.76125342028 -0.000000042075 -1568.76125342290 -0.000000002618 -1568.76125342321 -0.000000000309 -1568.76125342327 -0.000000000060 -1568.76125342327 -0.000000000003 -1568.76125342 17 1.564216121519e+03 -4.620958450647e+03 1.039765013638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948035. IVT= 41920 IEndB= 41920 NGot= 939524096 MDV= 932482766 LenX= 932482766 LenY= 932474929 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= 3741 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 939523936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7906927. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.55D-15 4.17D-09 XBig12= 1.16D+02 4.77D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.55D-15 4.17D-09 XBig12= 3.34D+01 1.01D+00. 21 vectors produced by pass 2 Test12= 7.55D-15 4.17D-09 XBig12= 3.68D-01 1.28D-01. 21 vectors produced by pass 3 Test12= 7.55D-15 4.17D-09 XBig12= 1.37D-03 6.62D-03. 21 vectors produced by pass 4 Test12= 7.55D-15 4.17D-09 XBig12= 1.60D-06 1.75D-04. 6 vectors produced by pass 5 Test12= 7.55D-15 4.17D-09 XBig12= 3.63D-10 2.84D-06. 3 vectors produced by pass 6 Test12= 7.55D-15 4.17D-09 XBig12= 1.44D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 114 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.857 -0.963 51.332 -3.096 -0.842 38.797 123.047 1.736 96.627 -14.137 -0.525 69.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT75.400S 2017-08-29T04:46:09.000+02:00 -100.74929 -100.73704 -100.73677 -18.89568 -18.86365 -10.13231 -9.22781 -9.21571 -9.21542 -7.05495 -7.04271 -7.04200 -7.03941 -7.03888 -7.02731 -7.02720 -7.02708 -7.02692 -1.08062 -0.92520 -0.83283 -0.78748 -0.77850 -0.59356 -0.52089 -0.47612 -0.46935 -0.43275 -0.38854 -0.32508 -0.32231 -0.31863 -0.31286 -0.29762 -0.29023 -0.28240 -0.27956 -0.13890 -0.11524 -0.04795 -0.04151 0.01971 0.07432 0.28147 0.28634 0.32979 0.44022 0.52122 0.52588 0.55638 0.56703 0.56991 0.59103 0.61215 0.66816 0.67654 0.69913 0.70376 0.71907 0.75288 0.77328 0.81945 0.85274 0.88658 0.93825 0.96617 1.43069 1.56356 5.82319 5.82477 5.83286 5.84641 5.86496 5.86700 5.87870 5.88284 5.88378 8.45534 8.66903 8.67731 22.31951 41.33882 41.37691 217.31657 217.54858 217.55777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Cl Cl Cl O O C H 0.085254 0.137116 0.139878 -0.064812 -0.297336 -0.382216 0.382114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl Cl O O C 0.085254 0.137116 0.139878 -0.064812 0.084779 -0.382216 0.00000 3.51645296e-01 -6.00862918e-01 1.79211356e-01 6.08565582e+01 -9.63260439e-01 5.13317059e+01 -3.09574556e+00 -8.42090662e-01 3.87965271e+01 -14.0364 -9.2819 -0.0024 0.0026 0.0032 6.7273 125.0617 176.0979 193.6109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 125.0514 176.0805 193.5657 227.2194 242.7804 303.2714 368.4172 391.5798 494.7034 693.0081 762.6816 814.9124 938.2774 1281.0552 3424.8062 8.8070 3.6623 1.4750 15.6912 18.5656 22.0201 16.3025 18.4822 17.0408 11.5230 12.1192 15.0390 10.5700 1.1209 1.0681 0.0811 0.0669 0.0326 0.4773 0.6447 1.1933 1.3037 1.6697 2.4571 3.2606 4.1534 5.8842 5.4826 1.0838 7.3816 6.3256 20.3004 120.2077 7.0405 0.3509 1.1247 2.6731 4.1219 40.7549 305.5737 187.3485 23.7901 162.2255 56.1035 33.0316 17 17 17 8 8 6 1 -0.16 -0.08 -0.11 0.00 -0.01 0.00 0.17 -0.07 0.11 0.01 -0.16 0.00 -0.06 0.53 0.01 0.00 -0.08 0.00 0.37 0.67 0.02 0.02 -0.06 0.12 -0.05 0.01 -0.11 0.00 0.05 0.12 0.06 -0.01 -0.01 0.01 0.02 -0.24 -0.03 0.01 0.03 0.04 -0.14 -0.93 0.01 0.00 -0.03 0.01 0.02 0.03 -0.01 -0.02 -0.04 0.00 -0.04 0.01 -0.01 0.03 0.14 -0.01 0.02 0.00 -0.05 -0.25 -0.95 0.32 -0.06 -0.09 -0.06 0.40 0.05 -0.21 -0.15 0.08 -0.02 -0.36 -0.01 -0.07 0.07 -0.12 -0.02 -0.19 0.01 0.27 0.34 0.52 0.20 0.26 -0.02 -0.22 -0.10 0.25 0.33 -0.18 -0.07 -0.21 0.06 0.03 -0.28 -0.03 -0.39 -0.22 0.03 0.06 -0.25 -0.04 -0.47 -0.15 0.41 0.03 -0.06 0.01 -0.27 -0.11 -0.41 -0.02 0.30 -0.02 0.31 0.31 0.02 -0.01 0.09 -0.03 0.35 0.36 0.02 -0.06 0.06 -0.19 -0.28 -0.09 0.06 0.01 -0.01 -0.18 0.24 0.03 0.71 0.03 0.11 -0.02 0.04 -0.01 0.00 0.02 -0.39 -0.25 -0.20 -0.08 0.07 0.01 0.53 0.05 -0.07 -0.08 -0.15 0.10 -0.30 0.12 0.13 -0.48 -0.03 -0.20 -0.01 0.00 0.02 -0.42 -0.03 -0.29 0.03 -0.18 -0.20 -0.02 -0.01 -0.03 0.01 0.20 -0.20 0.03 -0.03 0.65 -0.11 -0.02 -0.17 0.03 0.04 0.59 0.13 0.10 0.04 -0.03 0.09 0.03 -0.01 0.03 0.01 0.02 0.12 -0.04 0.01 0.16 0.07 -0.02 0.01 0.01 0.09 -0.90 -0.08 0.00 -0.07 -0.32 0.03 0.00 -0.01 0.12 0.01 -0.04 0.04 0.03 -0.02 0.11 0.01 -0.12 0.14 0.01 0.08 -0.90 -0.13 0.23 -0.03 -0.01 0.22 0.00 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 0.69 0.06 -0.20 -0.62 -0.07 0.11 0.05 0.01 0.13 -0.05 0.16 0.18 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.21 0.00 0.45 -0.04 -0.03 -0.01 -0.25 0.08 -0.68 0.44 0.16 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.03 0.02 0.05 -0.02 0.00 -0.01 -0.02 -0.96 -0.22 0.12 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 0.06 -0.01 0.00 0.00 0.00 0.29 -0.93 0.23 298.150 1.00000 1 2 3 4 5 6 7 17 17 17 8 8 6 1 34.96885 34.96885 34.96885 15.99491 15.99491 12.00000 1.00783 149.90421 1012.08570 1181.63414 1324.98848 0.99785 -0.03524 0.05523 0.03688 0.9989 -0.02893 -0.05415 0.03091 0.99805 asymmetric 1 0.08558 0.07330 0.06537 1.78319 1.52733 1.36208 62429.6 179.92 253.34 278.50 326.92 349.31 436.34 530.07 563.40 711.77 997.08 1097.33 1172.48 1349.97 1843.15 4927.53 0.023778 0.031126 0.032070 -0.008835 -1568.737475 -1568.730127 -1568.729183 -1568.770089 19.532 23.930 86.093 0.000 0.000 0.000 0.889 2.981 40.925 0.889 2.981 28.851 17.754 17.968 16.317 1 0.610 1.928 3.021 2 0.628 1.872 2.370 3 0.635 1.849 2.193 4 0.651 1.800 1.901 5 0.659 1.775 1.782 6 0.695 1.668 1.399 7 0.741 1.537 1.086 8 0.759 1.488 0.994 9 0.850 1.262 0.672 0.115853e+05 4.063909 9.357496 0.100250e+16 15.001084 34.541273 0.356394e-09 -9.448070 -21.754985 1 0.163224e+01 0.212783 0.489952 2 0.114220e+01 0.057743 0.132959 3 0.103261e+01 0.013938 0.032094 4 0.867869e+00 -0.061546 -0.141714 5 0.806619e+00 -0.093332 -0.214904 6 0.625925e+00 -0.203478 -0.468525 7 0.494699e+00 -0.305659 -0.703806 8 0.457960e+00 -0.339172 -0.780973 9 0.333784e+00 -0.476534 -1.097261 0.308394e+02 1.489106 3.428793 1 0.220710e+01 0.343823 0.791681 2 0.174685e+01 0.242255 0.557812 3 0.164730e+01 0.216772 0.499136 4 0.150160e+01 0.176553 0.406529 5 0.144902e+01 0.161074 0.370886 6 0.130111e+01 0.114315 0.263220 7 0.120337e+01 0.080399 0.185124 8 0.117803e+01 0.071157 0.163845 9 0.110118e+01 0.041856 0.096378 0.100000e+01 0.000000 0.000000 0.721400e+08 7.858176 18.094119 0.450612e+06 5.653803 13.018362 000115190 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8938 -1.5272 0.4555 1.8272 -50.6295 -53.9858 -55.5553 -4.3440 1.8736 -2.8802 2.7607 -0.5956 -2.1651 -4.3440 1.8736 -2.8802 11.2884 0.4619 2.3021 5.7052 -11.0785 9.5035 4.8804 -3.4739 -0.2386 -6.0326 -438.6302 -381.1498 -311.3172 -24.3694 17.6005 -3.7409 -4.1139 8.3814 -6.3113 -142.7857 -123.1953 -109.3217 -15.0957 2.6575 -9.3003 (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 -1568.7612534 7.181E-9 3.855E-4 0.0237782 0.0311261 C01 [X(C1H1Cl3O2)] 0.3582201 -0.6206024 0.0577784 -0.1609275 0.0378185 0.0426357 -0.0514525 -0.6946276 -0.3572003 -0.0821119 -0.3405199 -0.4369289 -0.5752086 -0.0074769 0.3274743 0.0048008 -0.1342142 0.011573 0.2357853 0.0142231 -0.3501322 -0.1127733 -0.012296 0.0370403 0.0192947 -0.677271 0.3061349 -0.037104 0.3257048 -0.3477753 -0.1610845 -0.0007467 -0.245561 -0.0638097 -0.4261263 0.0631326 -0.3904128 0.0078095 -0.5192738 -0.5589865 -0.0157888 -0.0495474 0.1425551 0.0780607 -0.1163847 0.0067254 -0.0701687 -0.2888131 1.2500993 -0.0055257 -0.1688489 0.0038949 1.7708659 0.0300378 0.1756848 0.0141372 1.5950457 0.3188812 0.0040155 0.056807 -0.0552832 0.0833126 0.0627068 0.0914332 0.0488141 0.3478775 56.2514637|-1.5696235|51.4756705|-9.3793959|-0.0556566|43.2576571 0.02903579 0.00020317 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