Gaussian 09 GINC-KIMIK2019 CBGUSER 000079092 EM64L-G09RevD.01 12-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 254.73539999999997 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/rA:8BrBrClClCCHH/rB:;;;s1s3;s2s4s5;s5;s6;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32592.inp" -scrdir="/scratch/" chk=000079092.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 000079092 1 2 3 4 5 6 7 8 79 79 35 35 12 12 1 1 78.9183361 78.9183361 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 5 5 6 5 6 5 6 6 7 8 1.9557 1.9558 1.779 1.779 1.5249 1.0946 1.0946 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 3 3 6 2 2 2 4 4 5 5 5 5 5 5 5 6 6 6 6 6 6 3 6 7 6 7 7 4 5 8 5 8 8 108.7316 110.1853 104.9794 114.3014 107.1797 111.0003 108.7205 110.185 104.9862 114.2967 107.1792 111.0106 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 3 3 3 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 4 8 2 4 8 2 4 8 172.7881 -64.4498 56.9184 -64.4317 58.3304 179.6986 56.9326 179.6947 -58.9371 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= 1081 NPrTT= 4565 LenC2= 1042 LenP2D= 3521. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 82 RedAO= T EigKep= 8.29D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00588 0.05502 0.05990 0.06939 0.07743 0.12791 0.15778 0.16000 0.17615 0.23242 0.23409 0.24238 0.24785 0.25643 0.27842 0.29776 0.34287 0.34321 RFO step: Lambda=-4.38563618D-06. 1 2 3 0.00360727 0.00000760 0.00000000 0.00000820 0.00000277 0.00000277 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 3.82228 3.82228 3.49051 3.49050 2.89144 2.07658 2.07658 1.94027 1.90375 1.82897 1.98357 1.86947 1.93150 1.94027 1.90375 1.82896 1.98357 1.86947 1.93150 2.89475 -1.21284 0.89142 -1.21284 0.96276 3.06702 0.89142 3.06702 -1.11191 -0.00011 -0.00011 0.00055 0.00055 -0.00052 -0.00017 -0.00017 -0.00013 0.00040 -0.00012 0.00010 -0.00019 -0.00010 -0.00013 0.00040 -0.00012 0.00010 -0.00019 -0.00010 -0.00015 0.00007 -0.00018 0.00007 0.00029 0.00004 -0.00018 0.00004 -0.00021 0.00016 0.00016 0.00068 0.00068 -0.00077 -0.00018 -0.00018 -0.00014 -0.00008 0.00060 -0.00034 -0.00113 0.00119 -0.00014 -0.00008 0.00060 -0.00034 -0.00113 0.00119 0.00233 0.00184 0.00100 0.00184 0.00135 0.00051 0.00100 0.00051 -0.00032 -0.00128 -0.00128 0.00246 0.00246 -0.00221 -0.00056 -0.00056 0.00044 0.00263 -0.00017 0.00060 -0.00324 -0.00044 0.00044 0.00263 -0.00017 0.00060 -0.00324 -0.00044 -0.00770 -0.00467 -0.00877 -0.00466 -0.00163 -0.00573 -0.00876 -0.00573 -0.00983 -0.00112 -0.00112 0.00314 0.00314 -0.00298 -0.00074 -0.00074 0.00030 0.00255 0.00042 0.00026 -0.00437 0.00075 0.00030 0.00255 0.00042 0.00026 -0.00437 0.00075 -0.00537 -0.00283 -0.00777 -0.00283 -0.00028 -0.00522 -0.00776 -0.00522 -0.01016 3.82116 3.82116 3.49365 3.49365 2.88846 2.07584 2.07584 1.94057 1.90630 1.82938 1.98383 1.86510 1.93224 1.94057 1.90629 1.82939 1.98383 1.86510 1.93224 2.88938 -1.21567 0.88366 -1.21566 0.96248 3.06180 0.88366 3.06180 -1.12206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000548 0.000245 0.009005 0.003607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.896853e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 5 5 6 5 6 5 6 6 7 8 2.0227 2.0227 1.8471 1.8471 1.5301 1.0989 1.0989 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 3 3 6 2 2 2 4 4 5 5 5 5 5 5 5 6 6 6 6 6 6 3 6 7 6 7 7 4 5 8 5 8 8 111.1694 109.0766 104.7921 113.6503 107.113 110.6665 111.1695 109.0766 104.792 113.6503 107.1129 110.6666 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 1 1 1 3 3 3 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 4 8 2 4 8 2 4 165.8572 -69.4904 51.0749 -69.4905 55.162 175.7272 51.0748 175.7272 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 254.73539999999997 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5.84386 5.86699 5.86725 5.88445 5.92270 5.92287 7.27411 8.64519 8.68570 22.38706 22.52308 217.51637 217.56221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72862 -100.72862 -10.03941 -10.03932 -9.20885 -9.20884 -7.03526 -7.03525 -7.02035 -7.02035 -7.01996 -7.01995 -0.87924 -0.82425 -0.76789 -0.76176 -0.67338 -0.57170 -0.49211 -0.45433 -0.44797 -0.40675 -0.38679 -0.31038 -0.29964 -0.29316 -0.28474 -0.27914 -0.27192 -0.26615 -0.26352 -0.09578 -0.07481 -0.02634 -0.01761 0.01555 0.02666 0.04047 0.05521 0.05668 0.06216 0.10832 0.14974 0.15453 0.24152 0.28259 0.30500 0.31616 0.32412 0.34028 0.40180 0.40489 0.43079 0.43331 0.44683 0.46890 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61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S 1.21762 0.76515 1.03711 1.23864 1.37345 0.25582 0.39873 0.51952 0.01971 0.02113 0.02316 1.21763 0.76514 1.03709 1.23863 1.37345 0.25585 0.39876 0.51955 0.01971 0.02114 0.02316 0.74385 1.22400 0.97439 1.01133 1.09453 0.90722 1.80306 1.79515 1.78953 0.22697 0.22778 0.22800 0.93113 0.82872 0.76018 0.93276 0.77306 0.62611 0.74385 1.22400 0.97438 1.01133 1.09453 0.90721 1.80306 1.79515 1.78953 0.22697 0.22778 0.22800 0.93112 0.82877 0.76015 0.93275 0.77312 0.62604 1.17453 0.81398 0.72858 0.82938 0.80650 0.85854 0.88615 0.11828 0.18501 0.22867 1.17453 0.81398 0.72859 0.82936 0.80648 0.85854 0.88613 0.11832 0.18506 0.22861 0.50529 0.11725 0.50530 0.11723 -0.0005 -0.0003 -2.0450 2.0450 -69.7568 -67.6021 -66.1773 0.6791 0.0007 0.0009 -1.9114 0.2433 1.6681 0.6791 0.0007 0.0009 -0.0050 -0.0017 -3.9708 -0.0010 -0.0009 -1.5110 -0.0017 -0.0013 -2.7374 0.5244 -1052.7336 -519.1867 -298.1467 10.0355 0.0029 -24.3157 -0.0003 0.0000 -0.0040 -257.7288 -239.2251 -125.0907 -0.0001 0.0000 -14.9959 0 0 0 0 0 0 0 0 254.73539999999997 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/rA:8BrBrClClCCHH/rB:;;;s1s3;s2s4s5;s5;s6;/rC:;;;;;;;; 0.000000 4.746607 0.000000 3.193948 3.584392 0.000000 3.584389 3.193949 3.395146 0.000000 2.022663 2.907803 1.847096 2.832033 0.000000 2.907802 2.022662 2.832033 1.847096 1.530085 0.000000 2.536465 2.982055 2.411188 3.802508 1.098881 2.176123 0.000000 2.982056 2.536462 3.802509 2.411188 2.176125 1.098881 2.548367 0.000000 1.4183067 0.4802166 0.4561641 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= 81 81 81 81 81 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= 1081 NPrTT= 4565 LenC2= 1040 LenP2D= 3489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 82 RedAO= T EigKep= 8.93D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -1023.94967466175 -1023.96721015689 -0.017535495137 -1023.96942820543 -0.002218048540 -1023.96783772717 0.001590478258 -1023.98586215341 -0.018024426247 -1023.98605347739 -0.000191323976 -1023.98605695451 -0.000003477122 -1023.98605715886 -0.000000204348 -1023.98605715941 -0.000000000553 -1023.98605715943 -0.000000000014 -1023.98605715944 -0.000000000012 -1023.98605716 11 1.003605227169e+03 -3.029398192360e+03 6.961022256179e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734182. IVT= 39722 IEndB= 39722 NGot= 939524096 MDV= 933692469 LenX= 933692469 LenY= 933685304 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.08031000e-04 -1.17620423e-04 -8.04567459e-01 1 2 3 4 5 6 7 8 35 35 17 17 6 6 1 1 -0.018625930 -0.015763381 -0.006224265 0.018591065 0.015743936 -0.006240832 0.002637955 0.021172561 0.025781933 -0.002639759 -0.021195502 0.025799791 0.005985976 -0.003822256 -0.016118757 -0.005949551 0.003858443 -0.016064417 0.003597545 0.000099890 -0.003457133 -0.003597301 -0.000093691 -0.003476319 0.025799791 0.013192380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.99406798736 -1023.99414123146 -0.000073244093 -1023.99414171496 -0.000000483504 -1023.99414255541 -0.000000840447 -1023.99414358656 -0.000001031149 -1023.99414359601 -0.000000009456 -1023.99414359670 -0.000000000686 -1023.99414359671 -0.000000000012 -1023.99414359671 0.000000000003 -1023.99414360 9 1.003230013519e+03 -3.013523856409e+03 6.884442122317e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734182. IVT= 39722 IEndB= 39722 NGot= 939524096 MDV= 933692469 LenX= 933692469 LenY= 933685304 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730011 -100.730010 -10.048480 -10.048394 -9.208611 -9.208595 -7.035338 -7.035335 -7.020401 -7.020399 -7.019822 -7.019814 -0.858433 -0.803783 -0.761719 -0.758319 -0.679259 -0.574129 -0.483449 -0.448226 -0.438365 -0.397925 -0.378635 -0.305812 -0.297792 -0.294045 -0.283400 -0.279551 -0.273926 -0.270293 -0.268797 -0.117410 -0.099382 -0.047679 -0.039973 0.015732 0.025117 0.039210 0.056122 0.056317 0.058064 0.101673 0.147237 0.147790 0.244597 0.284161 0.302393 0.317683 0.322248 0.338668 0.400335 0.408767 0.431949 0.433749 0.445576 0.475008 0.586591 0.601313 0.645672 0.674855 0.685603 0.706216 0.752763 0.860689 0.890915 0.953957 1.067803 1.090533 5.251823 5.838239 5.865640 5.869557 5.884087 5.904016 5.921508 7.004427 8.615583 8.668387 22.370156 22.509429 217.487661 217.540667 137.016980 137.017023 15.961358 15.958761 21.398367 21.398401 20.478386 20.478453 20.498025 20.498078 20.498700 20.498853 1.720428 2.317022 1.164983 1.687319 1.703770 1.805189 1.203176 0.981149 1.808334 1.919101 1.231555 1.769537 1.877934 2.094329 2.448001 0.798958 0.831133 1.291638 1.260061 1.438467 2.230737 1.810162 2.538335 0.410204 0.411181 0.267839 0.238539 0.238889 0.473607 1.467046 1.247918 1.155054 1.291909 1.487930 1.438593 1.504285 1.441312 2.243335 1.196447 1.170514 1.082787 1.084978 1.081371 1.122700 2.922425 3.196801 3.042917 3.207557 3.189645 3.200388 3.306286 3.189882 3.096232 3.632072 2.629229 2.961657 3.556773 16.510404 16.515726 16.431969 16.522930 15.858013 16.510541 3.462266 34.714364 34.669197 57.394490 57.376953 561.706495 561.764211 1.003230013519D+03 PT128S 2017-06-12T11:11:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br Cl Cl C C H H 0.129949 0.129876 0.122223 0.122235 -0.629614 -0.629596 0.377460 0.377467 0.00000 -9.20860 -7.03534 -7.03533 -7.02040 -7.02040 -7.01982 -7.01981 -0.85843 -0.80378 -0.76172 -0.75832 -0.67926 -0.57413 -0.48345 -0.44823 -0.43836 -0.39792 -0.37863 -0.30581 -0.29779 -0.29405 -0.28340 -0.27955 -0.27393 -0.27029 -0.26880 -0.11741 -0.09938 -0.04768 -0.03997 0.01573 0.02512 0.03921 0.05612 0.05632 0.05806 0.10167 0.14724 0.14779 0.24460 0.28416 0.30239 0.31768 0.32225 0.33867 0.40034 0.40877 0.43195 0.43375 0.44558 0.47501 0.58659 0.60131 0.64567 0.67486 0.68560 0.70622 0.75276 0.86069 0.89091 0.95396 1.06780 1.09053 5.25182 5.83824 5.86564 5.86956 5.88409 5.90402 5.92151 7.00443 8.61558 8.66839 22.37016 22.50943 217.48766 217.54067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73001 -100.73001 -10.04848 -10.04839 -9.20861 -9.20860 -7.03534 -7.03533 -7.02040 -7.02040 -7.01982 -7.01981 -0.85843 -0.80378 -0.76172 -0.75832 -0.67926 -0.57413 -0.48345 -0.44823 -0.43836 -0.39792 -0.37863 -0.30581 -0.29779 -0.29405 -0.28340 -0.27955 -0.27393 -0.27029 -0.26880 -0.11741 -0.09938 -0.04768 -0.03997 0.01573 0.02512 0.03921 0.05612 0.05632 0.05806 0.10167 0.14724 0.14779 0.24460 0.28416 0.30239 0.31768 0.32225 0.33867 0.40034 0.40877 0.43195 0.43375 0.44558 0.47501 0.58659 0.60131 0.64567 0.67486 0.68560 0.70622 0.75276 0.86069 0.89091 0.95396 1.06780 1.09053 5.25182 5.83824 5.86564 5.86956 5.88409 5.90402 5.92151 7.00443 8.61558 8.66839 22.37016 22.50943 217.48766 217.54067 -0.00001 -0.00001 -0.00033 -0.00017 -0.00016 -0.00035 0.00005 0.00017 0.00010 0.00003 0.00003 0.00000 0.15020 0.17118 -0.36681 0.31963 0.25287 -0.11941 0.01966 0.13512 -0.03259 -0.01988 -0.07063 0.00267 0.00015 -0.00438 -0.00074 0.00484 0.00304 0.01361 0.00275 -0.12769 -0.06707 0.08749 0.02383 0.03334 0.00550 0.04005 -0.00493 0.00024 -0.02784 -0.04340 -0.01111 -0.03153 0.00091 0.02958 0.01746 0.12916 -0.05986 0.06563 0.05920 0.08484 -0.03070 -0.01874 -0.00413 -0.00684 0.06149 0.01575 0.02254 0.06274 0.06059 0.00810 0.00998 0.02860 -0.07771 -0.04643 -0.05661 -0.03872 -1.40948 0.04662 -0.00343 0.11574 -0.07477 -0.34752 0.05138 1.60174 0.08552 -0.10752 0.03416 -0.01352 0.00702 -0.00418 0.00002 0.00001 0.00194 -0.00098 0.00038 0.00031 -0.00024 -0.00030 0.00039 -0.00046 -0.00012 -0.00056 0.06924 0.09570 -0.23382 0.20224 0.19121 -0.11227 0.01585 0.16204 -0.04617 -0.02586 -0.11749 0.00679 -0.03575 0.00150 -0.00796 0.01435 0.00941 0.02504 -0.00607 -0.30511 -0.17226 0.30804 0.09496 0.16171 0.00253 0.08753 -0.05948 0.02249 -0.18626 -0.22749 -0.06434 -0.07168 0.25243 0.21015 -0.00307 0.64360 -0.85546 0.23919 0.24842 0.05764 -0.12762 -0.06364 -0.03905 0.32600 0.07110 0.12543 -0.23384 0.31852 0.00584 0.19238 0.11931 0.23190 -0.27059 -0.21144 -0.20562 -0.06083 1.97731 -0.01774 -0.03281 -0.23905 0.11562 0.50837 -0.05001 -2.66229 -0.10398 0.18760 -0.11029 -0.03273 -0.00678 0.00851 0.00000 0.00000 0.00026 -0.00055 -0.00002 -0.00009 -0.00010 0.00017 0.00013 0.00000 -0.00002 -0.00008 0.04406 0.02829 -0.04539 0.03762 -0.03148 0.05250 -0.00356 -0.24797 0.01382 0.07298 0.25876 0.17069 -0.26411 0.17223 0.06826 -0.18872 -0.03902 0.03354 -0.22978 -0.37944 -0.13724 0.16668 0.03048 0.09104 0.03480 -0.18034 -0.09155 0.03374 -0.11957 -0.00021 -0.01780 0.05954 0.05357 0.01874 -0.09386 0.00056 0.28843 -0.06266 -0.65136 -0.37484 0.50467 0.08117 0.05318 0.70234 0.25333 0.06557 -0.17573 0.05182 -0.00740 0.07378 0.05641 0.21076 -0.21611 -0.23267 -0.22536 -0.05414 -0.07117 0.01324 -0.00180 -0.00596 -0.01483 -0.03446 0.01776 0.07494 0.01149 -0.00441 -0.01186 -0.02757 0.00162 -0.00041 -0.00001 0.00000 0.00020 -0.00024 -0.00017 -0.00009 0.00014 0.00006 0.00004 -0.00008 0.00007 0.00000 0.02512 0.02729 -0.02359 0.02142 -0.00764 0.06574 -0.04581 -0.11359 0.10356 0.04567 0.22556 -0.02929 0.06176 -0.01010 -0.01567 0.45802 -0.06732 -0.01528 0.38151 -0.19160 -0.17852 0.14060 0.01824 0.03669 -0.11932 -0.05992 0.11975 0.00053 -0.13007 -0.03772 -0.07773 0.05699 0.02385 -0.04564 -0.02157 -0.07618 -0.03320 -0.15067 -0.43304 -0.68488 -0.70638 0.14539 -0.01048 -0.48052 0.17359 0.17156 0.05071 0.12670 -0.02375 0.03122 -0.02453 0.23569 -0.14521 -0.03007 -0.07686 -0.04465 -0.05197 0.00196 -0.00922 -0.00497 0.00761 -0.01758 -0.01097 0.01693 0.00946 -0.01391 -0.00937 -0.01207 0.00157 -0.00252 0.00000 -0.00001 0.00006 -0.00007 0.00002 -0.00014 0.00001 0.00019 0.00011 0.00001 0.00000 0.00001 0.00709 0.00561 -0.00065 -0.00412 0.00261 0.00089 0.05694 -0.06308 0.04904 -0.08243 0.06314 -0.21448 -0.04460 -0.09408 -0.05237 -0.02433 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0.30550 -0.37824 0.62713 -0.19672 -0.03426 0.53200 0.21888 -1.29225 -1.37482 1.35975 -1.44269 2.15932 -0.19497 -0.19943 0.01867 -0.15859 0.02347 0.04387 0.00005 -0.13706 -0.13179 0.06702 -0.17712 0.13846 -0.02634 0.01231 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S 1.21901 0.76633 1.04441 1.22880 1.36321 0.28196 0.40931 0.52404 0.01843 0.02172 0.02396 1.21901 0.76633 1.04441 1.22881 1.36320 0.28196 0.40932 0.52404 0.01843 0.02172 0.02396 0.74387 1.22398 0.97465 1.01136 1.09685 0.91227 1.80290 1.79532 1.78844 0.22715 0.22799 0.22839 0.92701 0.82789 0.74228 0.94214 0.80161 0.64084 0.74387 1.22398 0.97465 1.01136 1.09685 0.91227 1.80290 1.79532 1.78844 0.22715 0.22799 0.22839 0.92701 0.82790 0.74226 0.94214 0.80162 0.64082 1.17467 0.81397 0.73188 0.83574 0.78243 0.84512 0.85655 0.11766 0.17771 0.21289 1.17467 0.81397 0.73188 0.83574 0.78243 0.84513 0.85654 0.11766 0.17772 0.21288 0.50226 0.13299 0.50226 0.13299 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br Cl Cl C C H H 0.098807 0.098807 0.085088 0.085088 -0.548637 -0.548637 0.364742 0.364742 0.00000 -1.54105545e-05 -1.87695245e-05 -8.39362026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -2.1334 2.1334 -70.1233 -67.4474 -66.2643 0.8955 0.0001 0.0000 -2.1783 0.4976 1.6807 0.8955 0.0001 0.0000 0.0013 0.0034 0.3343 0.0004 0.0012 -1.7764 0.0005 0.0013 -2.0494 -0.3962 -1083.8054 -532.7820 -349.0593 3.1399 0.0061 -32.8541 0.0036 0.0086 0.0021 -263.8964 -251.2617 -134.2853 -0.0004 0.0024 -16.9015 0 -1023.9941436 4.216E-9 4.682E-4 -1.6195218,0.3699553,1.2495665,0.6657973,0.0000429,0.0000354 C01 [X(C2H2Br2Cl2)] -0.0000154 -0.0000188 -0.839362 @ 0.000010469 0.000218855 -0.000052222 -0.000010406 -0.000218682 -0.000052113 -0.000006136 0.000458583 0.000352561 0.000006234 -0.000458487 0.000352687 0.000073762 -0.001364569 -0.000550988 -0.000073623 0.001363965 -0.000551430 0.000091610 0.000060089 0.000250567 -0.000091910 -0.000059754 0.000250938 254.73539999999997 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/rA:8BrBrClClCCHH/rB:;;;s1s3;s2s4s5;s5;s6;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000079092 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2H2Br2Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.73539999999997 0 1 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/rA:8BrBrClClCCHH/rB:;;;s1s3;s2s4s5;s5;s6;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6751.inp" -scrdir="/scratch/" chk=000079092-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 000079092 1 2 3 4 5 6 7 8 79 79 35 35 12 12 1 1 78.9183361 78.9183361 34.9688527 34.9688527 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 0 0 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| 0.001301 0.000455 0.008668 0.003868 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.909115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 297.8554730985 82 166 82 31 31 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 0 254.73539999999997 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/rA:8BrBrClClCCHH/rB:;;;s1s3;s2s4s5;s5;s6;/rC:;;;;;;;; 0.000000 4.746607 0.000000 3.193949 3.584392 0.000000 3.584389 3.193949 3.395146 0.000000 2.022663 2.907803 1.847096 2.832033 0.000000 2.907802 2.022663 2.832033 1.847095 1.530085 0.000000 2.536465 2.982055 2.411189 3.802508 1.098881 2.176124 0.000000 2.982057 2.536462 3.802510 2.411187 2.176125 1.098882 2.548368 0.000000 C2H2Br2Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 254.73539999999997 AuxInfo=1/0/N:5,6,1,2,3,4/E:(1,2)(3,4)(5,6)/rA:8BrBrClClCCHH/rB:;;;s1s3;s2s4s5;s5;s6;/rC:;;;;;;;; 1.4183065 0.4802165 0.4561640 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= 1081 NPrTT= 4565 LenC2= 1040 LenP2D= 3489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 82 RedAO= T EigKep= 8.93D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -1023.95886900256 -1023.97646622660 -0.017597224043 -1023.98175229317 -0.005286066575 -1023.99038512210 -0.008632828926 -1023.99397645751 -0.003591335412 -1023.99417445697 -0.000197999464 -1023.99417738209 -0.000002925111 -1023.99417746589 -0.000000083804 -1023.99417746617 -0.000000000279 -1023.99417746617 0.000000000002 -1023.99417747 10 1.003230028956e+03 -3.013523805007e+03 6.884441254866e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734310. IVT= 39850 IEndB= 39850 NGot= 402653184 MDV= 396821429 LenX= 396821429 LenY= 396814264 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= 3403 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= 402653018 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6695544. 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= 3403 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= 5.86D-15 3.70D-09 XBig12= 1.86D+02 7.37D+00. AX will form 25 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.86D-15 3.70D-09 XBig12= 3.79D+01 1.97D+00. 24 vectors produced by pass 2 Test12= 5.86D-15 3.70D-09 XBig12= 3.59D-01 1.47D-01. 24 vectors produced by pass 3 Test12= 5.86D-15 3.70D-09 XBig12= 2.97D-04 4.07D-03. 24 vectors produced by pass 4 Test12= 5.86D-15 3.70D-09 XBig12= 1.49D-07 8.90D-05. 5 vectors produced by pass 5 Test12= 5.86D-15 3.70D-09 XBig12= 1.62D-11 9.44D-07. 3 vectors produced by pass 6 Test12= 5.86D-15 3.70D-09 XBig12= 2.52D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 129 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.798 16.113 56.478 0.000 0.000 53.583 182.991 47.192 95.647 -0.003 -0.001 95.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT96.500S 2017-06-12T11:11:56.000+02:00 -100.73001 -100.73001 -10.04848 -10.04839 -9.20861 -9.20860 -7.03534 -7.03534 -7.02040 -7.02040 -7.01982 -7.01981 -0.85843 -0.80379 -0.76172 -0.75832 -0.67926 -0.57413 -0.48345 -0.44823 -0.43836 -0.39793 -0.37864 -0.30581 -0.29779 -0.29405 -0.28341 -0.27955 -0.27393 -0.27030 -0.26880 -0.11741 -0.09938 -0.04768 -0.03997 0.01574 0.02513 0.03921 0.05613 0.05634 0.05807 0.10167 0.14724 0.14780 0.24460 0.28419 0.30245 0.31771 0.32226 0.33867 0.40035 0.40879 0.43195 0.43375 0.44558 0.47500 0.58658 0.60130 0.64566 0.67484 0.68559 0.70619 0.75274 0.86069 0.89092 0.95395 1.06780 1.09053 5.25182 5.83822 5.86564 5.86956 5.88410 5.90401 5.92146 7.00443 8.61558 8.66838 22.37017 22.50944 217.48766 217.54066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br Cl Cl C C H H 0.098803 0.098803 0.085033 0.085034 -0.548564 -0.548565 0.364728 0.364728 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br Br Cl Cl C C 0.098803 0.098803 0.085033 0.085034 -0.183836 -0.183837 0.00000 -1.85373254e-05 -1.55050533e-05 -8.39446398e-01 1.02797789e+02 1.61130539e+01 5.64783550e+01 3.20146489e-04 -6.75042933e-05 5.35828141e+01 -12.7691 -4.9444 -0.0007 0.0010 0.0026 3.5927 60.7981 126.5001 147.6807 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 60.7963 126.4991 147.6807 167.1782 212.3919 229.1765 496.7496 568.6444 586.5273 663.1066 726.3729 1028.5395 1151.5201 1177.2280 1199.8462 1265.3628 3117.8890 3124.4785 26.9952 19.3853 39.6910 31.3304 19.7470 31.9981 9.1625 8.9759 8.4800 6.0126 5.5713 4.0620 1.0455 1.0931 1.2338 1.1804 1.0864 1.0888 0.0588 0.1828 0.5100 0.5159 0.5248 0.9902 1.3321 1.7101 1.7188 1.5577 1.7319 2.5318 0.8168 0.8926 1.0465 1.1135 6.2225 6.2625 0.2269 1.0216 0.0627 0.0049 1.2610 0.3431 25.4001 139.6799 24.8306 57.5729 82.0386 11.4852 20.6643 6.6761 0.0065 10.0301 2.8457 0.0004 35 35 17 17 6 6 1 1 -0.04 -0.08 0.21 0.04 0.08 0.21 0.19 0.22 -0.40 -0.19 -0.22 -0.40 -0.02 -0.02 -0.22 0.02 0.02 -0.22 -0.15 -0.14 -0.33 0.15 0.14 -0.33 -0.13 0.13 -0.07 -0.13 0.13 0.07 0.28 -0.17 -0.20 0.28 -0.17 0.20 0.03 -0.31 -0.08 0.03 -0.31 0.08 0.14 -0.42 -0.14 0.14 -0.42 0.14 0.22 -0.15 -0.04 -0.22 0.15 -0.04 0.57 -0.24 0.12 -0.57 0.24 0.12 0.07 0.03 -0.06 -0.07 -0.03 -0.06 0.04 0.13 0.01 -0.04 -0.13 0.01 0.30 0.00 -0.05 -0.30 0.00 -0.05 -0.08 0.46 0.03 0.08 -0.46 0.03 0.08 0.06 0.26 -0.08 -0.06 0.26 0.27 -0.06 0.20 -0.27 0.06 0.20 0.11 0.12 0.11 0.11 0.12 -0.11 -0.30 -0.19 -0.17 -0.30 -0.19 0.17 0.14 -0.25 -0.11 0.14 -0.25 0.11 0.30 -0.32 -0.14 0.30 -0.32 0.14 0.26 0.12 0.13 -0.26 -0.12 0.13 -0.25 -0.31 -0.17 0.25 0.31 -0.17 0.03 0.01 -0.35 -0.03 -0.01 -0.35 0.08 0.09 -0.27 -0.08 -0.09 -0.27 0.03 0.00 0.01 0.03 0.00 -0.01 0.03 -0.15 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