Gaussian 09 GINC-KIMIK2022 CBGUSER 000123404 EM64L-G09RevD.01 26-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 183.82939999999996 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8BrBrCCHHHH/rB:;s1;s2s3;s3;s3;s4;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3930.inp" -scrdir="/scratch/" chk=000123404.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 000123404 1 2 3 4 5 6 7 8 79 79 12 12 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 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 3 3 4 4 3 4 4 5 6 7 8 1.946 1.9461 1.5089 1.0939 1.094 1.094 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 3 3 3 4 4 4 4 4 4 4 5 6 5 6 6 3 7 8 7 8 8 109.4693 106.7208 106.4901 112.3686 112.4119 109.058 109.4769 106.4921 106.7157 112.4111 112.3655 109.0574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 1 1 1 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 7 8 2 7 8 2 7 8 178.2512 60.1153 -63.3622 -63.3589 178.5052 55.0277 60.1223 -58.0136 178.5089 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= 465 NPrTT= 2019 LenC2= 466 LenP2D= 1844. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T EigKep= 9.45D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00637 0.03669 0.05463 0.06085 0.06088 0.15229 0.16000 0.16000 0.16001 0.16173 0.18866 0.22271 0.24191 0.32586 0.34354 0.34360 0.34365 0.35722 RFO step: Lambda=-2.60185655D-06. 1 2 3 0.00191824 0.00000251 0.00000000 0.00000698 0.00000657 0.00000657 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 3.84984 3.84984 2.87097 2.07705 2.07702 2.07702 2.07706 1.88087 1.84241 1.84299 1.97252 1.97253 1.94169 1.88086 1.84299 1.84241 1.97253 1.97251 1.94169 3.13909 1.10952 -1.11525 -1.11525 3.13836 0.91360 1.10952 -0.92005 3.13837 0.00058 0.00058 -0.00014 -0.00017 -0.00016 -0.00016 -0.00017 0.00019 -0.00013 -0.00016 0.00009 0.00011 -0.00013 0.00019 -0.00016 -0.00013 0.00011 0.00010 -0.00013 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 0.00133 0.00133 -0.00118 -0.00034 -0.00033 -0.00033 -0.00034 -0.00116 -0.00077 -0.00081 0.00052 0.00049 0.00145 -0.00117 -0.00081 -0.00077 0.00049 0.00052 0.00145 0.00102 0.00247 -0.00037 -0.00037 0.00108 -0.00176 0.00247 0.00392 0.00108 0.00329 0.00329 0.00015 -0.00033 -0.00030 -0.00030 -0.00033 0.00091 -0.00076 -0.00118 0.00096 0.00094 -0.00107 0.00091 -0.00118 -0.00077 0.00094 0.00096 -0.00107 0.00105 0.00139 0.00123 0.00124 0.00158 0.00142 0.00139 0.00173 0.00157 0.00462 0.00461 -0.00104 -0.00066 -0.00064 -0.00063 -0.00067 -0.00026 -0.00153 -0.00199 0.00147 0.00142 0.00036 -0.00026 -0.00199 -0.00154 0.00142 0.00147 0.00036 0.00207 0.00387 0.00086 0.00086 0.00266 -0.00035 0.00386 0.00565 0.00265 3.85445 3.85445 2.86993 2.07639 2.07639 2.07639 2.07639 1.88061 1.84087 1.84100 1.97398 1.97396 1.94205 1.88061 1.84100 1.84088 1.97396 1.97398 1.94205 3.14116 1.11338 -1.11439 -1.11439 3.14102 0.91325 1.11338 -0.91439 3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000579 0.000192 0.003872 0.001919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.788174e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 3 3 4 4 3 4 4 5 6 7 8 2.0372 2.0372 1.5193 1.0991 1.0991 1.0991 1.0991 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 3 3 3 4 4 4 4 4 4 4 5 6 5 6 6 3 7 8 7 8 8 107.7658 105.5621 105.5953 113.0168 113.0178 111.2506 107.7655 105.5956 105.5626 113.0179 113.0165 111.2505 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 1 1 1 5 5 5 6 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 7 8 2 7 8 2 7 179.8565 63.5707 -63.8989 -63.8991 179.8151 52.3455 63.5709 -52.715 -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 0 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8BrBrCCHHHH/rB:;s1;s2s3;s3;s3;s4;s4;/rC:;;;;;;;; 0.000000 4.619333 0.000000 1.946013 2.832419 0.000000 2.832190 1.946128 1.508942 0.000000 2.491715 3.058012 1.093943 2.174858 0.000000 2.488426 3.028310 1.093960 2.175402 1.781849 0.000000 3.028007 2.488604 2.175443 1.094027 3.094926 2.540138 0.000000 3.057729 2.491710 2.174777 1.093887 2.521148 3.094796 1.781851 0.000000 28.4416282 0.5940223 0.5862153 -0.57843 -0.45956 -0.41192 -0.40658 -0.36825 -0.34102 -0.26296 -0.25716 -0.25560 -0.25260 -0.06660 -0.02767 0.01804 0.02088 0.04915 0.05002 0.05821 0.05943 0.10910 0.13819 0.15436 0.18237 0.18666 0.24487 0.27554 0.28085 0.30057 0.32863 0.38371 0.41794 0.42729 0.44796 0.44964 0.45722 0.48415 0.77426 0.90431 0.99176 1.04741 1.07996 1.15635 5.39977 7.19301 22.45173 22.58255 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 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0.02421 -0.06718 -0.12769 -0.14269 -0.04923 -0.09578 -0.17375 -0.07707 0.03776 -0.07444 0.02536 0.05523 -0.00310 -0.03044 -0.02299 -0.02504 0.00342 -0.01279 -0.00372 -0.00614 0.02481 -0.06324 -0.13913 -0.08832 0.07392 -0.03735 -0.04919 0.06729 0.05415 -0.00670 0.04713 0.04471 -0.00354 0.02011 0.04278 -0.01604 -0.00308 -0.34052 -0.28275 0.64404 0.74610 0.74126 0.74856 0.12801 -0.05959 0.02739 -0.00792 0.00338 -0.00232 -0.01518 -0.01243 -0.00551 -0.02258 -0.05736 -0.03752 -0.06058 -0.08099 -0.08448 0.06057 -0.15370 0.02235 0.05774 -0.01198 -0.09345 -0.20904 -0.23761 -0.00426 -0.38586 -0.02735 -0.12794 0.06612 -1.24614 -1.09608 -0.86818 1.91990 0.24456 -1.06009 0.44172 0.45011 -0.24587 0.40357 0.23484 -0.40982 -0.03641 0.11709 -0.29490 0.25148 -0.47563 1.45424 -1.36686 -1.59047 -1.49043 -0.79059 -0.03593 0.21560 -0.14808 0.10878 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.21317 0.76852 0.98728 1.30750 1.37115 0.20624 0.49924 0.55028 0.02276 0.01933 0.02223 1.21317 0.76852 0.98722 1.30754 1.37114 0.20624 0.49931 0.55029 0.02276 0.01934 0.02223 1.17439 0.81418 0.73029 0.78046 0.73548 0.90524 0.98989 0.07632 0.14706 0.29299 1.17439 0.81418 0.73029 0.78048 0.73544 0.90523 0.98988 0.07636 0.14709 0.29292 0.51073 0.18249 0.51056 0.18220 0.51053 0.18226 0.51075 0.18245 0.0006 0.0002 -0.0460 0.0460 -50.0845 -42.0038 -43.1730 -0.0395 0.0002 -0.0001 -4.9974 3.0833 1.9141 -0.0395 0.0002 -0.0001 0.0038 0.0032 -0.8599 0.0024 0.0007 0.0018 0.0016 0.0011 -0.2077 -0.1260 -1004.2196 -104.3537 -72.1961 -15.2495 0.0008 12.8687 -0.0001 0.0003 0.0006 -193.1704 -194.0977 -26.0646 0.0001 0.0001 5.3120 0 0 0 0 0 0 0 0 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8BrBrCCHHHH/rB:;s1;s2s3;s3;s3;s4;s4;/rC:;;;;;;;; 0.000000 4.763101 0.000000 2.037245 2.889162 0.000000 2.889166 2.037247 1.519250 0.000000 2.561236 3.109422 1.099130 2.195914 0.000000 2.561712 3.106186 1.099113 2.195913 1.814348 0.000000 3.106190 2.561717 2.195912 1.099111 3.122830 2.542737 0.000000 3.109422 2.561245 2.195911 1.099131 2.540657 3.122829 1.814346 0.000000 27.2916914 0.5592377 0.5519800 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= 50 50 50 50 50 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= 465 NPrTT= 2019 LenC2= 466 LenP2D= 1842. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T EigKep= 1.04D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 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= 50 50 50 50 50 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -105.184001286467 -105.195239290300 -0.011238003834 -105.249264943492 -0.054025653192 -105.249936824200 -0.000671880708 -105.250005269164 -0.000068444964 -105.250008262689 -0.000002993525 -105.250008277162 -0.000000014472 -105.250008277330 -0.000000000169 -105.250008277469 -0.000000000138 -105.250008277469 0.000000000000 -105.250008277 10 8.721290594782e+01 -4.065861692513e+02 1.277272405509e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1709390. IVT= 26666 IEndB= 26666 NGot= 939524096 MDV= 938683981 LenX= 938683981 LenY= 938681040 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.25468289e-04 6.67290453e-05 -1.80875186e-02 1 2 3 4 5 6 7 8 35 35 6 6 1 1 1 1 0.025541027 -0.009903048 0.000083963 -0.025496009 0.009888999 0.000088500 -0.014266127 0.012825386 -0.000048161 0.014232377 -0.012816402 0.000001588 -0.001467813 0.001811467 -0.003771190 -0.001683321 0.001749152 0.003739943 0.001671629 -0.001719790 0.003706855 0.001468238 -0.001835765 -0.003801497 0.025541027 0.009815192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -105.254508529774 -105.254594479891 -0.000085950117 -105.254588872985 0.000005606905 -105.254596579094 -0.000007706108 -105.254596694030 -0.000000114937 -105.254596694748 -0.000000000717 -105.254596694758 -0.000000000010 -105.254596694758 0.000000000000 -105.254596695 8 8.701344668608e+01 -4.025102673294e+02 1.258252038067e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1709390. IVT= 26666 IEndB= 26666 NGot= 939524096 MDV= 938683981 LenX= 938683981 LenY= 938681040 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= 1275 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 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 -9.976383 -9.976283 -0.789137 -0.749114 -0.674594 -0.580173 -0.459614 -0.403815 -0.402955 -0.370151 -0.332610 -0.262220 -0.258729 -0.257403 -0.254347 -0.093340 -0.045833 0.018076 0.021647 0.041514 0.047130 0.057411 0.059100 0.106543 0.133729 0.150878 0.174848 0.187701 0.245395 0.270657 0.276712 0.305553 0.324930 0.375832 0.422121 0.427437 0.447614 0.447758 0.459736 0.488496 0.749595 0.896343 0.980350 1.049733 1.080670 1.128602 5.247494 6.879423 22.436554 22.563792 15.959669 15.957483 0.916615 0.585007 1.038374 1.267215 0.904154 1.147538 0.877784 1.029949 0.914706 0.715498 0.712945 0.750951 0.728834 1.280599 1.294028 0.345918 0.275537 0.602000 0.268119 0.182779 0.180928 1.017351 0.633378 1.022487 1.126720 1.253133 1.310063 1.079900 1.184015 1.281584 1.403021 2.149646 1.008321 1.505437 1.088457 1.015320 1.012605 1.028479 2.281317 3.053952 2.953029 2.468864 2.707843 2.486454 2.747927 3.167677 57.395623 57.377224 8.701344668607D+01 PT91.200S 2017-08-26T18:27:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br C C H H H H 0.032301 0.032226 -0.646300 -0.646255 0.306784 0.307239 0.307206 0.306800 0.00000 -0.58017 -0.45961 -0.40382 -0.40296 -0.37015 -0.33261 -0.26222 -0.25873 -0.25740 -0.25435 -0.09334 -0.04583 0.01808 0.02165 0.04151 0.04713 0.05741 0.05910 0.10654 0.13373 0.15088 0.17485 0.18770 0.24539 0.27066 0.27671 0.30555 0.32493 0.37583 0.42212 0.42744 0.44761 0.44776 0.45974 0.48850 0.74959 0.89634 0.98035 1.04973 1.08067 1.12860 5.24749 6.87942 22.43655 22.56379 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 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 -9.97638 -9.97628 -0.78914 -0.74911 -0.67459 -0.58017 -0.45961 -0.40382 -0.40296 -0.37015 -0.33261 -0.26222 -0.25873 -0.25740 -0.25435 -0.09334 -0.04583 0.01808 0.02165 0.04151 0.04713 0.05741 0.05910 0.10654 0.13373 0.15088 0.17485 0.18770 0.24539 0.27066 0.27671 0.30555 0.32493 0.37583 0.42212 0.42744 0.44761 0.44776 0.45974 0.48850 0.74959 0.89634 0.98035 1.04973 1.08067 1.12860 5.24749 6.87942 22.43655 22.56379 -0.00032 0.00014 0.27778 0.40249 0.33684 -0.13752 -0.00010 0.02701 0.11996 0.00038 0.05452 0.00157 0.00000 -0.00082 0.00001 -0.13752 -0.10379 0.01389 0.00007 -0.05012 -0.03261 0.00424 0.00001 0.04201 0.01200 -0.00030 -0.01470 0.00010 0.03130 -0.00010 -0.00003 0.10353 -0.02111 -0.09807 -0.09663 -0.04860 -0.02465 0.00018 0.00010 -0.01274 -0.14862 -0.04795 -0.01114 -0.00014 0.00001 -0.07495 -1.44850 -1.60143 0.03307 -0.01168 0.00214 0.00113 0.15320 0.25093 0.24674 -0.12128 -0.00006 0.03520 0.14647 0.00053 0.08829 0.00616 -0.00004 -0.02588 0.00011 -0.32328 -0.31615 0.05821 0.00048 -0.28796 -0.06736 0.02024 0.00008 0.19229 0.06862 -0.00155 -0.09377 0.00118 -0.15300 -0.00010 -0.00040 0.51527 -0.64823 -0.40117 -0.19885 -0.17320 -0.09247 0.00050 0.00019 0.22373 -0.34143 -0.33040 -0.20763 -0.00017 0.00071 -0.22525 1.97151 2.58698 -0.11411 -0.03823 -0.00029 -0.00058 -0.06588 -0.05800 0.02159 -0.05612 -0.00026 0.01916 0.32098 0.00165 0.37809 0.10768 -0.00004 0.25682 -0.00182 0.40762 0.22311 0.01701 -0.00019 0.16755 -0.20069 -0.02593 -0.00009 -0.01527 0.09523 -0.00034 -0.00825 0.00061 0.12640 -0.00019 0.00006 -0.00815 -0.19002 -0.27724 -0.63555 -0.73406 -0.23817 0.00138 -0.00001 -0.55120 0.29461 0.34457 0.09640 -0.00022 -0.00102 0.26559 0.09302 0.08553 0.01320 0.02867 0.00013 0.00008 0.01992 0.02263 -0.00036 0.05062 -0.00002 -0.12247 -0.06131 -0.00053 -0.18482 0.49310 -0.00213 0.42569 -0.00170 -0.09197 -0.17866 0.11335 0.00018 -0.06099 0.03977 -0.16637 -0.00008 -0.02590 -0.03802 0.00017 -0.06638 0.00070 -0.04453 -0.00012 -0.00014 0.02443 -0.12424 0.26732 0.52576 0.13154 -0.83434 -0.00114 -0.00042 -0.69736 -0.14749 -0.07291 -0.02067 -0.00009 -0.00014 -0.01076 -0.03311 -0.00067 -0.00604 -0.00434 0.00000 0.00000 -0.00008 -0.00008 0.00003 -0.00009 0.07860 0.00003 0.00076 -0.12194 0.00063 -0.00204 -0.48584 0.00240 0.50271 0.00054 0.00032 -0.00013 -0.11965 -0.00035 -0.00017 -0.00007 -0.15936 0.00014 0.00075 0.07253 -0.00155 -0.13966 0.00006 0.04338 0.03455 -0.00006 -0.00025 -0.00078 -0.00181 0.00067 -0.00064 -0.88693 0.88411 0.00001 0.00019 0.00068 -0.00001 0.01528 0.05059 0.00038 -0.00003 0.00025 0.00001 0.00004 -0.00142 -0.00065 0.00530 -0.00280 -0.00989 0.00448 -0.00009 -0.00462 0.07107 0.00041 0.12876 0.04974 0.00004 0.13555 -0.00091 0.42708 0.31725 0.02018 -0.00075 0.46748 -0.34737 -0.06730 -0.00008 -0.06406 0.11906 0.00033 0.07221 -0.00078 0.07428 0.00025 0.00051 -0.57220 0.50283 0.91159 1.34006 1.51116 0.47312 -0.00278 -0.00058 0.81309 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0.00000 -0.00002 0.00001 0.00001 0.00002 0.10154 -0.00007 -0.00059 0.18074 -0.00002 0.00051 0.12159 0.00003 -0.00970 -0.00018 0.00077 -0.00037 -0.23057 0.00095 -0.00080 0.00024 0.18329 0.00044 -0.00619 -0.90405 -0.02142 -2.34277 -0.00097 3.19689 1.20164 0.00730 -0.00105 -0.00059 0.00069 -0.00366 -0.00111 -0.09586 -0.79073 0.00011 -0.00007 0.00071 -0.00253 -1.09539 -1.62775 -0.00540 -0.00002 0.00415 -0.00005 0.00008 -0.00056 -0.00012 0.05638 0.02228 -0.06511 0.12907 -0.14477 -0.10188 0.04962 0.17734 0.07122 -0.03118 -0.06271 -0.02285 0.04702 0.00304 -0.03226 -0.02520 -0.02352 0.01905 -0.00354 0.00218 -0.00333 -0.02910 -0.06083 -0.14029 -0.10811 0.04707 0.03466 -0.04451 0.06804 -0.05514 0.01289 -0.05181 -0.04701 0.00142 -0.03923 0.01768 0.01778 -0.00097 -0.34128 0.27578 0.63053 0.75475 -0.76175 -0.72244 0.12192 0.05859 0.02755 0.00813 0.00318 0.00223 -0.01209 -0.01016 -0.00561 0.02606 -0.06019 -0.06753 0.03934 0.09223 0.07939 -0.04787 -0.14352 -0.02006 0.05015 0.01303 -0.08016 -0.21504 -0.23376 0.37261 0.00521 -0.01751 -0.09960 -0.09318 -1.15184 -1.15135 -1.27174 1.65344 -0.21907 -1.12018 0.44267 -0.39603 0.18888 -0.43887 -0.26244 0.25793 -0.01369 -0.06773 0.37193 -0.24491 -0.40063 -1.38508 -1.32952 -1.59640 1.51411 0.78006 -0.00146 -0.15107 -0.14148 -0.10243 -0.00056 -0.00012 0.05638 0.02225 -0.06508 0.12911 0.14458 -0.10212 0.05112 -0.17677 0.07149 -0.03088 0.06289 -0.02324 -0.04682 0.00323 -0.03264 -0.02528 0.02341 0.01869 -0.00357 0.00207 0.00319 -0.02916 -0.05909 0.14099 -0.10901 -0.04502 0.03493 0.04452 -0.06782 -0.05490 0.01326 -0.05171 -0.04714 0.00127 -0.03943 -0.01760 -0.01811 -0.00092 -0.34112 0.27602 0.62791 -0.75713 0.76585 -0.71782 0.12242 0.05781 0.02755 0.00813 0.00317 0.00223 -0.01206 -0.01017 -0.00561 0.02610 0.05998 -0.06763 0.04002 -0.09174 0.07951 -0.04694 0.14404 -0.02053 -0.04986 0.01387 -0.08111 -0.21581 0.23175 0.37134 0.00380 -0.01806 0.09901 -0.09270 -1.13786 1.16812 -1.30327 -1.62808 -0.21738 1.11968 -0.44216 -0.39055 0.19217 -0.43874 -0.26297 0.25427 -0.01486 0.06747 -0.37464 -0.24547 -0.40042 -1.38490 -1.32390 1.60232 -1.51697 0.77106 -0.00335 -0.14706 -0.14140 -0.10236 -0.00056 0.00012 0.05638 -0.02225 -0.06508 -0.12911 0.14458 -0.10215 -0.05106 0.17677 0.07149 0.03089 -0.06290 -0.02324 -0.04682 -0.00322 -0.03264 0.02528 0.02341 0.01869 0.00357 0.00207 -0.00319 0.02916 -0.05908 0.14098 0.10902 0.04502 0.03493 -0.04452 -0.06782 0.05490 0.01326 0.05171 -0.04714 -0.00127 0.03943 -0.01760 0.01811 -0.00092 -0.34112 -0.27602 0.62790 -0.75713 -0.76586 0.71783 0.12242 -0.05781 0.02755 -0.00813 0.00318 -0.00222 -0.01206 0.01017 -0.00561 -0.02610 0.05998 -0.06765 -0.03998 0.09174 0.07951 0.04694 -0.14404 -0.02052 -0.04985 -0.01387 -0.08111 0.21581 0.23176 0.37133 -0.00381 -0.01806 -0.09901 0.09270 -1.13783 1.16810 1.30332 1.62810 -0.21737 -1.11969 -0.44214 0.39055 0.19216 0.43874 -0.26298 -0.25427 0.01485 0.06747 0.37464 -0.24548 -0.40043 1.38488 -1.32388 1.60233 1.51699 -0.77108 -0.00335 0.14706 -0.14140 0.10236 -0.00056 0.00012 0.05638 -0.02228 -0.06511 -0.12907 -0.14477 -0.10190 -0.04957 -0.17734 0.07122 0.03118 0.06271 -0.02285 0.04702 -0.00304 -0.03226 0.02520 -0.02352 0.01905 0.00354 0.00218 0.00333 0.02910 -0.06083 -0.14030 0.10810 -0.04707 0.03466 0.04451 0.06803 0.05514 0.01289 0.05180 -0.04701 -0.00142 0.03923 0.01768 -0.01778 -0.00097 -0.34128 -0.27578 0.63054 0.75476 0.76173 0.72243 0.12192 -0.05858 0.02755 -0.00813 0.00318 -0.00222 -0.01209 0.01016 -0.00561 -0.02606 -0.06019 -0.06755 -0.03930 -0.09223 0.07939 0.04787 0.14353 -0.02006 0.05014 -0.01302 -0.08016 0.21504 -0.23375 0.37261 -0.00522 -0.01751 0.09960 0.09316 -1.15186 -1.15139 1.27171 -1.65340 -0.21908 1.12018 0.44264 0.39605 0.18887 0.43888 -0.26245 -0.25793 0.01369 -0.06773 -0.37193 -0.24491 -0.40063 1.38509 -1.32955 -1.59640 -1.51408 -0.78004 -0.00146 0.15107 -0.14147 0.10243 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.21540 0.76761 0.97717 1.30299 1.36738 0.23224 0.51252 0.56104 0.02158 0.02093 0.02414 1.21540 0.76761 0.97717 1.30298 1.36738 0.23225 0.51251 0.56104 0.02158 0.02093 0.02414 1.17449 0.81417 0.73498 0.78087 0.69895 0.89463 0.98737 0.09910 0.14086 0.27753 1.17449 0.81417 0.73498 0.78087 0.69895 0.89463 0.98737 0.09910 0.14086 0.27753 0.50787 0.18916 0.50786 0.18914 0.50786 0.18914 0.50787 0.18916 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br C C H H H H -0.003012 -0.003011 -0.602959 -0.602957 0.302966 0.303004 0.303004 0.302965 0.00000 -3.25291905e-06 -2.29659406e-06 -1.90909725e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0049 0.0049 -50.9029 -42.0524 -43.2313 -0.0650 0.0001 0.0000 -5.5074 3.3431 2.1642 -0.0650 0.0001 0.0000 -0.0058 -0.0035 1.1160 -0.0016 -0.0013 0.4642 -0.0016 -0.0012 0.3707 -0.0120 -1067.1727 -106.9109 -72.9217 -13.3113 0.0035 16.6925 -0.0007 0.0050 -0.0003 -204.6917 -205.7188 -26.3245 0.0002 0.0015 6.6599 0 -105.2545967 6.165E-9 3.007E-4 -4.0945862,2.4855462,1.60904,-0.0483528,0.0000407,0.0000139 C01 [X(C2H4Br2)] -0.0000033 -0.0000023 -0.0019091 @ 0.000570685 -0.000143938 0.000006139 -0.000570086 0.000143169 0.000006092 -0.000804440 0.000017944 -0.000037338 0.000805064 -0.000017114 -0.000039789 0.000086309 -0.000016639 0.000189392 0.000140852 -0.000040427 -0.000157835 -0.000141133 0.000040002 -0.000156542 -0.000087251 0.000017002 0.000189880 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8BrBrCCHHHH/rB:;s1;s2s3;s3;s3;s4;s4;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000123404 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2H4Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 183.82939999999996 0 1 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8BrBrCCHHHH/rB:;s1;s2s3;s3;s3;s4;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19803.inp" -scrdir="/scratch/" chk=000123404-Freq.chk nprocshared=8 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 000123404 1 2 3 4 5 6 7 8 79 79 12 12 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 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| 0.000791 0.000298 0.004753 0.002473 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.455548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 84.4170251432 50 102 50 15 15 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 0 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8BrBrCCHHHH/rB:;s1;s2s3;s3;s3;s4;s4;/rC:;;;;;;;; 0.000000 4.763101 0.000000 2.037245 2.889161 0.000000 2.889166 2.037246 1.519250 0.000000 2.561237 3.109421 1.099131 2.195914 0.000000 2.561712 3.106185 1.099112 2.195913 1.814348 0.000000 3.106190 2.561717 2.195912 1.099111 3.122830 2.542737 0.000000 3.109422 2.561245 2.195911 1.099132 2.540658 3.122829 1.814346 0.000000 C2H4Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8BrBrCCHHHH/rB:;s1;s2s3;s3;s3;s4;s4;/rC:;;;;;;;; 27.2916977 0.5592378 0.5519801 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= 465 NPrTT= 2019 LenC2= 466 LenP2D= 1842. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T EigKep= 1.04D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 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= 50 50 50 50 50 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -105.198408007437 -105.204816626841 -0.006408619404 -105.253506471976 -0.048689845135 -105.254520908209 -0.001014436233 -105.254589975550 -0.000069067341 -105.254593490037 -0.000003514487 -105.254593511806 -0.000000021769 -105.254593511870 -0.000000000064 -105.254593511869 0.000000000001 -105.254593512 9 8.701344500486e+01 -4.025102681366e+02 1.258252044766e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1709570. IVT= 26846 IEndB= 26846 NGot= 2818572288 MDV= 2817731993 LenX= 2817731993 LenY= 2817729052 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= 1275 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= 2818572154 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1683582. 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= 1275 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. 25 vectors produced by pass 0 Test12= 1.94D-15 3.70D-09 XBig12= 1.77D+02 9.82D+00. AX will form 25 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.94D-15 3.70D-09 XBig12= 3.63D+01 2.25D+00. 24 vectors produced by pass 2 Test12= 1.94D-15 3.70D-09 XBig12= 3.99D-01 2.01D-01. 24 vectors produced by pass 3 Test12= 1.94D-15 3.70D-09 XBig12= 2.24D-04 5.22D-03. 14 vectors produced by pass 4 Test12= 1.94D-15 3.70D-09 XBig12= 2.07D-08 6.41D-05. 1 vectors produced by pass 5 Test12= 1.94D-15 3.70D-09 XBig12= 3.19D-13 1.46D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 112 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.635 9.214 31.514 0.001 0.000 24.932 175.566 26.260 46.145 0.002 0.000 35.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT52S 2017-08-27T09:31:30.000+02:00 -9.97638 -9.97628 -0.78914 -0.74911 -0.67460 -0.58017 -0.45961 -0.40382 -0.40296 -0.37015 -0.33261 -0.26222 -0.25873 -0.25740 -0.25435 -0.09334 -0.04583 0.01808 0.02164 0.04151 0.04713 0.05741 0.05909 0.10654 0.13373 0.15088 0.17485 0.18770 0.24540 0.27066 0.27672 0.30556 0.32493 0.37583 0.42211 0.42744 0.44763 0.44776 0.45974 0.48852 0.74959 0.89634 0.98035 1.04973 1.08067 1.12860 5.24749 6.87941 22.43656 22.56380 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br C C H H H H -0.003010 -0.003010 -0.602969 -0.602967 0.302970 0.303008 0.303008 0.302969 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Br Br C C -0.003010 -0.003010 0.003009 0.003010 0.00000 -3.52387086e-06 2.33388332e-06 1.90949973e-03 1.00635273e+02 9.21401082e+00 3.15137415e+01 7.87187742e-04 2.14444904e-04 2.49319119e+01 -11.7532 -8.4491 -0.0003 -0.0002 0.0004 13.1461 98.5473 166.1763 175.3993 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 98.5473 166.1763 175.3992 545.8449 612.3425 765.8236 925.3267 1066.7750 1075.7302 1205.6060 1254.8068 1257.2496 1450.1360 1457.0199 3071.1986 3077.6768 3151.3509 3176.7182 4.1017 4.9456 38.7615 7.8361 4.8313 1.0967 1.2617 4.7287 1.0252 1.1184 1.2188 1.1700 1.0986 1.1054 1.0587 1.0544 1.1118 1.1130 0.0235 0.0805 0.7026 1.3756 1.0673 0.3790 0.6365 3.1706 0.6990 0.9578 1.1307 1.0897 1.3611 1.3826 5.8833 5.8843 6.5052 6.6179 4.5141 10.1325 0.0000 92.9667 0.0000 12.6014 0.0001 0.0010 3.9002 45.8899 0.0001 0.0001 13.0368 0.0000 0.0001 11.2718 0.0000 5.2026 35 35 6 6 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.34 0.00 0.00 -0.34 -0.13 -0.08 -0.41 0.13 0.08 -0.41 -0.13 -0.08 -0.41 0.13 0.08 -0.41 -0.02 0.06 0.00 -0.02 0.06 0.00 0.11 -0.37 0.00 0.11 -0.37 0.00 0.20 -0.37 0.01 0.20 -0.37 -0.01 0.20 -0.37 0.01 0.20 -0.37 -0.01 0.49 -0.01 0.00 -0.49 0.01 0.00 0.17 0.10 0.00 -0.17 -0.10 0.00 0.33 0.08 0.01 0.33 0.07 0.00 -0.33 -0.07 0.00 -0.33 -0.08 0.01 0.08 0.03 0.00 0.08 0.03 0.00 -0.49 -0.15 0.00 -0.49 -0.15 0.00 -0.31 -0.14 0.03 -0.31 -0.14 -0.03 -0.31 -0.14 0.03 -0.31 -0.14 -0.03 -0.03 -0.03 0.00 0.03 0.03 0.00 0.34 0.21 0.00 -0.34 -0.21 0.00 0.39 0.13 -0.05 0.39 0.13 0.05 -0.39 -0.13 0.05 -0.39 -0.13 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.01 0.44 0.24 -0.02 -0.44 0.24 0.02 0.44 0.24 -0.01 -0.44 0.24 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.11 -0.39 -0.27 -0.12 0.39 0.27 -0.12 0.39 0.27 0.12 -0.39 -0.27 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.35 0.00 -0.21 0.35 0.00 0.14 -0.39 -0.01 0.11 -0.38 0.01 -0.11 0.38 0.01 -0.14 0.39 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.50 -0.04 0.00 -0.50 0.04 0.00 0.50 -0.04 0.00 -0.50 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.00 0.06 -0.03 0.00 -0.50 0.02 -0.02 -0.50 0.02 0.02 -0.50 0.02 -0.02 -0.50 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.10 0.39 -0.30 -0.07 -0.38 0.30 -0.07 -0.38 0.30 0.07 0.39 -0.30 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.02 0.00 -0.08 -0.02 0.00 -0.49 0.01 -0.06 -0.49 0.01 0.06 0.49 -0.01 0.06 0.49 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 0.00 -0.03 -0.40 -0.30 -0.03 -0.40 0.30 -0.03 -0.40 -0.30 -0.03 -0.40 0.30 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 0.02 -0.06 0.00 0.02 -0.40 -0.29 0.02 -0.40 0.29 -0.02 0.40 0.29 -0.02 0.40 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.04 0.26 -0.42 0.04 0.26 0.42 -0.04 -0.26 0.42 -0.04 -0.26 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.00 0.01 0.05 0.00 -0.04 -0.27 0.42 -0.04 -0.27 -0.42 -0.04 -0.27 0.42 -0.04 -0.27 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 -0.04 -0.28 0.41 0.05 0.28 0.41 0.05 0.28 -0.41 -0.04 -0.28 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.04 0.28 -0.41 -0.04 -0.28 -0.41 0.04 0.28 -0.41 -0.04 -0.28 -0.41 298.150 1.00000 1 2 3 4 5 6 7 8 35 35 6 6 1 1 1 1 78.91834 78.91834 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 185.86797 66.12785 3227.14447 3269.57643 0.99999 -0.0033 -1.0E-5 0.0033 0.99999 -2.0E-5 1.0E-5 2.0E-5 1.0 asymmetric 1 1.30979 0.02684 0.02649 27.29170 0.55924 0.55198 146744.3 141.79 239.09 252.36 785.35 881.02 1101.85 1331.34 1534.85 1547.73 1734.60 1805.38 1808.90 2086.42 2096.32 4418.76 4428.08 4534.09 4570.58 0.055892 0.061272 0.062217 0.024415 -105.198702 -105.193321 -105.192377 -105.230178 38.449 16.329 79.560 0.000 0.000 0.000 0.889 2.981 41.566 0.889 2.981 28.036 36.672 10.367 9.958 1 0.604 1.950 3.483 2 0.624 1.884 2.478 3 0.627 1.873 2.377 4 0.901 1.149 0.553 5 0.972 1.006 0.429 0.588594e-11 -11.230184 -25.858454 0.300796e+15 14.478272 33.337453 0.197633e-24 -24.704139 -56.883383 1 0.208311e+01 0.318712 0.733862 2 0.121422e+01 0.084298 0.194103 3 0.114690e+01 0.059527 0.137065 4 0.288649e+00 -0.539629 -1.242543 5 0.240750e+00 -0.618434 -1.423998 0.100999e+02 1.004316 2.312524 1 0.264228e+01 0.421978 0.971641 2 0.181314e+01 0.258431 0.595059 3 0.175115e+01 0.243324 0.560275 4 0.107734e+01 0.032352 0.074493 5 0.105494e+01 0.023229 0.053486 0.100000e+01 0.000000 0.000000 0.996006e+08 7.998262 18.416679 0.299015e+06 5.475694 12.608250 000123404 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0049 0.0049 -50.8798 -42.0758 -43.2314 0.4583 -0.0001 0.0000 -5.4841 3.3199 2.1642 0.4583 -0.0001 0.0000 -0.0001 0.0000 -0.0173 0.0000 -0.0001 -0.0341 0.0000 0.0000 -0.0133 -0.0117 -1063.0279 -105.9623 -72.9035 33.2224 -0.0035 6.0844 -0.0005 -0.0049 -0.0001 -207.2428 -205.9524 -26.0847 0.0002 -0.0016 1.3388 (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 -105.2545935 2.536E-9 2.979E-4 0.0558919 0.0612723 C01 [X(C2H4Br2)] -0.0000036 -0.0000022 -0.0019095 -0.7295405 0.014287 -0.0001405 0.0441594 -0.1506535 0.0000499 -0.000681 0.0000199 -0.1141404 -0.7294364 0.014277 0.0001504 0.0441533 -0.1506525 -0.0000512 0.0006954 -0.0000216 -0.1141395 0.7926963 -0.1682098 0.0004465 -0.0562367 0.0931604 -0.0005872 0.0006751 -0.0004174 0.092157 0.7928581 -0.1682217 -0.0004643 -0.0562587 0.0931669 0.0005879 -0.000684 0.000421 0.0921575 -0.0315163 0.0768492 -0.0374072 0.0059631 0.0288151 0.0695038 0.0088704 0.0728457 0.0107776 -0.0316969 0.0770779 0.0371345 0.0060891 0.0286795 -0.0694424 -0.0091023 -0.0725535 0.0112053 -0.0317717 0.077087 -0.037131 0.0061238 0.0286695 0.0694428 0.0090363 0.0725608 0.0112118 -0.0315926 0.0768533 0.0374115 0.0060066 0.0288146 -0.0695037 -0.00881 -0.0728549 0.0107707 99.6795954|-12.2491871|32.4694193|-0.0007769|0.0002492|24.9319119 0.12708885 -0.04241644 0.03345148 0.00014303 -0.00006958 0.01494617 -0.00468660 -0.00331639 0.00000316 0.12708830 -0.00331619 0.00187087 -0.00000174 -0.04241632 0.03345165 -0.00000318 0.00000183 0.00102100 -0.00014651 0.00007096 0.01494625 -0.06332369 0.01911751 -0.00007089 -0.02690473 -0.00437086 0.00001235 0.25306718 0.02695102 -0.03189460 0.00003551 0.01192308 0.00143887 -0.00001451 0.05306548 0.48883188 -0.00006325 0.00002838 -0.02336584 0.00001789 0.00000915 0.00023802 -0.00043043 0.00018443 0.59263850 -0.02690363 -0.00437116 -0.00001210 -0.06332317 0.01911730 0.00007233 -0.09305766 -0.08314281 0.00001745 0.25306512 0.01192266 0.00143908 0.00001437 0.02695121 -0.03189461 -0.00003624 -0.08314321 -0.17032422 0.00002943 0.05306478 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0.000005959 -0.000576381 0.000116824 0.000005933 -0.000790366 0.000073468 -0.000037643 0.000791022 -0.000072551 -0.000039887 0.000062836 -0.000031699 0.000195970 0.000117145 -0.000055007 -0.000163953 -0.000117449 0.000054581 -0.000162715 -0.000063726 0.000031943 0.000196336 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8BrBrCCHHHH/rB:;s1;s2s3;s3;s3;s4;s4;/rC:;;;;;;;;