Gaussian 09 GINC-KIMIK2022 CBGUSER 000012692 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.83139999999997 0 1 AuxInfo=1/0/N:5,4,1,2,3/E:(4,5)/rA:8BrClClCCHHH/rB:;;s2s3;s1s4;s4;s5;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19307.inp" -scrdir="/scratch/" chk=000012692.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012692 1 2 3 4 5 6 7 8 79 35 35 12 12 1 1 1 78.9183361 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 4 5 5 5 4 4 5 6 7 8 1.9513 1.785 1.7847 1.5182 1.0941 1.0946 1.0941 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 2 2 2 3 3 5 1 1 1 4 4 7 4 4 4 4 4 4 5 5 5 5 5 5 3 5 6 5 6 6 4 7 8 7 8 8 108.7498 111.5257 107.4967 109.5579 107.7853 111.6033 110.9135 106.1397 105.941 112.649 111.7951 109.0339 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 2 2 2 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 1 7 8 1 7 8 1 7 8 -60.0839 58.7258 -178.0829 179.4641 -61.7262 61.4651 60.168 178.9776 -57.8311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 38 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 946 NPrTT= 4102 LenC2= 915 LenP2D= 3089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 73 RedAO= T EigKep= 8.54D-03 NBF= 73 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00540 0.04684 0.05778 0.05930 0.07693 0.12690 0.14420 0.16241 0.18938 0.20011 0.22903 0.23923 0.24718 0.27217 0.31623 0.34325 0.34733 0.34803 RFO step: Lambda=-8.60256307D-07. 1 2 0.00102556 0.00000067 0.00000097 0.00000069 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 3.81617 3.51357 3.56404 2.87096 2.07210 2.07709 2.07941 1.91587 1.95944 1.86464 1.86759 1.85281 2.00006 1.93486 1.86277 1.83664 1.95655 1.92817 1.94022 -1.21386 0.86582 3.04025 2.96629 -1.23722 0.93722 0.91745 2.99713 -1.11162 0.00019 -0.00040 0.00021 -0.00013 0.00002 0.00003 -0.00001 0.00006 -0.00007 0.00014 0.00003 0.00001 -0.00017 -0.00008 0.00000 0.00001 0.00006 0.00006 -0.00006 0.00003 0.00002 0.00003 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00003 0.00051 -0.00041 0.00063 -0.00007 -0.00001 0.00005 -0.00022 -0.00021 0.00030 0.00034 0.00034 -0.00093 0.00007 -0.00044 -0.00014 -0.00047 0.00045 0.00076 -0.00026 -0.00165 -0.00183 -0.00128 -0.00180 -0.00198 -0.00142 -0.00091 -0.00108 -0.00053 0.00116 -0.00159 0.00094 -0.00056 0.00007 0.00009 0.00004 0.00061 -0.00028 0.00102 -0.00005 -0.00009 -0.00114 -0.00051 -0.00021 0.00014 0.00040 0.00027 -0.00014 0.00205 0.00171 0.00203 0.00151 0.00116 0.00148 0.00232 0.00197 0.00229 0.00167 -0.00200 0.00157 -0.00063 0.00006 0.00014 -0.00018 0.00040 0.00001 0.00136 0.00028 -0.00102 -0.00108 -0.00094 -0.00035 -0.00033 0.00084 0.00103 -0.00040 0.00040 -0.00012 0.00075 -0.00029 -0.00081 0.00006 0.00141 0.00089 0.00176 3.81784 3.51157 3.56561 2.87034 2.07216 2.07723 2.07923 1.91627 1.95945 1.86600 1.86788 1.85179 1.99898 1.93392 1.86242 1.83631 1.95739 1.92920 1.93983 -1.21346 0.86569 3.04100 2.96600 -1.23803 0.93728 0.91887 2.99802 -1.10985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000401 0.000111 0.002357 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.169621e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 4 5 5 5 4 4 5 6 7 8 2.0194 1.8593 1.886 1.5192 1.0965 1.0991 1.1004 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 2 3 3 5 1 1 1 4 4 7 4 4 4 4 4 4 5 5 5 5 5 5 3 5 6 5 6 6 4 7 8 7 8 8 109.7712 112.2676 106.8361 107.0051 106.1583 114.5948 110.8593 106.7287 105.2318 112.1019 110.4762 111.1665 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 2 2 2 3 3 3 6 6 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 1 7 8 1 7 8 1 7 -69.5492 49.6076 174.1936 169.9559 -70.8873 53.6987 52.5663 171.7231 -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 0 174.83139999999997 AuxInfo=1/0/N:5,4,1,2,3/E:(4,5)/rA:8BrClClCCHHH/rB:;;s2s3;s1s4;s4;s5;s5;/rC:;;;;;;;; 0.000000 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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 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 -100.72525 -100.71735 -10.03082 -9.97845 -9.20573 -9.19785 -7.03161 -7.02394 -7.01751 -7.01712 -7.00941 -7.00922 -0.86903 -0.78239 -0.77030 -0.67073 -0.57603 -0.47464 -0.44546 -0.43422 -0.39250 -0.36776 -0.30452 -0.29263 -0.28125 -0.27685 -0.26001 -0.25449 -0.06668 -0.03645 -0.00046 0.02877 0.03929 0.05322 0.09799 0.13056 0.15734 0.17055 0.24037 0.27404 0.27902 0.28826 0.31869 0.36070 0.40767 0.44552 0.45420 0.56562 0.59750 0.61517 0.65698 0.69460 0.70732 0.73161 0.89450 0.90881 0.94275 1.04507 1.07410 1.14209 5.81367 5.86696 5.87100 5.88249 5.89112 5.89637 6.28355 8.61226 8.71232 22.41488 22.55081 217.46354 217.58984 -0.00003 -0.00001 -0.00032 -0.00013 -0.00061 -0.00031 0.00011 -0.00008 -0.00005 -0.00004 0.00016 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.21403 0.76800 0.99637 1.31352 1.34997 0.22175 0.48245 0.52736 0.02317 0.02151 0.02122 0.74384 1.22401 0.97417 1.01174 1.08999 0.90862 1.80325 1.78342 1.80138 0.22711 0.22876 0.22724 0.93178 0.67944 0.90843 0.94131 0.51579 0.90255 0.74384 1.22401 0.97419 1.01176 1.08904 0.91194 1.78599 1.79971 1.80232 0.22855 0.22742 0.22719 0.71180 0.88637 0.92008 0.58397 0.86522 0.92499 1.17447 0.81397 0.73135 0.82215 0.80335 0.78391 0.98588 0.10619 0.09371 0.28038 1.17439 0.81418 0.72827 0.76026 0.74738 0.92029 0.96105 0.06323 0.20633 0.24657 0.50776 0.14190 0.50680 0.17409 0.50836 0.18318 0.0480 1.5806 -0.3441 1.6183 -57.8145 -52.8932 -51.2395 -0.0019 -0.3538 0.4926 -3.8321 1.0892 2.7429 -0.0019 -0.3538 0.4926 16.4627 14.4754 -0.6178 4.3079 0.6072 -0.7623 6.4698 4.9007 1.1889 -0.5830 -905.3748 -333.9438 -82.2628 15.7428 4.8833 -6.9596 -1.3553 -9.2484 5.0677 -215.8571 -174.0030 -73.8612 4.2517 -1.2270 -1.8103 0 0 0 0 0 0 0 0 174.83139999999997 AuxInfo=1/0/N:5,4,1,2,3/E:(4,5)/rA:8BrClClCCHHH/rB:;;s2s3;s1s4;s4;s5;s5;/rC:;;;;;;;; 0.000000 3.593478 0.000000 4.615177 3.063721 0.000000 2.927642 1.859299 1.886011 0.000000 2.019428 2.811740 2.746110 1.519249 0.000000 3.086930 2.416672 2.431130 1.096508 2.212942 0.000000 2.562034 2.946583 3.042908 2.184683 1.099147 3.122315 0.000000 2.540969 3.789191 2.853907 2.165306 1.100374 2.591878 1.814492 0.000000 3.1983070 0.8439892 0.6842843 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= 73 73 73 73 73 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 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= 946 NPrTT= 4102 LenC2= 911 LenP2D= 3059. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 73 RedAO= T EigKep= 9.49D-03 NBF= 73 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73 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= 73 73 73 73 73 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -1011.16912527665 -1011.18509215178 -0.015966875128 -1011.19833246220 -0.013240310422 -1011.19066530036 0.007667161840 -1011.21866429633 -0.027998995963 -1011.21904963981 -0.000385343480 -1011.21906554831 -0.000015908501 -1011.21906639300 -0.000000844693 -1011.21906648015 -0.000000087144 -1011.21906648227 -0.000000002126 -1011.21906648237 -0.000000000095 -1011.21906648237 -0.000000000002 -1011.21906648 12 9.997078971786e+02 -2.902329572642e+03 6.369177035630e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4578670. IVT= 35429 IEndB= 35429 NGot= 939524096 MDV= 935839617 LenX= 935839617 LenY= 935833847 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= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.88780189e-02 6.21849521e-01 -1.35390517e-01 1 2 3 4 5 6 7 8 35 17 17 6 6 1 1 1 -0.021776798 -0.005547137 -0.005869094 -0.001691029 -0.034651276 0.008368064 0.031569548 0.020744768 0.006330291 -0.022480092 0.009772335 -0.013284709 0.008254004 0.007421459 0.006420716 -0.000601637 0.000038014 -0.002573180 0.003680292 -0.001637395 0.003708689 0.003045712 0.003859232 -0.003100777 0.034651276 0.013373814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.22721658566 -1011.22723242949 -0.000015843822 -1011.22723255931 -0.000000129823 -1011.22723262983 -0.000000070524 -1011.22723266270 -0.000000032863 -1011.22723266440 -0.000000001701 -1011.22723266453 -0.000000000134 -1011.22723266453 -0.000000000002 -1011.22723266454 -0.000000000003 -1011.22723266 9 9.993507467115e+02 -2.884115921875e+03 6.280622655073e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4578670. IVT= 35429 IEndB= 35429 NGot= 939524096 MDV= 935839617 LenX= 935839617 LenY= 935833847 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= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 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 -100.723831 -100.721140 -10.042369 -9.988080 -9.202409 -9.199844 -7.028552 -7.026199 -7.014491 -7.014112 -7.011778 -7.011346 -0.843091 -0.769412 -0.762019 -0.677670 -0.579195 -0.469000 -0.435393 -0.431010 -0.386640 -0.361301 -0.300655 -0.290363 -0.282377 -0.277919 -0.264258 -0.259825 -0.094853 -0.065920 -0.029757 0.027882 0.037094 0.049153 0.094159 0.126770 0.153972 0.166075 0.240467 0.273698 0.279434 0.291372 0.318365 0.354666 0.408197 0.445146 0.455707 0.558432 0.599741 0.611962 0.659910 0.691462 0.705166 0.726499 0.887145 0.897815 0.923717 1.040118 1.070675 1.117127 5.816002 5.851126 5.868997 5.878501 5.889428 5.900676 6.108220 8.586668 8.679964 22.396093 22.537226 217.444685 217.544886 137.017047 137.017020 15.959787 15.957942 21.398375 21.398221 20.479251 20.478749 20.497650 20.498172 20.497768 20.498211 2.077560 1.211501 3.030545 1.731433 1.702157 1.240724 1.637349 1.366459 1.597928 1.332549 2.269539 2.385419 2.217446 2.361693 0.924439 0.890440 2.015809 2.415260 2.097104 0.380625 0.407168 0.450696 1.061877 0.954507 1.348708 1.310782 1.276118 1.345976 1.336003 1.513806 1.471986 2.506677 1.184835 1.052215 1.118871 3.161511 3.261254 2.939953 3.047689 3.271700 3.188225 3.276235 2.930492 3.225462 3.769934 2.956217 2.709460 2.562897 13.870849 16.445077 16.515538 16.506717 16.518202 16.473887 6.161148 34.595019 34.635680 57.401078 57.379175 561.651155 561.760107 9.993507467115D+02 PT126.600S 2017-04-21T08:44:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Cl Cl C C H H H 0.060650 0.097165 0.081588 -0.595367 -0.621949 0.350342 0.319110 0.308462 0.00000 -9.19984 -7.02855 -7.02620 -7.01449 -7.01411 -7.01178 -7.01135 -0.84309 -0.76941 -0.76202 -0.67767 -0.57920 -0.46900 -0.43539 -0.43101 -0.38664 -0.36130 -0.30065 -0.29036 -0.28238 -0.27792 -0.26426 -0.25983 -0.09485 -0.06592 -0.02976 0.02788 0.03709 0.04915 0.09416 0.12677 0.15397 0.16607 0.24047 0.27370 0.27943 0.29137 0.31836 0.35467 0.40820 0.44515 0.45571 0.55843 0.59974 0.61196 0.65991 0.69146 0.70517 0.72650 0.88714 0.89781 0.92372 1.04012 1.07068 1.11713 5.81600 5.85113 5.86900 5.87850 5.88943 5.90068 6.10822 8.58667 8.67996 22.39609 22.53723 217.44468 217.54489 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 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 -100.72383 -100.72114 -10.04237 -9.98808 -9.20241 -9.19984 -7.02855 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-0.03542 0.00025 0.00584 0.00093 0.00255 0.11132 0.01211 -0.01423 0.02802 0.00943 0.00314 0.00185 -0.00002 0.00003 0.00085 0.00364 -0.00056 0.00086 0.00013 0.00024 -0.00095 0.00015 0.00089 -0.00049 -0.00890 -0.01249 0.00409 -0.00619 -0.02759 0.03425 0.01887 0.08797 -0.07800 -0.06540 0.08907 0.00803 0.03086 -0.01180 -0.11087 0.09158 0.03244 -0.16702 0.04089 0.34964 0.06643 0.30421 0.46687 -1.50412 -0.78750 -1.81681 -0.26008 0.84323 -0.26368 -0.62597 0.83905 0.63216 0.15826 -0.34252 -0.09105 -0.23534 -0.09283 -0.53122 0.21186 0.08727 0.39263 0.03288 0.27589 -1.60107 0.57248 1.46805 -1.51463 -1.42090 -0.01779 0.11630 -0.00641 0.04395 -0.00367 0.00343 -0.20001 -0.00124 0.08052 -0.12951 -0.10642 -0.00083 -0.01453 -0.00001 -0.00001 -0.00030 -0.00048 -0.00025 -0.00038 0.00015 -0.00008 -0.00016 0.00002 0.00008 -0.00006 0.03632 0.04661 -0.02488 -0.08572 -0.10117 -0.17228 0.09120 0.02931 0.15409 -0.08741 -0.01928 -0.03457 -0.00241 -0.05185 0.00222 -0.07544 -0.00475 0.04353 -0.08092 -0.00653 0.02419 0.02280 -0.01460 -0.10766 -0.01326 0.11146 -0.01195 -0.10317 0.07531 -0.04866 -0.01262 0.01502 0.07641 0.00553 -0.02372 -0.14473 -0.12779 -0.13898 -0.25494 -0.01349 -0.03023 -0.01696 -0.07612 0.45291 -0.00943 -0.12773 -1.36254 0.21764 0.08843 -0.00747 -0.00503 0.01428 0.00760 -0.00511 0.10550 0.02668 -0.01288 0.02519 0.01192 0.00599 0.00218 -0.00001 0.00006 0.00037 0.00396 -0.00019 0.00187 0.00003 0.00061 0.00049 -0.00097 -0.00087 0.00114 -0.00833 -0.01761 0.00226 -0.00637 -0.02937 -0.07655 0.05488 0.01089 0.06399 -0.09102 -0.08483 -0.09726 0.00824 -0.06740 0.01027 -0.12515 0.03526 0.05693 -0.20306 -0.02508 0.50848 0.11621 -0.22647 -1.62469 -0.30550 1.88294 0.42149 -1.24280 0.08727 -0.14293 -0.24868 0.35609 0.17829 0.34454 -0.07130 -0.11730 -0.00239 -0.32190 -0.44448 0.49665 -0.01222 0.29091 -0.02948 -1.65281 0.75939 -0.10766 2.49192 0.24501 -0.13873 -0.07533 0.08648 -0.09203 0.05998 -0.05959 -0.13273 -0.07779 0.10696 -0.11692 -0.13286 -0.01396 -0.02170 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.21576 0.76829 0.97721 1.33323 1.33618 0.23109 0.51257 0.52597 0.02126 0.02344 0.02195 0.74386 1.22399 0.97444 1.01176 1.09260 0.91445 1.80282 1.78306 1.80101 0.22732 0.22909 0.22748 0.92413 0.67048 0.90106 0.95127 0.55693 0.91026 0.74386 1.22399 0.97448 1.01194 1.09030 0.91952 1.78615 1.79801 1.80257 0.22904 0.22790 0.22749 0.70726 0.86076 0.91958 0.64123 0.86073 0.95278 1.17468 0.81392 0.73722 0.82452 0.76250 0.74632 0.96939 0.11220 0.09920 0.25774 1.17446 0.81419 0.73192 0.76359 0.72197 0.92149 0.95088 0.07294 0.19933 0.22887 0.50496 0.14935 0.50373 0.17932 0.50426 0.19050 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Cl Cl C C H H H 0.033055 0.053994 0.022405 -0.497691 -0.579646 0.345699 0.316940 0.305244 0.00000 -4.09892001e-02 5.66585958e-01 -1.17570111e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1042 1.4401 -0.2988 1.4745 -58.3932 -53.1601 -51.1463 -0.0220 -0.3361 0.6656 -4.1600 1.0731 3.0869 -0.0220 -0.3361 0.6656 15.8729 7.6743 3.3333 5.4476 -1.4036 -0.0743 6.2721 2.1345 2.7699 -0.6321 -955.6091 -367.8432 -87.1938 20.2549 1.2039 -1.0306 6.5827 -15.8164 13.5960 -231.7987 -183.5144 -80.9551 6.9056 -3.4163 -0.0463 0 -1011.2272327 4.254E-9 1.867E-4 -3.092836,0.7978281,2.2950079,-0.0163485,-0.2498799,0.4948855 C01 [X(C2H3Br1Cl2)] -0.0409892 0.566586 -0.1175701 @ -0.000161212 -0.000110458 -0.000071386 -0.000036110 0.000392593 -0.000115215 0.000169870 0.000146389 0.000023821 -0.000149619 -0.000610014 0.000217161 0.000288396 -0.000005719 -0.000111926 -0.000035380 0.000167835 -0.000019798 -0.000030447 0.000025921 0.000033884 -0.000045498 -0.000006546 0.000043459 174.83139999999997 AuxInfo=1/0/N:5,4,1,2,3/E:(4,5)/rA:8BrClClCCHHH/rB:;;s2s3;s1s4;s4;s5;s5;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000012692 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2H3BrCl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.83139999999997 0 1 AuxInfo=1/0/N:5,4,1,2,3/E:(4,5)/rA:8BrClClCCHHH/rB:;;s2s3;s1s4;s4;s5;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18156.inp" -scrdir="/scratch/" chk=000012692-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 000012692 1 2 3 4 5 6 7 8 79 35 35 12 12 1 1 1 78.9183361 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000615 0.000188 0.003299 0.001477 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.895020e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 245.4756912589 73 151 73 28 28 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 0 174.83139999999997 AuxInfo=1/0/N:5,4,1,2,3/E:(4,5)/rA:8BrClClCCHHH/rB:;;s2s3;s1s4;s4;s5;s5;/rC:;;;;;;;; 0.000000 3.593478 0.000000 4.615178 3.063721 0.000000 2.927642 1.859299 1.886011 0.000000 2.019428 2.811740 2.746109 1.519249 0.000000 3.086930 2.416672 2.431130 1.096509 2.212942 0.000000 2.562034 2.946582 3.042909 2.184683 1.099147 3.122315 0.000000 2.540970 3.789191 2.853907 2.165307 1.100374 2.591878 1.814492 0.000000 C2H3BrCl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 174.83139999999997 AuxInfo=1/0/N:5,4,1,2,3/E:(4,5)/rA:8BrClClCCHHH/rB:;;s2s3;s1s4;s4;s5;s5;/rC:;;;;;;;; 3.1983080 0.8439891 0.6842843 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= 946 NPrTT= 4102 LenC2= 911 LenP2D= 3059. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 73 RedAO= T EigKep= 9.49D-03 NBF= 73 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 73 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= 73 73 73 73 73 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -1011.18151987826 -1011.19562529911 -0.014105420854 -1011.20161067695 -0.005985377838 -1011.20762627778 -0.006015600831 -1011.22696821449 -0.019341936706 -1011.22723647735 -0.000268262864 -1011.22725690169 -0.000020424340 -1011.22725846617 -0.000001564474 -1011.22725860841 -0.000000142247 -1011.22725861477 -0.000000006356 -1011.22725861483 -0.000000000059 -1011.22725861483 -0.000000000001 -1011.22725861 12 9.993507778490e+02 -2.884116112575e+03 6.280623848518e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4578786. IVT= 35545 IEndB= 35545 NGot= 402653184 MDV= 398968589 LenX= 398968589 LenY= 398962819 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= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402653027 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4544266. 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= 2701 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= 4.67D-15 3.70D-09 XBig12= 1.23D+02 7.33D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.67D-15 3.70D-09 XBig12= 2.08D+01 1.32D+00. 24 vectors produced by pass 2 Test12= 4.67D-15 3.70D-09 XBig12= 2.63D-01 1.52D-01. 24 vectors produced by pass 3 Test12= 4.67D-15 3.70D-09 XBig12= 4.37D-04 4.61D-03. 20 vectors produced by pass 4 Test12= 4.67D-15 3.70D-09 XBig12= 1.94D-07 8.89D-05. 3 vectors produced by pass 5 Test12= 4.67D-15 3.70D-09 XBig12= 9.12D-12 4.48D-07. 1 vectors produced by pass 6 Test12= 4.67D-15 3.70D-09 XBig12= 9.95D-16 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 120 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.859 11.827 52.264 -4.877 -0.501 29.549 137.279 33.183 93.678 -13.963 -0.053 43.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT73.900S 2017-04-21T08:45:18.000+02:00 -100.72382 -100.72114 -10.04237 -9.98808 -9.20240 -9.19984 -7.02854 -7.02620 -7.01448 -7.01410 -7.01178 -7.01135 -0.84309 -0.76941 -0.76202 -0.67767 -0.57919 -0.46900 -0.43539 -0.43101 -0.38664 -0.36130 -0.30066 -0.29036 -0.28238 -0.27792 -0.26426 -0.25982 -0.09485 -0.06592 -0.02976 0.02787 0.03710 0.04915 0.09415 0.12677 0.15397 0.16607 0.24047 0.27370 0.27942 0.29136 0.31835 0.35466 0.40817 0.44509 0.45567 0.55846 0.59978 0.61198 0.65991 0.69149 0.70524 0.72652 0.88716 0.89782 0.92375 1.04012 1.07068 1.11713 5.81601 5.85114 5.86901 5.87854 5.88944 5.90068 6.10824 8.58668 8.67998 22.39609 22.53723 217.44469 217.54489 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Cl Cl C C H H H 0.033048 0.054016 0.022431 -0.497748 -0.579644 0.345704 0.316948 0.305245 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br Cl Cl C C 0.033048 0.054016 0.022431 -0.152045 0.042549 0.00000 6.63137927e-02 -5.72444617e-01 -6.63851008e-02 7.98588302e+01 1.18267775e+01 5.22635344e+01 -4.87674203e+00 -5.01420594e-01 2.95488849e+01 -7.9157 -0.0044 -0.0035 -0.0034 10.8534 14.9855 91.5129 146.0941 211.8444 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 91.5038 146.0909 211.8438 278.5480 362.6455 598.5270 609.2225 669.4517 892.1910 1064.7128 1131.5910 1185.3227 1237.7632 1284.9570 1430.0561 3070.5082 3143.0246 3163.9384 6.5773 6.2900 15.9975 16.7546 3.4340 6.5733 5.2088 5.8969 1.4864 2.8752 1.2690 1.0663 1.1544 1.2058 1.0956 1.0569 1.0927 1.1073 0.0324 0.0791 0.4230 0.7659 0.2661 1.3874 1.1390 1.5571 0.6971 1.9204 0.9574 0.8827 1.0421 1.1730 1.3201 5.8708 6.3596 6.5307 2.5948 4.0927 2.2119 1.6379 9.0784 64.2047 79.2635 39.4007 36.0926 10.3636 3.7114 12.6742 16.8019 8.5909 13.8240 2.9147 1.2664 0.8159 35 17 17 6 6 1 1 1 -0.05 0.10 0.04 0.22 -0.12 -0.04 -0.08 0.04 0.09 -0.03 -0.12 -0.11 -0.01 -0.25 -0.26 -0.17 -0.10 -0.13 -0.09 -0.55 -0.21 0.09 -0.19 -0.55 0.12 -0.04 0.05 -0.20 0.06 -0.02 -0.02 0.02 0.12 -0.10 0.11 -0.16 -0.02 -0.03 -0.35 -0.29 0.18 -0.19 -0.08 -0.32 -0.31 -0.03 0.03 -0.63 0.20 0.06 -0.03 -0.14 -0.27 0.01 -0.36 0.25 -0.07 0.00 -0.25 0.13 0.11 -0.04 0.22 0.08 -0.36 0.15 0.23 0.18 0.19 0.24 -0.08 0.42 0.13 0.02 0.00 0.24 0.20 0.02 -0.36 -0.37 -0.04 -0.30 0.09 0.05 -0.14 0.22 0.00 -0.47 0.07 0.03 -0.03 0.38 -0.02 -0.11 0.19 0.16 0.00 -0.01 0.01 0.04 -0.13 0.05 0.03 0.02 0.03 -0.06 0.02 -0.25 -0.09 0.26 -0.05 -0.11 0.01 -0.26 -0.21 0.70 -0.14 -0.08 0.18 0.40 0.06 0.02 -0.02 0.02 -0.10 -0.04 0.12 0.03 -0.02 -0.28 0.17 0.19 -0.47 -0.08 0.12 -0.10 0.08 0.23 -0.30 -0.37 0.19 -0.41 0.00 -0.29 0.03 0.02 -0.01 -0.02 0.15 0.05 0.05 0.02 0.01 -0.11 -0.37 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0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.06 0.06 0.04 0.01 0.01 -0.11 0.69 -0.10 -0.05 0.11 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 0.00 0.00 -0.02 -0.06 0.13 0.62 0.01 -0.75 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.02 0.03 -0.12 0.03 0.91 0.03 -0.05 -0.28 0.00 -0.25 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.06 0.07 0.05 -0.01 -0.39 0.06 -0.12 -0.70 0.01 -0.57 -0.11 298.150 1.00000 1 2 3 4 5 6 7 8 35 17 17 6 6 1 1 1 78.91834 34.96885 34.96885 12.00000 12.00000 1.00783 1.00783 1.00783 175.87952 564.27999 2138.34651 2637.41416 0.99998 0.00455 0.00339 -0.00451 0.99994 -0.0101 -0.00343 0.01009 0.99994 asymmetric 1 0.15349 0.04051 0.03284 3.19831 0.84399 0.68428 123047.3 131.65 210.19 304.80 400.77 521.77 861.15 876.53 963.19 1283.66 1531.88 1628.10 1705.41 1780.86 1848.76 2057.53 4417.77 4522.11 4552.20 0.046866 0.053036 0.053980 0.014258 -1011.180392 -1011.174223 -1011.173279 -1011.213001 33.280 19.569 83.602 0.000 0.000 0.000 0.889 2.981 41.401 0.889 2.981 29.544 31.503 13.607 12.657 1 0.602 1.955 3.628 2 0.617 1.907 2.723 3 0.643 1.823 2.028 4 0.679 1.713 1.543 5 0.736 1.549 1.111 6 0.957 1.035 0.452 7 0.968 1.012 0.434 0.276574e-06 -6.558189 -15.100789 0.997091e+15 14.998735 34.535864 0.472401e-20 -20.325689 -46.801630 1 0.224636e+01 0.351480 0.809312 2 0.138951e+01 0.142862 0.328952 3 0.936865e+00 -0.028323 -0.065216 4 0.690756e+00 -0.160675 -0.369968 5 0.504534e+00 -0.297110 -0.684120 6 0.249857e+00 -0.602309 -1.386868 7 0.242771e+00 -0.614803 -1.415636 0.170308e+02 1.231235 2.835023 1 0.280134e+01 0.447365 1.030096 2 0.197673e+01 0.295948 0.681446 3 0.156194e+01 0.193664 0.445928 4 0.135273e+01 0.131210 0.302123 5 0.121032e+01 0.082900 0.190885 6 0.105895e+01 0.024877 0.057281 7 0.105582e+01 0.023591 0.054319 0.100000e+01 0.000000 0.000000 0.916807e+08 7.962278 18.333823 0.638590e+06 5.805222 13.367018 000012692 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1686 -1.4550 -0.1687 1.4744 -58.5778 -53.2083 -51.0423 0.5778 0.1500 -0.5229 -4.3017 1.0678 3.2339 0.5778 0.1500 -0.5229 75.3521 -4.4480 -1.7562 22.4199 2.1802 -2.2678 20.3541 -1.6560 1.0529 -0.3968 -1017.9557 -368.8555 -83.7429 6.7350 -16.1855 -10.5835 3.5102 -2.8741 -0.1115 -239.9182 -191.4223 -81.7920 -1.7768 -3.6122 -2.5655 (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 -1011.2272586 4.792E-9 1.879E-4 0.0468662 0.0530357 C01 [X(C2H3Br1Cl2)] -0.040923 0.5665731 -0.1175482 -0.5348481 -0.0230536 -0.0147965 -0.0583153 -0.0946823 -0.0215919 -0.0540362 -0.0211247 -0.1093457 -0.1704961 0.0277727 0.0048617 0.0118234 -0.6554102 0.0796579 0.0226483 0.1550527 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