Gaussian 09 GINC-KIMIK2133 CBGUSER 000089602 EM64L-G09RevD.01 17-Jun-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 155.37779999999998 0 1 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:7BrClO1CC3HH/rB:;;s1;s2s3s4;s4;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17580.inp" -scrdir="/scratch/" chk=000089602.chk nprocshared=8 mem=31GB #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 000089602 1 2 3 4 5 6 7 79 35 16 12 12 1 1 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 1 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 4 4 5 5 5 6 7 1.9363 1.7395 1.2285 1.5039 1.0924 1.0918 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 1 1 1 5 5 6 2 2 3 4 4 4 4 4 4 5 5 5 5 6 7 6 7 7 3 4 4 106.6227 108.2976 108.8017 110.4647 112.7293 109.7728 125.668 112.7735 121.5483 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 1 1 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 2 3 2 3 2 3 -91.3577 87.5453 151.1824 -29.9146 27.9653 -153.1316 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 31 100 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= 703 NPrTT= 3255 LenC2= 693 LenP2D= 2576. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T EigKep= 8.06D-03 NBF= 63 NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 63 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.05059 0.05250 0.07640 0.14086 0.16009 0.16983 0.19428 0.23970 0.25808 0.27540 0.33760 0.34578 0.35033 0.91571 RFO step: Lambda=-5.56683053D-07. 1 2 3 0.00416415 0.00000913 0.00000000 0.00000787 0.00000225 0.00000225 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 3.81587 3.57611 2.31529 2.85904 2.07724 2.07394 1.90769 1.84981 1.85272 1.92544 1.95480 1.96812 2.11032 1.94640 2.22644 -1.41086 1.73910 2.84496 -0.28826 0.63731 -2.49591 0.00006 -0.00011 0.00028 0.00013 0.00002 0.00003 0.00025 0.00001 -0.00006 -0.00014 -0.00009 0.00007 -0.00003 0.00017 -0.00013 0.00002 0.00004 -0.00005 -0.00003 0.00005 0.00007 -0.00101 -0.00049 0.00012 0.00043 0.00021 0.00029 0.00135 0.00111 0.00124 -0.00091 -0.00110 -0.00136 0.00013 0.00025 -0.00038 0.00295 0.00346 0.00134 0.00185 0.00468 0.00519 -0.00020 -0.00023 0.00018 0.00031 -0.00005 0.00002 0.00075 -0.00016 -0.00081 -0.00020 -0.00007 0.00049 -0.00021 0.00056 -0.00035 0.00348 0.00374 0.00335 0.00361 0.00291 0.00318 -0.00120 -0.00071 0.00029 0.00074 0.00017 0.00030 0.00210 0.00095 0.00043 -0.00111 -0.00117 -0.00088 -0.00008 0.00081 -0.00073 0.00643 0.00720 0.00469 0.00546 0.00760 0.00837 3.81467 3.57539 2.31559 2.85978 2.07741 2.07425 1.90979 1.85076 1.85315 1.92432 1.95363 1.96725 2.11024 1.94720 2.22571 -1.40443 1.74630 2.84965 -0.28280 0.64491 -2.48755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000113 0.009551 0.004164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.423995e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 3 4 4 4 4 5 5 5 6 7 2.0193 1.8924 1.2252 1.5129 1.0992 1.0975 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 1 1 1 5 5 6 2 2 3 4 4 4 4 4 4 5 5 5 5 6 7 6 7 7 3 4 4 109.3028 105.9861 106.153 110.3194 112.002 112.765 120.9122 111.5203 127.5657 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 1 1 6 6 7 4 4 4 4 4 5 5 5 5 5 2 3 2 3 2 -80.8366 99.6429 163.0041 -16.5163 36.5152 -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 0 155.37779999999998 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:7BrClO1CC3HH/rB:;;s1;s2s3s4;s4;s4;/rC:;;;;;;; 0.000000 3.689924 0.000000 3.415460 2.650885 0.000000 1.936317 2.704279 2.388357 0.000000 2.770780 1.739534 1.228470 1.503926 0.000000 2.504138 3.611912 2.584549 1.092365 2.145652 0.000000 2.510799 2.736602 3.253979 1.091817 2.173184 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1.78912 1.80050 0.22722 0.22757 0.22738 0.87403 0.75800 0.89555 0.84295 0.62759 0.92302 1.13259 0.85907 0.98775 0.84583 1.22109 1.09210 1.04700 0.36249 0.21350 0.32979 1.17432 0.81418 0.72992 0.79613 0.79555 1.00275 0.86107 0.06377 0.33575 0.13600 1.17466 0.81396 0.80866 0.40074 0.85207 0.84998 0.77372 0.11248 0.02536 0.17896 0.50695 0.17104 0.50826 0.17971 0.8801 0.9754 2.1589 2.5272 -47.5275 -47.7295 -41.9745 -1.6102 -0.2566 -0.9719 -1.7836 -1.9857 3.7693 -1.6102 -0.2566 -0.9719 -33.9978 -29.5540 14.8304 -9.7739 -9.5796 2.1627 -7.5619 -11.1255 6.9048 0.0192 -659.7839 -244.7320 -109.5225 23.0460 2.5065 15.1896 5.1809 18.4571 7.2613 -152.5811 -120.4027 -56.7332 -2.0502 8.2286 8.6233 0 0 0 0 0 0 0 155.37779999999998 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:7BrClO1CC3HH/rB:;;s1;s2s3s4;s4;s4;/rC:;;;;;;; 0.000000 3.731758 0.000000 3.710091 2.732119 0.000000 2.019274 2.823236 2.459742 0.000000 2.895891 1.892394 1.225201 1.512937 0.000000 2.551149 3.786144 2.657878 1.099228 2.156916 0.000000 2.552450 2.847919 3.269819 1.097484 2.176595 1.829317 0.000000 4.4203931 1.1916961 1.0178732 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= 63 63 63 63 63 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 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= 703 NPrTT= 3255 LenC2= 690 LenP2D= 2541. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T EigKep= 8.18D-03 NBF= 63 NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 63 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= 63 63 63 63 63 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -625.632107604219 -625.282047732205 0.350059872014 -625.553485360134 -0.271437627929 -625.784997946315 -0.231512586180 -625.785118381278 -0.000120434963 -625.785891673416 -0.000773292138 -625.785921207283 -0.000029533867 -625.785927482319 -0.000006275036 -625.785927568970 -0.000000086651 -625.785927589180 -0.000000020210 -625.785927589352 -0.000000000172 -625.785927589360 -0.000000000008 -625.785927589364 -0.000000000005 -625.785927589 13 6.152736839606e+02 -1.852330718795e+03 4.231900411315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2946277. IVT= 31353 IEndB= 31353 NGot= 4160749568 MDV= 4158685080 LenX= 4158685080 LenY= 4158680670 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= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.46254931e-01 3.83741415e-01 8.49369196e-01 1 2 3 4 5 6 7 35 17 8 6 6 1 1 0.022982250 0.004697192 -0.016510273 -0.027715357 0.038481797 -0.010383082 -0.013664152 -0.007583314 -0.007350560 -0.008620944 0.001278817 0.019687417 0.025225953 -0.036474840 0.013187099 0.001006018 -0.005373148 0.000071138 0.000786232 0.004973494 0.001298261 0.038481797 0.017097787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -625.796179197274 -625.796217405003 -0.000038207729 -625.796216225029 0.000001179974 -625.796217849593 -0.000001624564 -625.796217907059 -0.000000057466 -625.796217942865 -0.000000035807 -625.796217943345 -0.000000000480 -625.796217943368 -0.000000000023 -625.796217943373 -0.000000000005 -625.796217943 9 6.149373343386e+02 -1.839120832029e+03 4.168841920534e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2946277. IVT= 31353 IEndB= 31353 NGot= 4160749568 MDV= 4158685080 LenX= 4158685080 LenY= 4158680670 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= 2016 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 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 -100.719562 -18.835913 -10.078498 -10.002305 -9.198193 -7.022929 -7.011813 -7.009829 -1.040286 -0.804170 -0.771836 -0.690365 -0.532854 -0.474808 -0.448666 -0.437773 -0.406457 -0.373001 -0.297657 -0.295021 -0.283796 -0.271615 -0.269992 -0.141940 -0.061767 -0.049903 0.034362 0.037443 0.047964 0.112193 0.122647 0.139340 0.207142 0.245409 0.267455 0.293493 0.312610 0.335224 0.402748 0.435632 0.446665 0.467571 0.549577 0.606510 0.637340 0.657009 0.720373 0.726036 0.770796 0.818630 0.904574 1.059066 1.105901 1.533533 5.819858 5.868231 5.881192 5.960657 8.665999 22.304873 22.514457 41.431973 217.544707 137.016956 29.116230 15.957798 15.957183 21.398352 20.480633 20.496052 20.498134 2.721935 1.494881 2.190362 1.419466 1.916115 1.409489 1.929462 1.391600 1.884510 1.396756 2.134017 2.259305 2.059532 0.841082 1.498816 1.849299 2.204243 2.321141 0.456030 0.297296 0.375739 1.475060 1.018079 1.219217 1.516980 1.239563 1.153460 1.688148 1.357422 1.969464 1.131929 1.050133 1.113796 3.245324 3.051273 2.523934 3.073393 3.095515 3.121823 2.808943 2.858267 2.663534 3.131072 2.647919 3.093406 5.043251 11.084696 15.955262 16.512525 9.025333 34.766441 57.395704 57.381666 105.847542 561.757517 6.149373343386D+02 PT244.200S 2017-06-17T08:33:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 Br Cl O C C H H 0.096692 0.060502 -0.091206 -0.709438 0.009412 0.322009 0.312028 0.00000 -7.02293 -7.01181 -7.00983 -1.04029 -0.80417 -0.77184 -0.69037 -0.53285 -0.47481 -0.44867 -0.43777 -0.40646 -0.37300 -0.29766 -0.29502 -0.28380 -0.27161 -0.26999 -0.14194 -0.06177 -0.04990 0.03436 0.03744 0.04796 0.11219 0.12265 0.13934 0.20714 0.24541 0.26746 0.29349 0.31261 0.33522 0.40275 0.43563 0.44667 0.46757 0.54958 0.60651 0.63734 0.65701 0.72037 0.72604 0.77080 0.81863 0.90457 1.05907 1.10590 1.53353 5.81986 5.86823 5.88119 5.96066 8.66600 22.30487 22.51446 41.43197 217.54471 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 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 -100.71956 -18.83591 -10.07850 -10.00231 -9.19819 -7.02293 -7.01181 -7.00983 -1.04029 -0.80417 -0.77184 -0.69037 -0.53285 -0.47481 -0.44867 -0.43777 -0.40646 -0.37300 -0.29766 -0.29502 -0.28380 -0.27161 -0.26999 -0.14194 -0.06177 -0.04990 0.03436 0.03744 0.04796 0.11219 0.12265 0.13934 0.20714 0.24541 0.26746 0.29349 0.31261 0.33522 0.40275 0.43563 0.44667 0.46757 0.54958 0.60651 0.63734 0.65701 0.72037 0.72604 0.77080 0.81863 0.90457 1.05907 1.10590 1.53353 5.81986 5.86823 5.88119 5.96066 8.66600 22.30487 22.51446 41.43197 217.54471 -0.00001 0.00005 -0.00057 -0.00012 -0.00021 0.00010 0.00005 0.00000 0.00687 0.33845 -0.32966 0.37564 0.07410 -0.00925 0.01782 0.11719 0.01197 -0.08322 -0.00151 -0.00699 -0.00026 0.00173 -0.00295 0.10847 0.09174 -0.09860 -0.02822 -0.00692 0.00960 -0.03284 0.04634 0.04213 0.00332 0.06615 -0.00107 0.01799 -0.01378 -0.05494 0.13707 0.00032 -0.00350 -0.03990 -0.08579 -0.06141 0.02490 -0.08898 -0.06332 -0.01401 -0.00568 -0.08860 -0.02359 -0.00263 -0.06080 0.02309 -1.34506 -0.43815 0.04332 -1.60186 0.06195 0.06046 -0.01156 -0.00622 0.00419 0.00001 -0.00004 0.00142 0.00229 0.00024 -0.00015 -0.00020 -0.00033 -0.00527 0.19019 -0.20374 0.27919 0.07045 -0.01078 0.01823 0.13538 0.01892 -0.12039 -0.01546 -0.01285 0.00286 -0.00042 -0.01102 0.25492 0.27329 -0.28392 -0.13356 -0.03184 0.11025 -0.12285 0.11376 0.21138 -0.06271 0.60667 -0.05696 -0.33012 -0.09059 -0.59846 0.38217 -0.00136 0.12867 -0.09429 -0.14051 -0.19746 0.09082 -0.13351 -0.16947 0.16742 0.04196 -0.34153 -0.28340 -0.00754 -0.15319 -0.04454 2.00084 0.66543 -0.03316 2.39333 -0.08391 -0.15092 -0.04881 0.00679 -0.00492 0.00000 -0.00002 0.00023 -0.00050 0.00007 -0.00021 -0.00003 0.00007 -0.00307 -0.06192 0.03675 0.02342 0.01627 -0.00404 0.08164 0.20315 0.04508 -0.32132 0.13594 0.06181 -0.19486 -0.11766 0.40070 -0.33797 -0.16215 0.11866 0.00249 0.04132 -0.24867 -0.03948 0.07495 -0.00303 -0.00021 0.02355 -0.00842 -0.01405 0.09468 -0.25177 0.60176 0.34071 -0.94467 0.02014 0.11951 -0.09385 -0.05930 -0.08095 0.07713 -0.13421 -0.10872 0.28994 0.19173 -0.01895 0.23144 0.01693 0.05600 0.01194 -0.01416 0.10172 -0.01093 -0.00039 0.02690 0.00210 -0.00127 0.00000 -0.00001 0.00007 -0.00013 0.00001 0.00007 0.00007 0.00000 -0.00083 -0.01654 0.01398 0.00644 0.01629 0.07284 -0.03118 0.07427 -0.08794 -0.09160 -0.08368 0.10656 -0.07948 0.67697 -0.01412 -0.08680 -0.03749 0.05469 0.04406 -0.16458 -0.07270 0.09698 -0.00630 0.08770 0.11686 0.00580 0.00293 0.02599 -0.04917 -0.08753 0.17663 -1.17539 -0.27556 0.09398 -0.05708 -0.04229 0.06798 0.13574 0.01363 -0.03612 -0.13544 0.06052 0.04022 0.02878 0.04363 0.01192 0.02878 0.00376 0.00147 0.01771 -0.00136 -0.00023 0.00729 0.00149 -0.00020 0.00000 0.00001 -0.00002 0.00035 -0.00005 0.00001 0.00004 0.00004 0.00087 0.05191 -0.03915 -0.01498 -0.08679 0.04122 0.01875 -0.15703 -0.03412 0.28259 0.21541 0.14419 -0.28031 0.07642 0.38528 0.23606 0.18108 -0.18803 -0.21660 -0.06224 0.04001 -0.03344 -0.13143 -0.02815 0.01051 0.09594 -0.03093 -0.16044 -0.02218 0.09129 -0.90193 -0.01467 -0.71326 -0.20872 -0.22013 -0.11970 0.06816 -0.12589 -0.01615 -0.05648 0.10645 -0.16187 -0.13638 0.01313 -0.11455 0.00520 -0.04595 -0.01903 -0.00205 -0.06201 0.00592 -0.00573 -0.01638 -0.00043 0.00081 0.00002 -0.00005 -0.00073 -0.00112 0.00067 0.00028 -0.00004 0.00028 0.00790 0.00224 0.00163 -0.00938 -0.00861 0.00222 0.01589 0.04454 0.00608 -0.09530 0.07127 0.02697 -0.08553 -0.05552 0.20240 -0.28076 -0.24839 0.20443 0.06820 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-2.12633 -1.02089 -0.49034 0.45887 0.07812 1.09081 0.02229 -0.41901 -0.17082 0.96652 0.48144 0.20570 0.18300 -1.30030 0.53917 -0.36371 0.98676 1.57196 -0.06118 -0.08191 0.01000 0.06861 -0.42199 0.07282 -0.00520 0.19273 -0.08848 -0.00012 -0.00042 -0.00193 0.00206 -0.00344 0.00098 0.00122 0.00142 0.00984 -0.00425 0.01521 -0.00935 0.01988 -0.00382 0.02477 0.10604 -0.01361 0.05892 0.08994 0.05401 -0.00712 -0.00421 -0.01808 0.18808 -0.23400 0.20835 0.18689 0.03787 -0.15784 0.19182 -0.40436 -0.60573 0.39514 0.31439 -0.19082 1.49299 1.02976 0.96758 0.00851 -0.01294 -0.32602 0.50462 0.23851 0.21765 -0.19630 0.09563 0.48164 -1.15867 0.70216 0.51490 -0.78497 0.10447 -1.30689 0.29289 -0.08890 -0.11880 -0.10072 -0.37276 0.24755 0.04451 -0.12651 0.03575 0.04893 -0.00002 -0.00003 -0.00026 -0.00043 -0.00048 0.00010 0.00006 -0.00007 0.00677 0.05531 -0.03031 -0.09531 -0.13536 -0.10190 0.14885 -0.01992 0.14775 -0.07695 -0.00765 0.03945 0.04312 0.07045 -0.03187 -0.01336 0.05958 0.02326 0.02580 -0.01637 -0.00870 -0.15640 -0.05745 -0.08302 0.01066 -0.05266 0.10499 0.02931 -0.00292 -0.02834 0.06148 -0.00510 -0.01109 -0.02842 -0.19009 -0.07514 -0.01159 -0.08509 0.08484 -0.01499 0.19809 -0.16767 0.62996 -1.03704 -0.82075 0.01010 0.08536 0.02549 0.00899 0.07710 0.03732 0.01981 0.01576 0.00188 0.00731 0.00005 0.00047 0.00071 0.00393 0.00165 -0.00067 -0.00019 0.00138 -0.01421 -0.01743 0.00776 -0.00794 -0.06830 -0.03657 0.03570 0.02395 0.09793 -0.07697 -0.01506 0.10120 0.07336 0.12759 -0.04192 -0.06247 0.17094 0.04273 0.39538 -0.33633 -0.09596 -1.42914 -1.18318 -1.00089 -1.25297 -0.27484 1.53472 0.00758 0.41975 -0.01309 0.26979 -0.32193 -0.08519 0.00749 -0.25819 0.17432 0.25876 -0.70756 0.03570 -0.10661 0.38549 -0.74419 -1.67689 2.30448 0.98316 -0.35295 -0.13798 -0.05366 -0.14273 -0.08947 -0.11328 -0.10523 -0.14282 -0.04679 -0.02245 -0.00002 0.00003 -0.00036 -0.00042 -0.00046 0.00020 -0.00011 -0.00004 0.00346 0.06208 -0.02003 -0.09289 -0.11207 0.19342 -0.01206 0.03843 -0.14342 -0.08513 -0.00818 -0.00986 -0.01114 -0.07999 -0.04878 -0.03862 0.03007 -0.06153 0.01375 0.01684 -0.03073 0.05089 -0.13437 0.07347 0.04237 -0.07108 -0.09260 0.05457 -0.02232 -0.03117 0.06339 0.01695 -0.01158 -0.00884 -0.18312 -0.03856 0.18911 -0.12449 -0.03063 0.02224 0.11446 -0.10521 0.62716 1.10298 -0.74380 -0.02440 0.07931 0.04974 0.00594 0.06792 0.03494 0.02374 0.01371 -0.00142 0.00664 0.00005 -0.00009 0.00064 0.00354 0.00155 -0.00031 0.00079 -0.00047 -0.00598 -0.01180 0.01039 -0.01079 -0.03900 0.06861 0.00938 0.03491 -0.08155 -0.08557 0.04384 -0.03118 0.00522 -0.14179 -0.07586 -0.08166 0.07895 -0.19503 0.23982 0.35353 -0.26937 0.41168 -1.91144 0.89128 1.06515 -0.39393 -1.23648 0.69007 -1.07336 -0.35589 0.14414 0.34416 -0.01058 -0.22408 -0.13543 -0.60042 -0.07309 0.37886 -0.16555 -0.02009 0.32333 -0.68296 -1.69847 -2.30351 0.80172 0.17677 -0.04997 -0.10976 0.04540 -0.07363 -0.10281 -0.09724 -0.12839 0.01756 -0.02134 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S 1.21781 0.76904 1.10386 1.36540 1.16454 0.34806 0.52512 0.37099 0.01723 0.02301 0.01681 0.74387 1.22397 0.97479 1.01122 1.09317 0.91679 1.79853 1.78843 1.79966 0.22789 0.22856 0.22806 0.86660 0.73795 0.87775 0.89658 0.68671 0.94162 1.13262 0.85903 0.99283 0.84456 1.19632 1.11175 1.04266 0.33753 0.22363 0.33388 1.17441 0.81420 0.73186 0.80084 0.77752 0.99389 0.84324 0.07160 0.30690 0.15218 1.17484 0.81392 0.80701 0.43984 0.83357 0.82020 0.73786 0.09257 0.03875 0.16911 0.50311 0.18391 0.50265 0.17723 Mulliken charges: 1 1 2 3 4 5 6 7 Br Cl O C C H H 0.078143 -0.042146 -0.074801 -0.666631 0.072334 0.312982 0.320118 0.00000 5.72885110e-01 4.42014768e-02 8.84787535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4561 0.1123 2.2489 2.6815 -48.2015 -47.9248 -42.0141 -1.1730 -0.2212 -0.5666 -2.1547 -1.8780 4.0327 -1.1730 -0.2212 -0.5666 -32.6616 -39.2942 17.9314 -8.9500 -12.2192 2.6154 -8.1155 -13.7439 7.2839 -0.9211 -700.0939 -273.5013 -113.6863 13.2379 -5.0394 1.4871 19.3260 13.3377 21.9278 -164.9043 -128.1067 -61.2771 0.5332 6.6641 5.0483 0 -625.7962179 6.242E-9 1.339E-4 -1.6019977,-1.3962383,2.998236,-0.8720884,-0.1644575,-0.4212642 C01 [X(C2H2Br1Cl1O1)] 0.5728851 0.0442015 0.8847875 @ 0.000076820 0.000022277 -0.000001007 0.000013931 -0.000117809 -0.000014207 -0.000122593 -0.000262043 0.000024146 0.000221757 -0.000070039 -0.000071060 -0.000082041 0.000437065 0.000063579 -0.000073368 -0.000049660 -0.000000155 -0.000034506 0.000040209 -0.000001295 155.37779999999998 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:7BrClO1CC3HH/rB:;;s1;s2s3s4;s4;s4;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000089602 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C2H2BrClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.37779999999998 0 1 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:7BrClO1CC3HH/rB:;;s1;s2s3s4;s4;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5209.inp" -scrdir="/scratch/" chk=000089602-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 000089602 1 2 3 4 5 6 7 79 35 16 12 12 1 1 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 1 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| 0.000439 0.000140 0.037284 0.017079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.370008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 181.5030671348 63 135 63 23 23 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 0 155.37779999999998 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:7BrClO1CC3HH/rB:;;s1;s2s3s4;s4;s4;/rC:;;;;;;; 0.000000 3.731758 0.000000 3.710092 2.732120 0.000000 2.019274 2.823236 2.459742 0.000000 2.895892 1.892394 1.225201 1.512937 0.000000 2.551149 3.786144 2.657878 1.099228 2.156917 0.000000 2.552450 2.847919 3.269819 1.097484 2.176595 1.829317 0.000000 C2H2BrClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 155.37779999999998 AuxInfo=1/0/N:4,5,1,2,3/CRV:2.3,5.1/rA:7BrClO1CC3HH/rB:;;s1;s2s3s4;s4;s4;/rC:;;;;;;; 4.4203911 1.1916960 1.0178730 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= 703 NPrTT= 3255 LenC2= 690 LenP2D= 2541. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 63 RedAO= T EigKep= 8.18D-03 NBF= 63 NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 63 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= 63 63 63 63 63 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -625.667102357442 -625.330663850593 0.336438506849 -625.577673789438 -0.247009938845 -625.795007566594 -0.217333777157 -625.794960898283 0.000046668311 -625.796079388210 -0.001118489927 -625.796150272290 -0.000070884080 -625.796172644752 -0.000022372462 -625.796173253552 -0.000000608800 -625.796173263086 -0.000000009534 -625.796173265667 -0.000000002580 -625.796173265987 -0.000000000320 -625.796173265988 -0.000000000001 -625.796173266 13 6.149373488465e+02 -1.839120829473e+03 4.168842402260e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2946251. IVT= 31327 IEndB= 31327 NGot= 402653184 MDV= 400588722 LenX= 400588722 LenY= 400584312 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= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402653047 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2915625. 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= 2016 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= 3.83D-15 4.17D-09 XBig12= 1.17D+02 6.39D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.83D-15 4.17D-09 XBig12= 6.07D+01 1.55D+00. 21 vectors produced by pass 2 Test12= 3.83D-15 4.17D-09 XBig12= 7.84D-01 1.90D-01. 21 vectors produced by pass 3 Test12= 3.83D-15 4.17D-09 XBig12= 3.18D-04 3.20D-03. 18 vectors produced by pass 4 Test12= 3.83D-15 4.17D-09 XBig12= 1.24D-07 7.96D-05. 3 vectors produced by pass 5 Test12= 3.83D-15 4.17D-09 XBig12= 6.24D-12 5.10D-07. 2 vectors produced by pass 6 Test12= 3.83D-15 4.17D-09 XBig12= 1.40D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 107 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.953 0.839 49.670 4.572 1.512 30.721 93.855 4.487 118.771 11.765 -3.112 50.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT59.200S 2017-06-17T08:34:03.000+02:00 -100.71956 -18.83591 -10.07850 -10.00231 -9.19819 -7.02293 -7.01181 -7.00983 -1.04029 -0.80417 -0.77184 -0.69036 -0.53285 -0.47481 -0.44867 -0.43777 -0.40646 -0.37300 -0.29765 -0.29502 -0.28379 -0.27161 -0.26998 -0.14194 -0.06177 -0.04990 0.03436 0.03745 0.04796 0.11219 0.12264 0.13933 0.20714 0.24540 0.26745 0.29350 0.31259 0.33522 0.40273 0.43560 0.44661 0.46757 0.54957 0.60651 0.63734 0.65702 0.72036 0.72602 0.77079 0.81862 0.90456 1.05906 1.10585 1.53354 5.81989 5.86822 5.88117 5.96067 8.66599 22.30487 22.51446 41.43197 217.54471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Br Cl O C C H H 0.078164 -0.042159 -0.074787 -0.666648 0.072330 0.312980 0.320120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br Cl O C C 0.078164 -0.042159 -0.074787 -0.033549 0.072330 0.00000 -5.03079181e-01 1.62074204e-01 9.13005919e-01 5.79526059e+01 8.39286463e-01 4.96701988e+01 4.57159381e+00 1.51175844e+00 3.07213280e+01 -14.2892 -12.0441 -5.0719 -0.0042 -0.0034 -0.0031 46.8012 133.2947 330.7560 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 46.7959 133.2938 330.7559 403.8872 477.2677 571.6612 663.2117 893.8308 999.1523 1152.9323 1221.8354 1424.8771 1732.3611 3077.4878 3174.8688 8.5136 15.8854 3.1750 15.8595 9.9902 4.8457 6.5926 1.6210 3.1665 1.2788 1.1586 1.1019 11.9922 1.0553 1.1124 0.0110 0.1663 0.2046 1.5243 1.3407 0.9330 1.7085 0.7630 1.8625 1.0015 1.0191 1.3181 21.2044 5.8887 6.6062 1.7316 1.7140 3.0843 11.9188 21.2060 112.1058 4.4716 3.7964 130.5530 47.9974 7.6213 13.4907 260.5145 4.1437 0.1578 35 17 8 6 6 1 1 -0.07 0.10 -0.02 0.29 0.01 0.08 -0.29 -0.12 -0.16 0.05 -0.31 0.11 -0.03 -0.14 -0.01 0.13 -0.37 0.40 0.07 -0.56 -0.09 0.26 0.04 -0.04 -0.29 -0.03 0.01 -0.50 -0.06 -0.21 -0.01 -0.06 0.35 -0.21 0.01 0.11 -0.05 -0.12 0.50 0.02 -0.21 0.22 0.01 0.01 0.00 0.10 -0.03 -0.08 -0.10 -0.12 0.06 -0.15 0.22 0.03 -0.07 -0.10 0.12 -0.09 0.37 -0.42 -0.35 0.55 0.32 -0.03 -0.02 -0.02 -0.11 0.40 -0.07 0.34 -0.56 -0.15 0.00 -0.08 0.26 0.04 -0.20 0.24 -0.01 -0.10 0.29 -0.15 -0.17 0.21 0.09 0.05 0.06 -0.04 0.13 0.04 -0.04 -0.09 0.23 -0.19 -0.22 -0.42 -0.25 -0.33 -0.35 0.10 -0.12 -0.48 -0.07 -0.01 -0.28 0.03 0.01 0.02 0.07 -0.06 -0.02 0.20 -0.04 -0.07 -0.32 -0.01 0.07 -0.30 0.22 -0.06 -0.41 -0.18 0.58 0.03 -0.32 -0.22 -0.03 -0.02 -0.04 0.02 0.01 0.02 0.05 0.01 0.13 0.26 0.21 0.33 -0.28 -0.14 -0.38 0.35 0.25 0.28 0.43 0.12 0.24 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.06 -0.04 -0.04 -0.17 0.11 0.01 0.02 -0.06 -0.28 -0.04 -0.58 0.01 0.44 0.58 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.11 0.04 0.23 -0.04 -0.14 -0.23 0.17 0.16 -0.25 -0.13 -0.39 0.72 0.26 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 0.06 -0.06 -0.01 -0.10 0.07 0.03 0.64 0.19 -0.19 -0.69 -0.11 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.10 0.04 0.01 -0.02 -0.01 -0.03 -0.71 -0.18 -0.18 -0.57 -0.28 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.08 -0.01 0.00 -0.01 -0.09 -0.25 0.66 -0.29 0.50 0.39 0.00 0.00 0.00 0.01 0.00 0.00 0.19 0.42 -0.25 0.05 0.03 -0.06 -0.34 -0.57 0.41 -0.10 -0.09 0.06 0.26 -0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.06 0.00 0.00 0.00 0.23 -0.69 -0.18 -0.08 0.41 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.09 -0.03 0.00 0.00 0.00 0.20 -0.60 -0.17 0.08 -0.46 0.59 298.150 1.00000 1 2 3 4 5 6 7 35 17 8 6 6 1 1 78.91834 34.96885 15.99491 12.00000 12.00000 1.00783 1.00783 155.89775 408.27637 1514.43087 1773.05138 0.99999 -0.00174 -0.00479 0.00186 0.9997 0.02454 0.00475 -0.02455 0.99969 asymmetric 1 0.21215 0.05719 0.04885 4.42039 1.19170 1.01787 97520.9 67.33 191.78 475.88 581.10 686.68 822.49 954.21 1286.02 1437.56 1658.81 1757.95 2050.08 2492.48 4427.81 4567.92 0.037144 0.042862 0.043806 0.005085 -625.759030 -625.753311 -625.752367 -625.791088 26.896 17.676 81.495 0.000 0.000 0.000 0.889 2.981 41.042 0.889 2.981 28.485 25.119 11.714 11.968 1 0.595 1.979 4.948 2 0.613 1.920 2.898 3 0.713 1.614 1.256 4 0.769 1.462 0.948 5 0.834 1.300 0.717 6 0.928 1.093 0.501 0.458059e-02 -2.339079 -5.385928 0.556956e+15 14.745821 33.953507 0.159734e-15 -15.796603 -36.373022 1 0.441887e+01 0.645312 1.485885 2 0.152817e+01 0.184171 0.424068 3 0.564644e+00 -0.248225 -0.571560 4 0.440043e+00 -0.356505 -0.820882 5 0.351245e+00 -0.454390 -1.046271 6 0.268783e+00 -0.570598 -1.313851 0.194221e+02 1.288297 2.966413 1 0.494707e+01 0.694348 1.598796 2 0.210788e+01 0.323847 0.745685 3 0.125420e+01 0.098368 0.226501 4 0.116606e+01 0.066721 0.153632 5 0.111104e+01 0.045731 0.105299 6 0.106767e+01 0.028435 0.065475 0.100000e+01 0.000000 0.000000 0.765094e+08 7.883715 18.152925 0.374808e+06 5.573809 12.834169 000089602 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2787 0.4120 2.3206 2.6814 -49.6814 -47.0328 -42.4736 -1.1574 2.3215 2.9155 -3.2855 -0.6368 3.9223 -1.1574 2.3215 2.9155 -62.9773 -9.3957 -2.6654 -22.9081 -7.1290 -2.5930 -18.2973 -1.3366 2.0727 1.1508 -736.6003 -255.5431 -99.6121 10.5494 20.9207 -4.4918 8.1339 7.6718 -0.7639 -169.2911 -139.6438 -58.1182 7.3402 5.5883 3.1892 (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 -625.7961733 1.839E-9 1.401E-4 0.0371437 0.0428619 C01 [X(C2H2Br1Cl1O1)] 0.572891 0.0441948 0.8847481 -0.2732494 -0.0269327 0.0351291 -0.0460647 -0.0547266 0.0114611 0.0751626 0.0069094 -0.1204007 -0.4112726 0.3262146 -0.1053549 0.4137235 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