Gaussian 09 GINC-KIMIK2108 CBGUSER 000159017 EM64L-G09RevD.01 1-Sep-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;s4;s3;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9739.inp" -scrdir="/scratch/" chk=000159017.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000159017 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 7 6 8 1.9459 1.9462 1.5092 1.094 1.0938 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 6 3 3 3 3 3 3 4 4 4 4 4 4 4 5 7 5 7 7 3 6 8 6 8 8 109.4624 106.5075 106.7275 112.4013 112.3613 109.061 109.4693 106.494 106.7236 112.4091 112.3626 109.061 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 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 6 8 2 6 8 2 6 8 178.2512 60.1192 -63.3592 60.1118 -58.0203 178.5014 -63.3597 178.5083 55.03 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= 9.46D-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) 0.00634 0.03670 0.05460 0.06083 0.06087 0.15217 0.16000 0.16000 0.16001 0.16175 0.18875 0.22271 0.24188 0.32563 0.34357 0.34363 0.34377 0.35731 RFO step: Lambda=-2.59561632D-06. 1 2 3 0.00190720 0.00000249 0.00000000 0.00000697 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 3.84985 2.87095 2.07702 2.07706 2.07702 2.07705 1.88087 1.84297 1.84240 1.97255 1.97252 1.94169 1.88086 1.84299 1.84241 1.97253 1.97252 1.94169 3.13913 1.10957 -1.11521 1.10958 -0.91999 3.13842 -1.11521 3.13841 0.91364 0.00058 0.00058 -0.00013 -0.00016 -0.00017 -0.00016 -0.00017 0.00019 -0.00016 -0.00013 0.00011 0.00009 -0.00013 0.00019 -0.00016 -0.00013 0.00011 0.00010 -0.00013 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00133 0.00133 -0.00119 -0.00033 -0.00034 -0.00033 -0.00034 -0.00116 -0.00081 -0.00077 0.00049 0.00052 0.00144 -0.00116 -0.00081 -0.00077 0.00049 0.00052 0.00144 0.00102 0.00246 -0.00036 0.00247 0.00391 0.00109 -0.00037 0.00108 -0.00175 0.00329 0.00328 0.00016 -0.00030 -0.00034 -0.00030 -0.00033 0.00090 -0.00117 -0.00075 0.00093 0.00096 -0.00107 0.00091 -0.00118 -0.00076 0.00095 0.00096 -0.00107 0.00103 0.00137 0.00121 0.00136 0.00170 0.00154 0.00122 0.00156 0.00140 0.00462 0.00461 -0.00102 -0.00063 -0.00067 -0.00063 -0.00066 -0.00026 -0.00198 -0.00153 0.00142 0.00147 0.00035 -0.00025 -0.00199 -0.00153 0.00143 0.00147 0.00035 0.00205 0.00383 0.00084 0.00383 0.00562 0.00262 0.00084 0.00263 -0.00036 3.85446 3.85446 2.86992 2.07639 2.07639 2.07639 2.07639 1.88061 1.84099 1.84087 1.97396 1.97399 1.94204 1.88061 1.84100 1.84087 1.97396 1.97399 1.94205 3.14118 1.11340 -1.11437 1.11341 -0.91437 3.14104 -1.11437 3.14104 0.91327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000579 0.000192 0.003875 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.775241e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 3 3 4 4 3 4 4 5 7 6 8 2.0372 2.0373 1.5192 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 6 3 3 3 3 3 3 4 4 4 4 4 4 4 5 7 5 7 7 3 6 8 6 8 8 107.7661 105.5944 105.5616 113.0186 113.017 111.2506 107.7655 105.5953 105.5622 113.0179 113.0168 111.2508 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 7 7 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 6 8 2 6 8 2 6 179.8591 63.5737 -63.8966 63.574 -52.7115 179.8182 -63.8968 179.8177 -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;s4;s3;s4;/rC:;;;;;;;; 0.000000 4.619238 0.000000 1.945862 2.832518 0.000000 2.832107 1.946200 1.509159 0.000000 2.488557 3.028132 1.093988 2.175485 0.000000 3.027919 2.488658 2.175566 1.093969 2.540173 0.000000 2.491549 3.057911 1.093756 2.174817 1.781752 3.094791 0.000000 3.057587 2.491892 2.174940 1.093895 3.094875 1.781849 2.521116 0.000000 28.4363186 0.5940462 0.5862360 -0.57844 -0.45955 -0.41191 -0.40654 -0.36828 -0.34104 -0.26296 -0.25716 -0.25559 -0.25259 -0.06657 -0.02768 0.01804 0.02088 0.04916 0.05002 0.05821 0.05943 0.10906 0.13819 0.15440 0.18236 0.18668 0.24488 0.27552 0.28084 0.30057 0.32866 0.38363 0.41794 0.42724 0.44796 0.44963 0.45722 0.48415 0.77428 0.90434 0.99182 1.04747 1.08001 1.15632 5.39982 7.19315 22.45180 22.58249 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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0.00007 0.05404 0.02424 -0.06720 0.12767 0.14270 0.04916 -0.09573 0.17380 0.07707 0.03774 0.07439 0.02530 -0.05530 0.00305 -0.03044 -0.02303 0.02499 -0.00349 0.01277 -0.00372 0.00614 -0.02477 -0.06318 -0.13929 0.08797 0.07409 -0.03736 0.04916 -0.06730 0.05421 0.00668 -0.04718 0.04470 0.00350 -0.02015 0.04276 0.01602 -0.00308 -0.34059 -0.28293 0.64419 0.74683 -0.74026 0.74856 0.12802 -0.05956 0.02740 -0.00792 0.00355 -0.00206 -0.01517 -0.01244 -0.00551 0.02257 0.05737 0.03747 -0.06060 0.08103 0.08447 0.06056 0.15364 0.02224 -0.05789 0.01188 -0.09342 -0.20942 0.23723 0.00182 0.38583 -0.02740 0.12794 -0.06578 -1.24606 -1.09879 0.86154 1.92123 0.24407 1.05963 -0.44228 0.44995 0.24617 -0.40440 0.23523 0.40906 0.03633 0.11636 0.29505 0.25150 -0.47526 1.45460 -1.36692 -1.59157 1.48861 -0.79074 -0.03595 0.21562 -0.14807 0.10877 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 0.76853 0.98733 1.30747 1.37116 0.20623 0.49919 0.55025 0.02276 0.01933 0.02222 1.21317 0.76852 0.98727 1.30749 1.37113 0.20630 0.49929 0.55031 0.02276 0.01934 0.02223 1.17439 0.81418 0.73029 0.78049 0.73551 0.90522 0.98993 0.07630 0.14706 0.29301 1.17439 0.81418 0.73030 0.78053 0.73538 0.90518 0.98988 0.07642 0.14709 0.29288 0.51055 0.18223 0.51056 0.18222 0.51080 0.18235 0.51075 0.18247 -0.0012 0.0000 0.0460 0.0460 -50.0845 -42.0032 -43.1729 0.0402 -0.0003 0.0000 -4.9977 3.0837 1.9140 0.0402 -0.0003 0.0000 -0.0127 -0.0012 0.8603 -0.0041 -0.0008 -0.0014 -0.0036 -0.0006 0.2077 -0.1260 -1004.1951 -104.3620 -72.1943 15.2486 -0.0010 -12.8750 0.0006 0.0000 0.0006 -193.1615 -194.0900 -26.0657 0.0003 -0.0003 -5.3140 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;s4;s3;s4;/rC:;;;;;;;; 0.000000 4.763107 0.000000 2.037248 2.889160 0.000000 2.889166 2.037253 1.519240 0.000000 2.561702 3.106223 1.099112 2.195913 0.000000 3.106220 2.561719 2.195905 1.099112 2.542721 0.000000 2.561235 3.109400 1.099135 2.195911 1.814351 3.122830 0.000000 3.109403 2.561244 2.195905 1.099130 3.122830 1.814349 2.540670 0.000000 27.2918882 0.5592364 0.5519788 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 -105.184005274748 -105.195249232675 -0.011243957927 -105.249264438796 -0.054015206121 -105.249936483991 -0.000672045195 -105.250004931659 -0.000068447668 -105.250007924768 -0.000002993110 -105.250007938087 -0.000000013318 -105.250007940636 -0.000000002549 -105.250007940704 -0.000000000068 -105.250007940704 0.000000000000 -105.250007941 10 8.721290843030e+01 -4.065845553798e+02 1.277264633068e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1709490. IVT= 26766 IEndB= 26766 NGot= 2818572288 MDV= 2817732073 LenX= 2817732073 LenY= 2817729132 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. -4.87842740e-04 8.03551786e-06 1.81101635e-02 1 2 3 4 5 6 7 8 35 35 6 6 1 1 1 1 -0.025583590 -0.009908049 -0.000091657 0.025468654 0.009870451 -0.000083807 0.014381956 0.012679642 -0.000057065 -0.014272560 -0.012693117 0.000026323 0.001663401 0.001737533 -0.003726366 -0.001672741 -0.001740660 -0.003737378 0.001473240 0.001884012 0.003871075 -0.001458360 -0.001829813 0.003798874 0.025583590 0.009813472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -105.254508244817 -105.254594487274 -0.000086242457 -105.254588848622 0.000005638653 -105.254596598643 -0.000007750022 -105.254596714408 -0.000000115764 -105.254596715128 -0.000000000720 -105.254596715138 -0.000000000010 -105.254596715139 0.000000000000 -105.254596715 8 8.701344980462e+01 -4.025103185871e+02 1.258252251552e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1709490. IVT= 26766 IEndB= 26766 NGot= 2818572288 MDV= 2817732073 LenX= 2817732073 LenY= 2817729132 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 -0.789138 -0.749113 -0.674595 -0.580173 -0.459615 -0.403818 -0.402955 -0.370151 -0.332609 -0.262220 -0.258728 -0.257403 -0.254347 -0.093342 -0.045833 0.018076 0.021646 0.041513 0.047130 0.057411 0.059100 0.106544 0.133728 0.150876 0.174849 0.187702 0.245394 0.270657 0.276712 0.305553 0.324929 0.375836 0.422121 0.427439 0.447614 0.447758 0.459736 0.488496 0.749593 0.896342 0.980348 1.049731 1.080670 1.128603 5.247488 6.879413 22.436551 22.563795 15.959669 15.957483 0.916626 0.585005 1.038369 1.267214 0.904155 1.147541 0.877784 1.029948 0.914705 0.715498 0.712946 0.750948 0.728833 1.280599 1.294027 0.345919 0.275539 0.602004 0.268115 0.182779 0.180928 1.017331 0.633377 1.022487 1.126714 1.253143 1.310059 1.079895 1.184009 1.281584 1.403021 2.149602 1.008320 1.505514 1.088474 1.015321 1.012605 1.028479 2.281312 3.053951 2.953021 2.468860 2.707845 2.486454 2.747925 3.167674 57.395623 57.377225 8.701344980462D+01 PT106.500S Fri Sep 1 20:40:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br C C H H H H 0.032365 0.032171 -0.646379 -0.646228 0.307219 0.307220 0.306852 0.306781 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 0.37584 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 6.87941 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 -0.67460 -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 0.02165 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 0.37584 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 6.87941 22.43655 22.56379 -0.00032 0.00014 0.27778 -0.40249 0.33685 -0.13752 0.00010 0.02702 -0.11996 0.00038 -0.05452 0.00157 0.00000 -0.00082 -0.00001 0.13751 -0.10379 0.01389 -0.00007 0.05012 0.03261 0.00424 0.00001 0.04201 0.01199 -0.00030 0.01470 0.00010 -0.03130 0.00009 0.00003 0.10353 0.02111 0.09808 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 -1.60144 0.03307 -0.01168 0.00214 0.00113 0.15320 -0.25092 0.24674 -0.12128 0.00006 0.03521 -0.14647 0.00052 -0.08829 0.00616 0.00004 -0.02588 -0.00011 0.32327 -0.31615 0.05821 -0.00047 0.28796 0.06736 0.02024 0.00008 0.19229 0.06861 -0.00153 0.09379 0.00116 0.15299 0.00010 0.00039 0.51526 0.64823 0.40118 0.19886 0.17318 -0.09247 -0.00049 -0.00018 -0.22373 -0.34143 -0.33041 -0.20763 -0.00016 0.00069 -0.22524 1.97150 2.58699 -0.11411 -0.03823 0.00029 0.00058 0.06588 -0.05800 -0.02159 0.05612 -0.00026 -0.01919 0.32098 -0.00163 0.37810 -0.10767 -0.00003 -0.25681 -0.00180 0.40762 -0.22311 -0.01700 -0.00019 0.16754 -0.20069 0.02593 0.00008 0.01527 -0.09523 0.00034 -0.00825 -0.00061 0.12640 -0.00019 0.00006 0.00815 -0.19002 -0.27727 -0.63557 -0.73404 0.23814 0.00138 -0.00002 -0.55119 -0.29461 -0.34457 -0.09640 0.00023 0.00099 -0.26560 -0.09302 -0.08553 -0.01320 -0.02867 0.00013 0.00008 0.01992 -0.02263 -0.00036 0.05062 0.00002 -0.12247 0.06129 -0.00052 0.18481 0.49310 0.00210 0.42570 0.00166 0.09197 -0.17865 0.11336 -0.00017 0.06099 -0.03977 -0.16637 -0.00008 -0.02590 -0.03802 0.00016 0.06638 0.00069 0.04452 0.00012 0.00014 0.02444 0.12425 -0.26733 -0.52575 -0.13149 -0.83434 0.00112 0.00040 0.69736 -0.14749 -0.07291 -0.02067 -0.00008 -0.00014 -0.01076 -0.03311 -0.00066 -0.00604 -0.00434 0.00000 0.00000 0.00008 -0.00008 -0.00003 0.00009 0.07860 -0.00003 0.00075 0.12194 0.00063 0.00201 -0.48582 -0.00235 0.50272 0.00054 -0.00032 0.00013 -0.11965 -0.00034 -0.00017 0.00006 0.15936 -0.00013 -0.00074 -0.07253 -0.00153 0.13965 0.00006 0.04339 0.03455 0.00006 -0.00025 -0.00078 -0.00180 0.00064 0.00064 -0.88693 0.88410 0.00001 -0.00019 -0.00068 0.00001 -0.01527 -0.05059 -0.00037 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 -0.00040 0.12877 -0.04973 0.00005 -0.13554 -0.00090 0.42707 -0.31725 -0.02018 -0.00074 0.46748 -0.34738 0.06730 0.00007 0.06406 -0.11907 -0.00032 0.07223 0.00076 0.07428 0.00024 0.00050 0.57219 0.50284 0.91168 1.34010 1.51111 -0.47306 -0.00277 -0.00054 0.81306 -0.09877 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0.00000 0.00002 0.00001 -0.00001 -0.00002 0.10154 0.00007 -0.00058 -0.18075 -0.00001 -0.00050 0.12159 -0.00003 -0.00970 -0.00017 -0.00075 0.00037 -0.23057 0.00091 -0.00079 -0.00024 -0.18329 -0.00044 0.00605 0.90401 -0.02095 2.34282 -0.00094 3.19704 1.20143 -0.00712 -0.00109 -0.00057 0.00068 -0.00359 0.00109 -0.09586 -0.79074 0.00013 0.00008 -0.00070 0.00247 1.09532 1.62782 0.00528 0.00000 -0.00405 0.00005 -0.00008 -0.00056 -0.00012 0.05638 -0.02225 -0.06508 0.12911 -0.14458 -0.10212 -0.05112 -0.17677 -0.07149 -0.03089 -0.06289 -0.02324 0.04683 -0.00323 -0.03263 -0.02528 -0.02342 -0.01869 0.00357 0.00208 0.00319 -0.02916 -0.05909 0.14098 0.10901 -0.04504 -0.03493 -0.04452 0.06783 -0.05490 -0.01326 0.05171 0.04714 -0.00127 -0.03943 0.01760 0.01811 0.00092 -0.34112 0.27602 0.62790 -0.75715 0.76579 -0.71788 0.12241 0.05782 0.02755 0.00813 0.00317 0.00223 -0.01206 0.01017 -0.00561 0.02610 -0.05998 -0.06762 -0.04002 -0.09174 -0.07951 -0.04695 -0.14403 -0.02052 0.04986 -0.01387 -0.08110 -0.21580 -0.23177 -0.37135 -0.00381 -0.01805 0.09902 -0.09275 -1.13790 1.16800 1.30302 -1.62837 0.21738 -1.11970 0.44225 -0.39058 -0.19214 0.43871 0.26296 -0.25433 -0.01485 -0.06747 0.37462 0.24547 -0.40042 -1.38489 -1.32388 1.60236 -1.51692 0.77119 -0.00333 -0.14710 -0.14140 -0.10236 -0.00056 0.00012 0.05638 0.02225 -0.06508 -0.12911 -0.14458 -0.10215 0.05104 0.17678 -0.07149 0.03089 0.06289 -0.02324 0.04682 0.00322 -0.03263 0.02528 -0.02342 -0.01869 -0.00357 0.00207 -0.00319 0.02916 -0.05910 0.14098 -0.10900 0.04505 -0.03493 0.04453 0.06782 0.05491 -0.01326 -0.05171 0.04714 0.00127 0.03943 0.01760 -0.01811 0.00092 -0.34111 -0.27602 0.62792 -0.75709 -0.76583 0.71787 0.12241 -0.05781 0.02755 -0.00813 0.00318 -0.00222 -0.01206 -0.01017 -0.00561 -0.02610 -0.05998 -0.06765 0.03997 0.09175 -0.07951 0.04695 0.14404 -0.02052 0.04985 0.01387 -0.08110 0.21581 -0.23177 -0.37135 0.00383 -0.01805 -0.09902 0.09271 -1.13794 1.16801 -1.30294 1.62837 0.21740 1.11975 0.44208 0.39061 -0.19212 -0.43872 0.26299 0.25431 0.01485 -0.06747 -0.37463 0.24547 -0.40042 1.38488 -1.32393 1.60224 1.51701 -0.77117 -0.00333 0.14709 -0.14139 0.10236 -0.00056 -0.00012 0.05638 -0.02228 -0.06511 0.12907 0.14477 -0.10187 -0.04964 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 -0.02911 -0.06082 -0.14030 0.10811 0.04705 -0.03466 0.04451 -0.06804 -0.05513 -0.01290 0.05181 0.04701 -0.00142 -0.03923 -0.01768 -0.01778 0.00097 -0.34127 0.27579 0.63053 0.75480 -0.76175 -0.72238 0.12192 0.05858 0.02755 0.00813 0.00317 0.00223 -0.01209 0.01016 -0.00561 0.02606 0.06019 -0.06753 -0.03935 0.09223 -0.07939 -0.04786 0.14353 -0.02006 -0.05015 -0.01303 -0.08017 -0.21505 0.23374 -0.37260 -0.00520 -0.01752 -0.09960 -0.09320 -1.15177 -1.15150 1.27203 1.65313 0.21906 1.12017 -0.44274 -0.39598 -0.18891 0.43886 0.26243 -0.25793 -0.01372 0.06772 -0.37195 0.24491 -0.40062 -1.38511 -1.32952 -1.59647 1.51405 0.77994 -0.00148 -0.15103 -0.14147 -0.10243 -0.00056 0.00012 0.05638 0.02228 -0.06511 -0.12907 0.14477 -0.10192 0.04957 -0.17733 -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 -0.06082 -0.14030 -0.10812 -0.04705 -0.03466 -0.04452 -0.06803 0.05513 -0.01289 -0.05180 0.04701 0.00142 0.03923 -0.01768 0.01778 0.00097 -0.34127 -0.27578 0.63052 0.75473 0.76182 0.72239 0.12192 -0.05858 0.02755 -0.00813 0.00318 -0.00222 -0.01209 -0.01016 -0.00561 -0.02606 0.06019 -0.06756 0.03930 -0.09222 -0.07939 0.04786 -0.14353 -0.02006 -0.05013 0.01303 -0.08017 0.21504 0.23375 -0.37260 0.00522 -0.01752 0.09960 0.09319 -1.15176 -1.15141 -1.27207 -1.65321 0.21907 -1.12024 -0.44257 0.39598 -0.18888 -0.43886 0.26246 0.25792 0.01372 0.06773 0.37196 0.24492 -0.40063 1.38507 -1.32951 -1.59636 -1.51422 -0.77996 -0.00147 0.15102 -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 0.97716 1.30299 1.36738 0.23224 0.51252 0.56104 0.02158 0.02093 0.02414 1.21540 0.76761 0.97716 1.30299 1.36738 0.23224 0.51252 0.56104 0.02158 0.02093 0.02414 1.17449 0.81417 0.73498 0.78086 0.69895 0.89464 0.98737 0.09910 0.14086 0.27753 1.17449 0.81417 0.73498 0.78086 0.69895 0.89464 0.98738 0.09910 0.14085 0.27753 0.50786 0.18914 0.50786 0.18914 0.50787 0.18916 0.50787 0.18916 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br C C H H H H -0.003013 -0.003013 -0.602959 -0.602954 0.303005 0.303003 0.302965 0.302966 0.00000 2.41167334e-06 -3.17713468e-06 1.87698145e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0048 0.0048 -50.9029 -42.0524 -43.2313 0.0651 -0.0001 0.0000 -5.5074 3.3431 2.1642 0.0651 -0.0001 0.0000 0.0037 -0.0037 -1.1179 0.0010 -0.0013 -0.4645 0.0010 -0.0012 -0.3711 -0.0118 -1067.1746 -106.9098 -72.9218 13.3161 -0.0068 -16.6870 -0.0003 -0.0082 -0.0003 -204.6929 -205.7195 -26.3243 0.0004 -0.0027 -6.6579 0 -105.2545967 3.863E-9 2.999E-4 -4.0946081,2.4855436,1.6090645,0.0483901,-0.000077,-0.0000034 C01 [X(C2H4Br2)] 0.0000024 -0.0000032 0.001877 @ -0.000570845 -0.000144633 -0.000006198 0.000569174 0.000143003 -0.000006327 0.000800384 0.000023797 0.000041253 -0.000801200 -0.000020042 0.000037833 -0.000139311 -0.000040219 0.000157595 0.000141063 0.000039900 0.000157643 -0.000086208 -0.000018526 -0.000192272 0.000086943 0.000016720 -0.000189528 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8BrBrCCHHHH/rB:;s1;s2s3;s3;s4;s3;s4;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000159017 EM64L-G09RevD.01 1-Sep-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;s4;s3;s4;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31112.inp" -scrdir="/scratch/" chk=000159017-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 000159017 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| 0.000787 0.000297 0.004749 0.002448 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.431238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 84.4170521611 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;s4;s3;s4;/rC:;;;;;;;; 0.000000 4.763106 0.000000 2.037248 2.889159 0.000000 2.889166 2.037252 1.519240 0.000000 2.561702 3.106223 1.099112 2.195913 0.000000 3.106221 2.561718 2.195905 1.099112 2.542721 0.000000 2.561235 3.109400 1.099134 2.195911 1.814351 3.122830 0.000000 3.109403 2.561243 2.195905 1.099130 3.122830 1.814349 2.540670 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;s4;s3;s4;/rC:;;;;;;;; 27.2918877 0.5592365 0.5519789 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 -105.198408034162 -105.204816325941 -0.006408291779 -105.253506497662 -0.048690171722 -105.254520931154 -0.001014433492 -105.254589999577 -0.000069068424 -105.254593514072 -0.000003514494 -105.254593535841 -0.000000021769 -105.254593535905 -0.000000000064 -105.254593535905 0.000000000000 -105.254593535905 0.000000000000 -105.254593536 10 8.701344912798e+01 -4.025103200642e+02 1.258252252392e+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= 3.98D-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 24.932 175.569 26.260 46.145 -0.002 0.000 35.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT57.400S Fri Sep 1 20:40:58 2017 -9.97638 -9.97628 -0.78914 -0.74911 -0.67460 -0.58017 -0.45962 -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 0.15087 0.17485 0.18770 0.24540 0.27066 0.27672 0.30556 0.32493 0.37584 0.42211 0.42744 0.44763 0.44776 0.45974 0.48852 0.74959 0.89634 0.98034 1.04973 1.08067 1.12860 5.24748 6.87940 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 -0.003012 -0.003012 -0.602969 -0.602965 0.303009 0.303007 0.302970 0.302971 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Br Br C C -0.003012 -0.003012 0.003010 0.003013 0.00000 -3.36305001e-06 3.19836322e-06 1.87727035e-03 1.00634927e+02 9.21364812e+00 3.15136139e+01 -1.20051085e-03 -1.45477600e-04 2.49319198e+01 -11.7570 -8.4500 0.0004 0.0004 0.0005 13.0923 98.5490 166.1763 175.3979 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 98.5490 166.1763 175.3979 545.8405 612.3349 765.8317 925.3302 1066.7997 1075.7347 1205.6085 1254.8114 1257.2504 1450.1385 1457.0245 3071.1906 3077.6685 3151.3421 3176.7102 4.1017 4.9456 38.7615 7.8362 4.8313 1.0967 1.2617 4.7285 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 10.1330 0.0000 92.9657 0.0000 12.6015 0.0001 0.0009 3.9001 45.8878 0.0001 0.0001 13.0371 0.0000 0.0001 11.2714 0.0000 5.2023 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 0.07 0.00 -0.33 -0.07 0.00 0.33 0.08 0.01 -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 0.02 0.44 -0.24 -0.02 -0.44 -0.24 -0.01 -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 0.11 -0.38 0.01 -0.11 0.38 0.01 0.14 -0.39 -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 0.39 -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 -0.05 -0.28 -0.41 -0.05 -0.28 0.41 0.04 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 66.12739 3227.15214 3269.58360 0.99999 -0.0033 2.0E-5 0.0033 0.99999 0.0 -2.0E-5 0.0 1.0 asymmetric 1 1.30980 0.02684 0.02649 27.29189 0.55924 0.55198 146744.3 141.79 239.09 252.36 785.34 881.01 1101.86 1331.34 1534.88 1547.74 1734.60 1805.39 1808.90 2086.42 2096.33 4418.75 4428.07 4534.07 4570.57 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 0.588574e-11 -11.230199 -25.858488 0.300793e+15 14.478268 33.337445 0.197627e-24 -24.704154 -56.883416 1 0.208307e+01 0.318705 0.733845 2 0.121422e+01 0.084298 0.194103 3 0.114691e+01 0.059530 0.137073 4 0.288653e+00 -0.539624 -1.242530 5 0.240755e+00 -0.618425 -1.423977 0.100998e+02 1.004313 2.312517 1 0.264224e+01 0.421973 0.971628 2 0.181314e+01 0.258431 0.595060 3 0.175116e+01 0.243326 0.560280 4 0.107734e+01 0.032352 0.074494 5 0.105494e+01 0.023229 0.053488 0.100000e+01 0.000000 0.000000 0.996006e+08 7.998262 18.416679 0.299015e+06 5.475693 12.608249 000159017 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0048 0.0048 -50.8798 -42.0758 -43.2314 0.4582 0.0001 0.0000 -5.4841 3.3199 2.1643 0.4582 0.0001 0.0000 -0.0001 -0.0001 -0.0169 0.0000 -0.0002 -0.0334 0.0000 0.0000 -0.0131 -0.0115 -1063.0306 -105.9620 -72.9035 33.2220 0.0068 6.0842 -0.0001 0.0083 -0.0001 -207.2433 -205.9529 -26.0846 -0.0005 0.0027 1.3387 (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 1.65E-9 2.971E-4 0.055892 0.0612724 C01 [X(C2H4Br2)] 0.0000035 -0.000003 0.0018773 -0.7295395 -0.0142788 -0.0001518 -0.0441429 -0.1506534 -0.0000497 -0.0006866 -0.0000206 -0.1141416 -0.7294361 -0.0142693 0.0001334 -0.0441408 -0.1506519 0.0000491 0.0006652 0.0000201 -0.1141404 0.7926938 0.1681965 0.0004577 0.0562182 0.0931578 0.0005779 0.000697 0.0004171 0.0921569 0.792858 0.1682105 -0.0004357 0.0562465 0.0931644 -0.000575 -0.0006437 -0.0004078 0.0921563 -0.0316895 -0.077075 0.0371338 -0.0060882 0.0286793 0.0694424 -0.0091066 0.072553 0.0112068 -0.0317724 -0.0770819 -0.0371365 -0.0061218 0.0286742 -0.0694429 0.009028 -0.0725656 0.0112056 -0.0315211 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-0.000006023 0.000575477 0.000116655 -0.000006156 0.000786018 0.000078854 0.000040372 -0.000786933 -0.000075400 0.000037140 -0.000115622 -0.000054995 0.000164093 0.000117327 0.000054729 0.000164148 -0.000062619 -0.000033023 -0.000198059 0.000063338 0.000031385 -0.000195515 183.82939999999996 AuxInfo=1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:8BrBrCCHHHH/rB:;s1;s2s3;s3;s4;s3;s4;/rC:;;;;;;;;