Gaussian 09 GINC-KIMIK2150 CBGUSER 000006384 EM64L-G09RevD.01 14-Apr-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 148.9099096 0 1 AuxInfo=1/0/N:5,1,2,3,4/E:(3,4,5)/rA:5BrFFFC/rB:;;;s1s2s3s4;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7678.inp" -scrdir="/scratch/" chk=000006384.chk nprocshared=12 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 000006384 1 2 3 4 5 79 19 19 19 12 78.9183361 18.9984033 18.9984033 18.9984033 12.0000000 3 1 1 1 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 1 2 3 4 5 5 5 5 1.9253 1.353 1.3529 1.353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 1 2 2 3 5 5 5 5 5 5 2 3 4 3 4 4 111.3135 111.3082 111.3178 107.5696 107.569 107.5658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 1 1 1 2 5 5 5 5 3 4 4 4 2 2 3 3 -122.1903 122.1959 -122.1872 115.6169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 24 100 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 5 5 5 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= 435 NPrTT= 2235 LenC2= 433 LenP2D= 1820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 51 RedAO= T EigKep= 1.48D-02 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.08527 0.09326 0.13980 0.15012 0.24381 0.25000 0.45638 0.54387 0.54431 RFO step: Lambda=-1.06765264D-05 EMin= 8.52674734D-02 1 2 3 0.00263775 0.00001242 0.00000000 0.00001721 0.00001109 0.00001109 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 3.76427 2.63828 2.63840 2.63813 1.93209 1.93197 1.93151 1.88915 1.88869 1.88898 -2.12040 2.11982 -2.11985 2.04352 -0.00126 0.00091 0.00091 0.00098 0.00011 0.00018 0.00045 -0.00009 -0.00031 -0.00038 -0.00019 0.00021 -0.00026 -0.00048 -0.00895 0.00468 0.00478 0.00460 0.00065 0.00123 0.00189 -0.00002 -0.00195 -0.00197 -0.00155 0.00072 -0.00142 -0.00214 -0.00326 -0.00043 -0.00052 -0.00017 0.00214 0.00190 0.00232 -0.00338 -0.00154 -0.00173 -0.00165 0.00308 -0.00267 -0.00575 -0.01221 0.00425 0.00426 0.00443 0.00281 0.00314 0.00421 -0.00342 -0.00350 -0.00371 -0.00319 0.00380 -0.00408 -0.00788 3.75206 2.64253 2.64266 2.64257 1.93490 1.93511 1.93572 1.88573 1.88519 1.88526 -2.12359 2.12362 -2.12392 2.03564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001263 0.000604 0.008375 0.002637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.955018e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 3 4 5 5 5 5 1.992 1.3961 1.3962 1.396 -DE/DX = -0.0013|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = 0.001 A1 A2 A3 A4 A5 A6 1 1 1 2 2 3 5 5 5 5 5 5 2 3 4 3 4 4 110.7009 110.6935 110.6675 108.2404 108.2139 108.2304 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004 D1 D2 D3 1 1 1 5 5 5 3 4 4 2 2 3 -121.49 121.4568 -121.4583 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003 1 0 0 0 0 0 148.9099096 AuxInfo=1/0/N:5,1,2,3,4/E:(3,4,5)/rA:5BrFFFC/rB:;;;s1s2s3s4;/rC:;;;;; 0.000000 2.726020 0.000000 2.725851 2.183183 0.000000 2.726075 2.183255 2.183118 0.000000 1.925300 1.353040 1.352925 1.353025 0.000000 5.5810895 2.0396111 2.0395570 -1.17155 -1.17152 -0.81507 -0.65609 -0.56941 -0.56941 -0.54382 -0.43406 -0.43404 -0.40449 -0.40448 -0.38118 -0.37568 -0.30017 -0.30016 -0.09341 0.03818 0.04397 0.04397 0.05073 0.05076 0.09287 0.26508 0.28395 0.28396 0.34141 0.42646 0.42648 0.51158 0.70728 0.70731 0.79326 0.79938 0.79940 0.91996 1.03398 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.22052 0.75994 0.89268 1.39285 1.39287 0.12671 0.53370 0.53366 0.01144 0.00924 0.00926 1.13101 0.86125 1.03357 0.89488 1.36416 1.21715 1.34548 0.45254 0.35988 0.44583 1.13101 0.86125 1.03357 0.89484 1.36423 1.41508 1.14753 0.45254 0.49248 0.31316 1.13101 0.86125 1.03357 0.89488 1.36411 1.21168 1.35101 0.45251 0.35620 0.44952 1.17475 0.81411 0.82822 0.32610 0.87278 0.73571 0.73570 0.10417 0.10420 0.10425 -0.9716 0.0001 -0.0002 0.9716 -33.3711 -36.9505 -36.9504 -0.0002 -0.0006 0.0001 2.3862 -1.1932 -1.1931 -0.0002 -0.0006 0.0001 43.5312 -0.0487 1.2814 17.6339 -0.0006 -0.0018 17.6345 0.0451 -1.2902 -0.0001 -315.5882 -106.5166 -106.5082 0.0035 0.0062 -0.0047 0.0014 0.3046 0.0013 -78.6499 -78.6484 -35.5042 0.0004 -0.2908 0.0124 0 0 0 0 0 148.9099096 AuxInfo=1/0/N:5,1,2,3,4/E:(3,4,5)/rA:5BrFFFC/rB:;;;s1s2s3s4;/rC:;;;;; 0.000000 2.807702 0.000000 2.807629 2.262457 0.000000 2.807102 2.261963 2.262250 0.000000 1.991964 1.396118 1.396181 1.396039 0.000000 5.1979160 1.9220254 1.9218453 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= 51 51 51 51 51 MxSgAt= 5 MxSgA2= 5. 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 5 5 5 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 5 5 5 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= 435 NPrTT= 2235 LenC2= 427 LenP2D= 1787. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 51 RedAO= T EigKep= 1.72D-02 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 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= 51 51 51 51 51 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -350.583598074489 -350.581600626975 0.001997447514 -350.680992178068 -0.099391551094 -350.681943682050 -0.000951503981 -350.682057199190 -0.000113517140 -350.682079773997 -0.000022574807 -350.682080276265 -0.000000502268 -350.682080277654 -0.000000001389 -350.682080278283 -0.000000000629 -350.682080278293 -0.000000000010 -350.682080278 10 3.408630341517e+02 -1.169317805697e+03 3.072786312871e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1776298. IVT= 27281 IEndB= 27281 NGot= 2818572288 MDV= 2817665207 LenX= 2817665207 LenY= 2817662165 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= 1326 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.82251773e-01 3.49065115e-05 -8.06304726e-05 1 2 3 4 5 35 9 9 9 6 -0.025445834 0.000005289 0.000008962 0.012095400 -0.034466314 0.020475349 0.012150209 -0.000478606 -0.040203599 0.012090762 0.034934803 0.019651618 -0.010890536 0.000004828 0.000067670 0.040203599 0.020060847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -350.688586592746 -350.688613232084 -0.000026639338 -350.688609712749 0.000003519336 -350.688616053858 -0.000006341109 -350.688616103694 -0.000000049836 -350.688616104511 -0.000000000817 -350.688616105243 -0.000000000732 -350.688616105246 -0.000000000003 -350.688616105249 -0.000000000003 -350.688616105 9 3.404708371757e+02 -1.158281405196e+03 3.020938904485e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1776298. IVT= 27281 IEndB= 27281 NGot= 2818572288 MDV= 2817665207 LenX= 2817665207 LenY= 2817662165 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= 1326 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 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 -24.346227 -24.346224 -24.346203 -10.213032 -1.237506 -1.158138 -1.158135 -0.803571 -0.656998 -0.558654 -0.558639 -0.530392 -0.427379 -0.427364 -0.402557 -0.402543 -0.382082 -0.373780 -0.300279 -0.300273 -0.119153 0.012690 0.020253 0.020290 0.044075 0.044083 0.060368 0.266713 0.278886 0.278920 0.340461 0.426079 0.426151 0.519245 0.701292 0.701341 0.796250 0.801524 0.801539 0.911996 1.025350 1.025370 1.095031 1.694425 1.694463 1.948465 5.886061 22.166055 52.837397 52.837417 52.947205 37.166563 37.167362 37.167085 15.968582 3.295881 3.868253 3.868389 0.796765 2.920350 2.813794 2.813851 1.817829 3.151261 3.151283 3.277558 3.277674 3.535212 2.406778 0.885417 0.885531 2.088593 3.096283 3.285708 3.285913 0.217409 0.217418 1.415922 1.433302 1.645761 1.645907 1.359545 1.053018 1.053034 2.150085 3.426920 3.426739 3.078708 3.299111 3.299087 3.452318 3.428169 3.428080 3.360696 6.255737 6.255816 6.382359 2.869660 57.370493 135.446136 135.446137 135.440165 3.404708371757D+02 PT97.700S 2017-04-14T08:44:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 Br F F F C 0.117144 -0.105744 -0.105687 -0.105731 0.200018 0.00000 -1.15814 -1.15813 -0.80357 -0.65700 -0.55865 -0.55864 -0.53039 -0.42738 -0.42736 -0.40256 -0.40254 -0.38208 -0.37378 -0.30028 -0.30027 -0.11915 0.01269 0.02025 0.02029 0.04407 0.04408 0.06037 0.26671 0.27889 0.27892 0.34046 0.42608 0.42615 0.51925 0.70129 0.70134 0.79625 0.80152 0.80154 0.91200 1.02535 1.02537 1.09503 1.69442 1.69446 1.94846 5.88606 22.16605 52.83740 52.83742 52.94721 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 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-0.01590 -0.15204 -0.00014 0.00011 -0.15720 1.86850 0.00034 0.00263 -0.08834 0.00035 0.17580 -0.43337 -0.00008 0.00535 0.02586 -0.00010 -0.02330 1.14199 -0.00149 0.08397 1.03497 0.00047 -0.00055 0.00007 -0.01369 -0.11863 -0.00007 -0.00053 0.00100 0.00052 0.00000 -0.00001 0.01263 -0.00157 0.00000 0.00000 -0.00806 -0.00239 -0.00003 0.06905 0.01195 0.11361 -0.02409 0.00005 0.00000 -0.03439 0.03818 -0.00004 -0.00489 0.04468 0.65400 -0.15200 0.01567 -0.00045 -0.00028 1.86885 0.15705 0.00024 -0.08840 -0.00255 0.00016 -0.43318 -0.17590 -0.00004 -0.02611 0.00528 0.00005 1.14170 0.02340 -0.00097 1.03545 -0.08436 0.00002 -0.00049 0.00006 0.11868 -0.01366 -0.00003 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.22242 0.76060 0.87241 1.39100 1.39103 0.13958 0.54158 0.54152 0.00960 0.01034 0.01036 1.13107 0.86121 1.03572 0.90576 1.36482 1.19963 1.33759 0.46082 0.37185 0.45262 1.13107 0.86121 1.03572 0.90577 1.36491 1.41266 1.12442 0.46087 0.49657 0.32791 1.13107 0.86121 1.03571 0.90575 1.36491 1.19361 1.34357 0.46085 0.36831 0.45609 1.17497 0.81409 0.82516 0.36942 0.83763 0.70899 0.70901 0.11389 0.09655 0.09657 Mulliken charges: 1 1 2 3 4 5 Br F F F C 0.109546 -0.121076 -0.121115 -0.121073 0.253717 0.00000 -3.87366011e-01 -6.23935060e-05 9.94672401e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9846 -0.0002 0.0000 0.9846 -33.2120 -37.1242 -37.1250 -0.0009 -0.0010 0.0000 2.6084 -1.3038 -1.3046 -0.0009 -0.0010 0.0000 44.1255 -0.0550 1.2686 18.2732 0.0012 -0.0001 18.2731 0.0425 -1.2805 0.0001 -331.0702 -111.8481 -111.8839 0.0183 0.0137 0.0238 0.0041 0.3068 0.0033 -83.0472 -83.0524 -37.2882 0.0010 -0.2711 0.0213 0 -350.6886161 3.716E-9 0.001064 1.9392533,-0.969324,-0.9699293,-0.0006326,-0.0007418,0.0000322 C01 [X(C1Br1F3)] -0.387366 -0.0000624 0.0000099 @ 0.001262624 -0.000031443 -0.000016135 0.000720447 -0.000624365 0.000330804 0.000731892 -0.000027590 -0.000698679 0.000774986 0.000658849 0.000362988 -0.003489948 0.000024549 0.000021022 148.9099096 AuxInfo=1/0/N:5,1,2,3,4/E:(3,4,5)/rA:5BrFFFC/rB:;;;s1s2s3s4;/rC:;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000006384 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(CBrF3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.9099096 0 1 AuxInfo=1/0/N:5,1,2,3,4/E:(3,4,5)/rA:5BrFFFC/rB:;;;s1s2s3s4;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18634.inp" -scrdir="/scratch/" chk=000006384-Freq.chk nprocshared=4 mem=7GB #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 000006384 1 2 3 4 5 79 19 19 19 12 78.9183361 18.9984033 18.9984033 18.9984033 12.0000000 3 1 1 1 0 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| 0.003488 0.001063 0.008639 0.002669 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.028926e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 165.0280900577 51 115 51 20 20 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 5 5 5 1.00e+00 60 F 0 0 0 0 0 148.9099096 AuxInfo=1/0/N:5,1,2,3,4/E:(3,4,5)/rA:5BrFFFC/rB:;;;s1s2s3s4;/rC:;;;;; 0.000000 2.807701 0.000000 2.807629 2.262456 0.000000 2.807102 2.261962 2.262249 0.000000 1.991964 1.396118 1.396182 1.396039 0.000000 CBrF3 C1 1 C1 1 C1 1 0 0 0 0 0 148.9099096 AuxInfo=1/0/N:5,1,2,3,4/E:(3,4,5)/rA:5BrFFFC/rB:;;;s1s2s3s4;/rC:;;;;; 5.1979189 1.9220254 1.9218456 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= 435 NPrTT= 2235 LenC2= 427 LenP2D= 1787. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 51 RedAO= T EigKep= 1.72D-02 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 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= 51 51 51 51 51 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 1 1 -350.574807739848 -350.552819410272 0.021988329576 -350.686511366442 -0.133691956170 -350.688408414266 -0.001897047824 -350.688558056735 -0.000149642469 -350.688602335876 -0.000044279141 -350.688602993613 -0.000000657737 -350.688603001640 -0.000000008027 -350.688603002729 -0.000000001089 -350.688603002797 -0.000000000068 -350.688603002801 -0.000000000005 -350.688603003 11 3.404708587323e+02 -1.158281490429e+03 3.020939386363e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1776072. IVT= 27055 IEndB= 27055 NGot= 939524096 MDV= 938617241 LenX= 938617241 LenY= 938614199 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= 1326 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 5. Will process 6 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111 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= 939523991 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1749137. 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= 1326 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 3.44D-15 5.56D-09 XBig12= 6.28D+01 6.68D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.44D-15 5.56D-09 XBig12= 1.62D+01 1.15D+00. 15 vectors produced by pass 2 Test12= 3.44D-15 5.56D-09 XBig12= 2.70D-01 2.32D-01. 15 vectors produced by pass 3 Test12= 3.44D-15 5.56D-09 XBig12= 1.71D-03 1.53D-02. 15 vectors produced by pass 4 Test12= 3.44D-15 5.56D-09 XBig12= 1.58D-06 3.61D-04. 4 vectors produced by pass 5 Test12= 3.44D-15 5.56D-09 XBig12= 5.76D-10 6.47D-06. 2 vectors produced by pass 6 Test12= 3.44D-15 5.56D-09 XBig12= 6.28D-13 2.48D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 81 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 24.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 40.849 0.001 16.441 -0.002 0.001 16.434 75.760 0.003 26.792 -0.008 0.001 26.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT36.400S 2017-04-14T12:46:33.000+02:00 -24.34622 -24.34622 -24.34621 -10.21303 -1.23751 -1.15814 -1.15813 -0.80357 -0.65700 -0.55865 -0.55864 -0.53039 -0.42738 -0.42736 -0.40255 -0.40254 -0.38208 -0.37378 -0.30028 -0.30027 -0.11915 0.01269 0.02025 0.02029 0.04407 0.04409 0.06037 0.26671 0.27890 0.27892 0.34046 0.42611 0.42616 0.51925 0.70130 0.70134 0.79625 0.80153 0.80155 0.91200 1.02534 1.02539 1.09504 1.69442 1.69446 1.94846 5.88606 22.16606 52.83740 52.83741 52.94721 1-A. Mulliken charges: 1 1 2 3 4 5 Br F F F C 0.109541 -0.121073 -0.121106 -0.121082 0.253721 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br F F F C 0.109541 -0.121073 -0.121106 -0.121082 0.253721 0.00000 -3.87350203e-01 2.86702008e-05 -1.72096607e-04 4.08489994e+01 1.29515433e-03 1.64406190e+01 -1.70223776e-03 6.74504238e-04 1.64344323e+01 -20.9485 -13.5431 -13.2616 -0.0007 0.0008 0.0011 265.3433 265.6586 310.6302 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 265.3390 265.6563 310.6302 467.0294 467.3724 651.6869 945.5525 1053.2003 1053.6483 19.7645 19.7652 28.0727 18.0488 18.0503 17.1187 13.6174 13.2574 13.2563 0.8199 0.8218 1.5960 2.3195 2.3231 4.2835 7.1732 8.6642 8.6709 0.1157 0.1143 0.6903 2.7736 2.7482 49.7541 472.6043 298.4597 298.4498 35 9 9 9 6 0.00 0.06 0.13 0.69 0.06 -0.06 -0.16 -0.06 -0.27 -0.53 -0.18 -0.06 0.00 -0.12 -0.24 0.00 0.13 -0.06 0.21 -0.20 0.18 -0.71 0.01 0.06 0.49 -0.20 -0.06 0.00 -0.24 0.11 0.40 0.00 0.00 -0.49 -0.05 -0.06 -0.50 0.08 -0.02 -0.50 -0.02 0.08 -0.29 0.00 0.00 0.00 -0.04 0.00 -0.10 -0.02 0.52 0.12 0.42 -0.27 -0.03 -0.49 -0.26 0.00 0.38 0.04 0.00 0.00 -0.04 -0.09 0.53 -0.04 -0.04 -0.26 -0.48 0.13 -0.25 0.43 0.00 -0.04 0.38 -0.05 0.00 0.00 -0.04 -0.33 -0.36 -0.04 0.47 -0.10 -0.04 -0.15 0.46 0.54 0.00 0.00 0.02 0.00 0.00 0.16 -0.15 -0.16 0.16 0.22 -0.05 0.16 -0.07 0.21 -0.88 0.00 0.00 0.00 0.00 0.00 -0.12 0.22 0.22 0.08 0.22 -0.01 0.04 0.02 0.10 0.00 -0.74 -0.52 0.00 0.00 0.00 -0.03 0.01 0.08 -0.09 -0.22 0.08 0.12 -0.11 0.29 0.00 0.52 -0.74 298.150 1.00000 1 2 3 4 5 35 9 9 9 6 78.91834 18.99840 18.99840 18.99840 12.00000 147.91355 347.20457 938.97884 939.06672 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 asymmetric 1 0.24946 0.09224 0.09223 5.19792 1.92203 1.92185 32778.4 381.76 382.22 446.93 671.95 672.44 937.63 1360.44 1515.32 1515.96 0.012485 0.017392 0.018337 -0.017222 -350.676118 -350.671211 -350.670266 -350.705825 10.914 15.743 74.839 0.000 0.000 0.000 0.889 2.981 40.885 0.889 2.981 27.218 9.136 9.781 6.736 1 0.671 1.737 1.626 2 0.671 1.736 1.624 3 0.699 1.653 1.359 4 0.824 1.323 0.746 5 0.825 1.322 0.745 0.834572e+08 7.921464 18.239845 0.461295e+14 13.663979 31.462474 0.595911e-05 -5.224818 -12.030589 1 0.730075e+00 -0.136632 -0.314607 2 0.729087e+00 -0.137221 -0.315962 3 0.608517e+00 -0.215727 -0.496731 4 0.362067e+00 -0.441212 -1.015927 5 0.361697e+00 -0.441655 -1.016949 0.329380e+01 0.517697 1.192040 1 0.138488e+01 0.141412 0.325612 2 0.138406e+01 0.141156 0.325024 3 0.128759e+01 0.109776 0.252770 4 0.111733e+01 0.048180 0.110939 5 0.111711e+01 0.048096 0.110745 0.100000e+01 0.000000 0.000000 0.707078e+08 7.849467 18.074066 0.198068e+06 5.296815 12.196368 000006384 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9845 0.0001 -0.0004 0.9845 -34.6436 -37.1248 -37.1243 0.0003 -0.0002 0.0001 1.6540 -0.8273 -0.8267 0.0003 -0.0002 0.0001 -29.8681 -1.0213 -0.7711 -8.7159 -0.0006 0.0015 -8.7149 1.0199 0.7699 0.0000 -309.5846 -111.8841 -111.8474 0.0006 0.0033 -0.9662 0.0006 -0.7276 -0.0001 -76.1052 -76.0980 -37.2885 -0.0003 0.7291 0.9651 (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 -350.688603 1.473E-9 0.001063 0.0124846 0.0173924 C01 [X(C1Br1F3)] -0.3873502 -0.0000644 0.0000127 -0.6141764 0.0001541 0.0000406 0.0002199 -0.0476769 0.0000235 0.0001173 0.0000181 -0.0476707 -0.5816173 0.2282229 -0.1353266 0.2627278 -0.6847708 0.2397277 -0.1559438 0.2398783 -0.4229522 -0.5813587 0.0032384 0.2652053 0.0035927 -0.2806668 -0.0064194 0.305546 -0.006574 -0.8270328 -0.5815089 -0.2312074 -0.129807 -0.2665126 -0.6959917 -0.2332312 -0.1496616 -0.2333154 -0.4116356 2.3586613 -0.000408 -0.0001123 -0.0000278 1.7091063 -0.0001006 -0.0000579 -0.000007 1.7092914 40.8489955|-0.0076059|16.4349549|-0.0063751|-0.0018428|16.4401003 0.14938257 -0.00001476 0.02224652 0.00000856 -0.00001914 0.02218871 -0.02594971 0.01911418 -0.01133018 0.08081587 0.01253902 -0.00257665 0.00542687 -0.06774128 0.22298585 -0.00743092 0.00542355 0.00336107 0.04028166 -0.09845458 0.11561882 -0.02593622 0.00026860 0.02221142 0.01339909 0.00141073 -0.00577957 0.08094279 0.00016765 0.00657701 -0.00014785 -0.00418986 -0.00512515 0.03624926 -0.00086793 0.05734000 0.01457188 -0.00016275 -0.00572174 0.00418623 0.02713045 -0.04376023 -0.07868955 0.00262757 0.28154313 -0.02599898 -0.01938492 -0.01088559 0.01342653 0.00575268 0.00153510 0.01339637 0.00430626 0.00410823 0.08088811 -0.01273933 -0.00278455 -0.00526614 -0.00568944 -0.06173237 -0.00365175 -0.00154743 -0.00682923 -0.02796255 0.06869819 0.22790002 -0.00714054 -0.00525540 0.00363011 0.00166037 0.00548807 0.01247014 -0.00573683 -0.03709925 -0.04244427 0.03858853 0.09587035 0.11107225 -0.07149765 0.00001689 -0.00000422 -0.08169179 0.04803885 -0.02860627 -0.08180203 0.00058388 0.05582321 -0.08171202 -0.04872198 -0.02737153 0.31670349 0.00004741 -0.02346233 0.00000626 0.05850640 -0.15355169 0.06043351 0.00073603 -0.05196262 -0.00163273 -0.05937221 -0.15655386 -0.05900377 0.00008236 0.38553050 -0.00000898 0.00001373 -0.02345815 -0.03479808 0.06040918 -0.08768980 0.06799453 -0.00162974 -0.18961689 -0.03334627 -0.05898991 -0.08472824 0.00015881 0.00019673 0.38549308 -0.00126147 0.00002368 0.00002220 -0.00072580 0.00063327 -0.00028883 -0.00071470 0.00004758 0.00064325 -0.00078586 -0.00070489 -0.00036128 0.00348784 0.00000037 -0.00001534 0.001261470 -0.000023680 -0.000022199 0.000725800 -0.000633266 0.000288830 0.000714704 -0.000047577 -0.000643253 0.000785862 0.000704890 0.000361278 -0.003487836 -0.000000367 0.000015344 148.9099096 AuxInfo=1/0/N:5,1,2,3,4/E:(3,4,5)/rA:5BrFFFC/rB:;;;s1s2s3s4;/rC:;;;;;