Gaussian 09 GINC-KIMIK2030 CBGUSER 000139862 EM64L-G09RevD.01 15-Jul-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 153.4429032 0 1 AuxInfo=1/0/N:1,2,3,5,4/E:(1,2,3)/rA:5ClClClSiF/rB:;;s1s2s3;s4;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21433.inp" -scrdir="/scratch/" chk=000139862.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 000139862 1 2 3 4 5 35 35 35 28 19 34.9688527 34.9688527 34.9688527 27.9769284 18.9984033 3 3 3 0 1 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 4 4 4 5 2.0378 2.0377 2.0377 1.5928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 1 2 2 3 4 4 4 4 4 4 2 3 5 3 5 5 107.3259 107.3287 111.5398 107.3266 111.5408 111.5351 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 4 4 4 4 3 5 5 5 2 2 3 3 -115.0959 120.0009 -120.0006 119.9986 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= 1081 NPrTT= 4566 LenC2= 928 LenP2D= 2742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.16D-02 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.09553 0.11907 0.13426 0.21661 0.25000 0.25042 0.30603 0.30609 0.48122 RFO step: Lambda=-1.18302000D-05 EMin= 9.55308510D-02 1 2 3 0.00361627 0.00000566 0.00000000 0.00000861 0.00000659 0.00000659 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 4.05970 4.05954 4.05892 3.19309 1.94246 1.94583 1.87585 1.94526 1.87562 1.87471 -2.18226 2.09233 -2.09582 2.09503 -0.00037 -0.00037 -0.00032 0.00144 -0.00004 -0.00038 0.00020 -0.00040 0.00023 0.00045 0.00064 0.00019 0.00009 -0.00010 -0.00131 -0.00131 -0.00130 -0.00114 -0.00056 -0.00047 0.00052 -0.00046 0.00053 0.00051 0.00136 -0.00007 -0.00003 0.00004 -0.00034 -0.00034 -0.00018 0.00348 -0.00087 -0.00209 0.00167 -0.00218 0.00176 0.00213 0.00437 0.00084 0.00039 -0.00045 -0.00165 -0.00164 -0.00147 0.00234 -0.00141 -0.00254 0.00219 -0.00263 0.00228 0.00264 0.00574 0.00077 0.00036 -0.00042 4.05805 4.05790 4.05745 3.19543 1.94104 1.94329 1.87804 1.94264 1.87790 1.87736 -2.17653 2.09311 -2.09546 2.09462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001435 0.000500 0.007097 0.003619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.422383e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 3 4 4 4 4 5 2.1483 2.1482 2.1479 1.6897 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0014 A1 A2 A3 A4 A5 A6 1 1 1 2 2 3 4 4 4 4 4 4 2 3 5 3 5 5 111.2947 111.4879 107.478 111.4555 107.4652 107.413 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0005 D1 D2 D3 1 1 1 4 4 4 3 5 5 2 2 3 -125.0344 119.8819 -120.0817 -DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001 1 0 0 0 0 0 153.4429032 AuxInfo=1/0/N:1,2,3,5,4/E:(1,2,3)/rA:5ClClClSiF/rB:;;s1s2s3;s4;/rC:;;;;; 0.000000 3.282976 0.000000 3.282988 3.282914 0.000000 2.037754 2.037717 2.037659 0.000000 3.012106 3.012091 3.011941 1.592800 0.000000 1.8046653 1.8045978 1.3409259 -9.23017 -9.23014 -9.23013 -7.05363 -7.05362 -7.05361 -7.04260 -7.04260 -7.04259 -7.04247 -7.04246 -7.04246 -5.26076 -3.67116 -3.67092 -3.67092 -1.15906 -0.85474 -0.80894 -0.80894 -0.54493 -0.46737 -0.45571 -0.45571 -0.39304 -0.39304 -0.35572 -0.34380 -0.34380 -0.32219 -0.32218 -0.31270 -0.09432 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0.00001 0.00001 0.00000 -0.18509 0.00010 -0.00004 0.24142 -0.04668 0.00002 0.00000 0.22196 0.00004 -0.00005 0.00002 0.00008 -0.04095 -0.53772 -0.00003 0.00030 -0.00017 -0.00017 0.00015 1.36162 -0.00029 -0.00037 -0.47717 0.66140 -0.00002 0.00000 -0.20180 0.20472 0.00002 -0.00001 0.05911 0.00001 -0.00001 0.00002 -0.00188 -0.00002 0.00003 0.00001 0.00000 0.08498 0.05953 0.03289 0.00000 0.00000 0.01672 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 F 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74385 1.22401 0.97434 1.01166 1.08037 0.95436 1.78920 1.80087 1.79856 0.22783 0.22737 0.22756 0.75690 0.89986 0.87021 0.73664 0.95525 0.93396 0.74385 1.22401 0.97434 1.01166 1.08036 0.95438 1.79628 1.79379 1.79856 0.22755 0.22765 0.22756 0.84366 0.81312 0.87024 0.86925 0.82258 0.93398 0.74385 1.22401 0.97434 1.01166 1.08036 0.95438 1.79963 1.79044 1.79856 0.22742 0.22778 0.22756 0.88464 0.77219 0.87020 0.93186 0.75995 0.93395 0.74959 1.22055 0.89429 1.08511 0.93637 0.12921 1.97653 1.97653 1.97579 0.00588 0.00587 0.00885 0.50360 0.50364 0.43276 0.18872 0.18865 0.20907 1.13094 0.86149 1.01063 0.95563 1.36579 1.36579 1.21296 0.52612 0.52612 0.41516 0.0000 0.0001 0.1106 0.1106 -57.9131 -57.9127 -58.9597 -0.0001 -0.0001 0.0005 0.3487 0.3492 -0.6979 -0.0001 -0.0001 0.0005 -2.2689 -1.1660 -32.6402 2.2684 1.1835 -15.0602 -0.0004 0.0018 -15.0604 0.0002 -468.6177 -468.5944 -250.6709 0.0017 1.1386 0.0022 0.5867 -0.0040 -0.0046 -156.2023 -116.5543 -116.5504 -0.5965 -1.1446 0.0006 0 0 0 0 0 153.4429032 AuxInfo=1/0/N:1,2,3,5,4/E:(1,2,3)/rA:5ClClClSiF/rB:;;s1s2s3;s4;/rC:;;;;; 0.000000 3.547121 0.000000 3.550931 3.550178 0.000000 2.148301 2.148218 2.147889 0.000000 3.106572 3.106251 3.104956 1.689711 0.000000 1.6329984 1.6299512 1.1471578 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= 78 78 78 78 78 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= 1081 NPrTT= 4566 LenC2= 924 LenP2D= 2712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.64D-02 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= 77 77 77 77 77 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -1769.01814282345 -1769.02498079088 -0.006837967433 -1769.10470673090 -0.079725940023 -1769.11540690993 -0.010700179030 -1769.13010685950 -0.014699949570 -1769.13031801778 -0.000211158281 -1769.13032448229 -0.000006464504 -1769.13033793076 -0.000013448474 -1769.13033808046 -0.000000149698 -1769.13033806673 0.000000013726 -1769.13033809130 -0.000000024571 -1769.13033809185 -0.000000000550 -1769.13033809190 -0.000000000048 -1769.13033809190 0.000000000004 -1769.13033809 14 1.764564089836e+03 -5.100657852160e+03 1.119290908189e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734074. IVT= 39716 IEndB= 39716 NGot= 939524096 MDV= 933692475 LenX= 933692475 LenY= 933685310 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. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66691169e-06 4.21530712e-05 4.35031014e-02 1 2 3 4 5 17 17 17 14 9 0.043661049 -0.007022673 0.009503362 -0.027913724 -0.034276133 0.009555084 -0.015753009 0.041355104 0.009546444 0.000033681 -0.000035009 0.036405221 -0.000027996 -0.000021289 -0.065010111 0.065010111 0.027919459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1769.14968704939 -1769.15077756088 -0.001090511490 -1769.15069882893 0.000078731950 -1769.15104188751 -0.000343058581 -1769.15104310782 -0.000001220313 -1769.15111885329 -0.000075745468 -1769.15111900823 -0.000000154947 -1769.15111899846 0.000000009771 -1769.15111901233 -0.000000013867 -1769.15111901248 -0.000000000153 -1769.15111901253 -0.000000000049 -1769.15111901253 0.000000000004 -1769.15111901 12 1.763858263685e+03 -5.050603060091e+03 1.094782043653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734074. IVT= 39716 IEndB= 39716 NGot= 939524096 MDV= 933692475 LenX= 933692475 LenY= 933685310 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. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.754061 -100.753950 -100.753907 -65.648562 -24.311461 -9.233195 -9.233078 -9.233036 -7.057603 -7.057486 -7.057447 -7.045685 -7.045676 -7.045570 -7.045563 -7.045530 -7.045523 -5.263848 -3.674769 -3.674766 -3.674396 -1.121265 -0.828347 -0.798957 -0.798795 -0.541164 -0.449886 -0.436576 -0.436484 -0.379366 -0.379316 -0.344323 -0.338014 -0.337999 -0.323213 -0.323113 -0.316515 -0.150848 -0.039580 -0.039175 -0.038512 0.208895 0.256904 0.256938 0.311631 0.542707 0.542902 0.554189 0.554374 0.573386 0.658847 0.659466 0.677163 0.677472 0.737864 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-0.00001 -0.00001 -0.01789 0.00748 0.00001 0.00301 -0.00716 -0.00326 0.00006 -0.00171 -0.00106 0.00686 -0.01224 0.00010 0.00001 0.00000 0.00114 -0.00248 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00100 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00003 0.00000 0.00005 0.00002 0.00004 0.00002 0.00004 0.00009 0.00000 0.00000 -0.00113 0.12060 0.01847 -0.00002 0.00001 0.32726 0.53450 -0.00015 0.00005 0.00024 -0.00005 0.20656 -0.00057 -0.00011 -0.00017 0.00012 0.00000 -0.21987 -0.00356 0.03794 0.29631 0.08726 -0.00001 0.00001 -0.32501 0.00012 -0.00004 -0.00008 -0.00004 0.00384 0.00083 0.26964 -0.00065 -0.00035 -0.00037 -0.00011 -0.76103 0.09658 -0.00032 0.00078 -0.13825 0.00000 0.00000 -0.04593 0.02205 -0.00002 0.00000 0.00000 -0.01030 -0.00451 0.00025 -0.00557 -0.00001 0.00001 0.00000 0.00003 -0.00069 -0.01030 0.00186 0.00000 0.00000 -0.00034 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00026 -0.00071 0.00063 -0.00003 0.00008 0.00005 -0.00048 0.00003 -0.00011 -0.00003 0.00041 -0.00010 0.00000 -0.00002 0.00006 0.00000 0.00001 -0.00001 -0.00155 -0.00337 0.00002 0.00001 -0.07594 0.16322 -0.13415 0.26595 -0.00001 0.00676 -0.02147 -0.03266 -0.06356 -0.00050 -0.00004 -0.15904 0.07387 -0.01134 0.00006 0.05673 -0.10170 -0.00003 0.05368 -0.15582 -0.11538 -0.24934 -0.00006 0.00155 0.00010 0.07618 -0.17315 0.11750 0.23467 0.00006 0.00332 -0.97299 -0.77571 0.00027 -0.00481 0.00247 -0.00004 0.00003 -0.02194 -0.05236 -0.00121 0.00744 -0.01501 0.03989 0.00007 0.00389 -0.00622 -0.06000 -0.03387 0.00008 0.00001 0.00000 -0.01279 -0.00594 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00070 0.00030 0.00062 0.00007 -0.00001 0.00006 -0.00018 -0.00007 -0.00047 0.00019 -0.00027 0.00023 0.00000 0.00006 0.00002 0.00000 -0.00001 0.00001 0.00338 -0.00155 -0.00003 -0.00004 0.16290 0.07611 0.26605 0.13412 0.00007 -0.02129 -0.00680 0.06392 -0.03252 -0.00007 -0.00013 -0.07468 -0.15799 0.01918 -0.00016 -0.10191 -0.05665 0.00000 -0.15878 -0.05275 0.24723 -0.11600 -0.00063 0.00004 -0.00064 -0.17219 -0.07675 -0.23393 0.11694 0.00018 -0.00906 -0.77554 0.97396 -0.00105 -0.00248 -0.00481 0.00011 -0.00002 0.05245 -0.02193 -0.00008 -0.01551 0.03676 0.01672 -0.00022 -0.00614 -0.00386 -0.03374 0.06017 -0.00036 -0.00005 0.00001 -0.00591 0.01283 -0.00008 -0.00002 -0.00002 -0.00002 -0.00016 -0.00102 -0.00056 -0.00054 -0.00038 0.00010 0.00010 -0.00010 0.00000 -0.00011 -0.00005 -0.00009 -0.00003 -0.00009 -0.00226 0.00001 0.00000 0.00309 0.04638 -0.00202 -0.00001 0.00000 0.13022 0.23981 -0.00008 0.00002 0.00015 -0.00002 0.12802 -0.00038 -0.00006 -0.00014 0.00008 0.00000 -0.13275 -0.00330 0.03466 0.27185 -0.09346 0.00015 0.00007 -0.09901 -0.00029 0.00006 0.00015 0.00003 0.00831 -0.00142 -0.46154 0.00098 0.00060 0.00056 0.00027 1.33492 -0.32374 0.00103 -0.00268 0.61754 -0.00002 -0.00005 -0.20731 0.18299 0.00010 0.00001 0.00001 0.02591 0.01110 -0.00063 -0.02093 0.00008 -0.00001 -0.00001 -0.00005 0.06899 0.05472 0.02852 0.00000 0.00000 0.01327 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 F 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74387 1.22397 0.97471 1.01182 1.08553 0.95671 1.78611 1.80083 1.79989 0.22873 0.22762 0.22783 0.70807 0.89632 0.88275 0.74247 0.96137 0.96222 0.74387 1.22397 0.97471 1.01182 1.08550 0.95674 1.79507 1.79187 1.79989 0.22805 0.22829 0.22783 0.82267 0.78174 0.88278 0.87560 0.82821 0.96226 0.74387 1.22397 0.97471 1.01182 1.08553 0.95674 1.79926 1.78767 1.79991 0.22773 0.22861 0.22783 0.87626 0.72805 0.88296 0.93793 0.76559 0.96225 0.74965 1.22047 0.89586 1.08486 0.92929 0.22912 1.97354 1.97355 1.97216 0.00816 0.00814 0.01084 0.45014 0.45038 0.38979 0.20099 0.20068 0.20085 1.13102 0.86144 1.01478 0.96031 1.36779 1.36787 1.17318 0.53596 0.53594 0.44087 Mulliken charges: 1 1 2 3 4 5 Cl Cl Cl Si F -0.220819 -0.220888 -0.220678 1.051547 -0.389162 0.00000 -2.74715218e-04 2.26362412e-03 2.85619794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 0.0058 0.7260 0.7260 -58.0905 -58.0921 -59.4833 0.0006 -0.0021 0.0059 0.4648 0.4632 -0.9280 0.0006 -0.0021 0.0059 -1.6464 -0.8061 -32.6221 1.6304 0.8639 -14.9297 -0.0021 0.0083 -14.9269 -0.0022 -532.9813 -533.6722 -246.9486 0.2113 1.3398 0.2375 0.8883 -0.0730 0.1707 -177.7701 -128.1765 -128.3027 -0.6797 -1.4310 0.0805 0 -1769.151119 7.04E-9 4.93E-4 0.345559,0.3443778,-0.6899368,0.0004109,-0.0015308,0.0043718 C01 [X(Cl3F1Si1)] -0.0002747 0.0022636 0.2856198 @ -0.000401344 0.000146013 0.000095390 0.000222149 0.000380753 0.000160210 0.000140033 -0.000369167 0.000200889 0.000051535 -0.000128519 0.000978821 -0.000012373 -0.000029081 -0.001435311 153.4429032 AuxInfo=1/0/N:1,2,3,5,4/E:(1,2,3)/rA:5ClClClSiF/rB:;;s1s2s3;s4;/rC:;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000139862 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 9 C1[X(Cl3FSi)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 153.4429032 0 1 AuxInfo=1/0/N:1,2,3,5,4/E:(1,2,3)/rA:5ClClClSiF/rB:;;s1s2s3;s4;/rC:;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1255.inp" -scrdir="/scratch/" chk=000139862-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 000139862 1 2 3 4 5 35 35 35 28 19 34.9688527 34.9688527 34.9688527 27.9769284 18.9984033 3 3 3 0 1 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| 0.001436 0.000496 0.010954 0.005158 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.026680e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.8116760911 82 168 82 37 37 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 0 153.4429032 AuxInfo=1/0/N:1,2,3,5,4/E:(1,2,3)/rA:5ClClClSiF/rB:;;s1s2s3;s4;/rC:;;;;; 0.000000 3.547120 0.000000 3.550931 3.550178 0.000000 2.148301 2.148218 2.147888 0.000000 3.106571 3.106251 3.104956 1.689711 0.000000 Cl3FSi C1 1 C1 1 C1 1 0 0 0 0 0 153.4429032 AuxInfo=1/0/N:1,2,3,5,4/E:(1,2,3)/rA:5ClClClSiF/rB:;;s1s2s3;s4;/rC:;;;;; 1.6329991 1.6299512 1.1471581 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= 4566 LenC2= 924 LenP2D= 2712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.64D-02 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= 77 77 77 77 77 MxSgAt= 5 MxSgA2= 5. 1 Closed 1 0 1 -1769.02627738575 -1768.99140069590 0.034876689848 -1769.12051896944 -0.129118273543 -1769.12449994141 -0.003980971970 -1769.15077739411 -0.026277452700 -1769.15104093513 -0.000263541016 -1769.15105532126 -0.000014386132 -1769.15112025318 -0.000064931919 -1769.15112037486 -0.000000121682 -1769.15112030330 0.000000071559 -1769.15112041389 -0.000000110587 -1769.15112041514 -0.000000001252 -1769.15112041516 -0.000000000021 -1769.15112041517 -0.000000000008 -1769.15112042 14 1.763858269508e+03 -5.050603170577e+03 1.094782104563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734202. IVT= 39844 IEndB= 39844 NGot= 939524096 MDV= 933692347 LenX= 933692347 LenY= 933685182 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. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 939523960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6694635. 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 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 9.25D-15 5.56D-09 XBig12= 9.36D+01 4.91D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 9.25D-15 5.56D-09 XBig12= 1.65D+01 1.39D+00. 15 vectors produced by pass 2 Test12= 9.25D-15 5.56D-09 XBig12= 2.11D-01 1.47D-01. 15 vectors produced by pass 3 Test12= 9.25D-15 5.56D-09 XBig12= 6.52D-04 6.53D-03. 15 vectors produced by pass 4 Test12= 9.25D-15 5.56D-09 XBig12= 3.16D-06 6.12D-04. 5 vectors produced by pass 5 Test12= 9.25D-15 5.56D-09 XBig12= 2.05D-09 2.06D-05. 3 vectors produced by pass 6 Test12= 9.25D-15 5.56D-09 XBig12= 4.13D-13 1.61D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 83 with 15 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.528 -0.002 55.416 0.000 0.000 31.494 102.880 -0.008 102.615 -0.007 0.001 52.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT43.600S 2017-07-15T04:18:47.000+02:00 -100.75406 -100.75393 -100.75392 -65.64856 -24.31146 -9.23320 -9.23307 -9.23304 -7.05760 -7.05747 -7.05745 -7.04569 -7.04568 -7.04555 -7.04555 -7.04554 -7.04553 -5.26385 -3.67477 -3.67477 -3.67440 -1.12127 -0.82835 -0.79896 -0.79879 -0.54116 -0.44989 -0.43658 -0.43648 -0.37937 -0.37932 -0.34432 -0.33801 -0.33800 -0.32321 -0.32311 -0.31651 -0.15085 -0.03958 -0.03917 -0.03851 0.20889 0.25690 0.25694 0.31163 0.54272 0.54289 0.55419 0.55438 0.57339 0.65885 0.65947 0.67716 0.67748 0.73786 0.73803 0.85312 0.87281 0.89394 0.89432 1.59957 4.59492 4.59500 4.70340 5.17619 5.79365 5.79382 5.84516 5.85022 5.85027 5.85046 5.86101 5.88674 5.88689 8.55874 8.55877 8.66000 52.82455 142.49678 217.42163 217.42173 217.54049 1-A. Mulliken charges: 1 1 2 3 4 5 Cl Cl Cl Si F -0.220848 -0.220875 -0.220660 1.051544 -0.389162 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Cl Cl Cl Si F -0.220848 -0.220875 -0.220660 1.051544 -0.389162 0.00000 -1.82186391e-03 -7.35578562e-04 -2.85631577e-01 5.55284362e+01 -1.56216158e-03 5.54163310e+01 3.70174063e-04 -1.48141475e-04 3.14938104e+01 -7.3345 -5.3710 -0.0022 0.0028 0.0033 9.8584 129.2804 129.7981 192.3098 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 129.2778 129.7974 192.3075 222.8058 223.0529 370.4324 551.3934 551.5602 804.2251 29.9120 29.9255 28.2588 24.9273 24.9233 30.9089 29.7444 29.7434 22.2653 0.2945 0.2970 0.6157 0.7291 0.7306 2.4989 5.3282 5.3312 8.4847 0.3394 0.3442 10.9682 19.1466 19.1366 6.7548 175.4823 175.5415 113.0058 17 17 17 14 9 0.36 -0.03 0.22 -0.35 -0.09 -0.22 -0.05 0.55 0.00 0.02 -0.17 0.00 0.06 -0.55 0.00 0.32 0.39 -0.13 0.38 -0.32 -0.13 -0.27 -0.02 0.26 -0.17 -0.02 0.00 -0.55 -0.06 0.00 0.17 -0.24 0.24 0.12 0.26 0.24 -0.29 -0.03 0.24 0.00 0.00 -0.52 0.00 0.00 -0.55 0.22 -0.23 -0.26 -0.22 -0.13 0.18 0.08 0.20 0.08 0.12 -0.27 0.00 -0.31 0.71 0.00 -0.12 -0.17 -0.05 -0.02 0.27 -0.20 0.31 -0.03 0.26 0.26 0.12 0.00 -0.71 -0.31 0.00 -0.26 0.36 0.17 -0.19 -0.41 0.17 0.45 0.04 0.17 0.00 0.00 -0.33 0.00 0.00 -0.46 -0.09 0.16 0.05 0.17 0.36 -0.11 0.21 0.04 0.06 -0.39 -0.76 0.00 0.04 0.07 0.00 0.22 -0.28 -0.10 0.02 -0.03 0.01 0.34 0.02 0.09 -0.76 0.39 0.00 0.07 -0.04 0.00 0.01 -0.02 -0.02 0.01 0.02 -0.02 -0.03 0.00 -0.02 0.00 0.00 0.60 0.00 0.00 -0.80 298.150 1.00000 1 2 3 4 5 17 17 17 14 9 34.96885 34.96885 34.96885 27.97693 18.99840 151.88189 1105.16977 1107.23637 1573.22794 1.0 0.0 3.0E-5 0.0 1.0 0.0 -3.0E-5 0.0 1.0 asymmetric 1 0.07837 0.07823 0.05505 1.63300 1.62995 1.14716 18989.8 186.00 186.75 276.69 320.57 320.92 532.97 793.33 793.57 1157.10 0.007233 0.013843 0.014787 -0.025292 -1769.143888 -1769.137278 -1769.136333 -1769.176413 8.686 19.722 84.354 0.000 0.000 0.000 0.889 2.981 40.964 0.889 2.981 29.044 6.909 13.760 14.346 1 0.612 1.924 2.957 2 0.612 1.923 2.949 3 0.634 1.851 2.205 4 0.648 1.806 1.936 5 0.649 1.806 1.934 6 0.742 1.533 1.078 7 0.907 1.137 0.541 8 0.907 1.136 0.541 0.430187e+12 11.633657 26.787485 0.913120e+15 14.960528 34.447889 0.117724e-01 -1.929134 -4.441996 1 0.157724e+01 0.197898 0.455677 2 0.157072e+01 0.196100 0.451536 3 0.103985e+01 0.016972 0.039080 4 0.886736e+00 -0.052206 -0.120208 5 0.885660e+00 -0.052733 -0.121422 6 0.491332e+00 -0.308625 -0.710635 7 0.284230e+00 -0.546330 -1.257972 8 0.284099e+00 -0.546531 -1.258434 0.249883e+02 1.397737 3.218408 1 0.215460e+01 0.333366 0.767603 2 0.214838e+01 0.332112 0.764716 3 0.165382e+01 0.218488 0.503086 4 0.151799e+01 0.181268 0.417386 5 0.151705e+01 0.181000 0.416769 6 0.120100e+01 0.079545 0.183158 7 0.107514e+01 0.031465 0.072451 8 0.107508e+01 0.031439 0.072391 0.100000e+01 0.000000 0.000000 0.735723e+08 7.866714 18.113779 0.496680e+06 5.696077 13.115702 000139862 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0046 -0.0019 -0.7260 0.7260 -58.0920 -58.0906 -59.7590 -0.0001 0.0074 0.0005 0.5552 0.5566 -1.1118 -0.0001 0.0074 0.0005 1.7405 -0.5150 -1.3434 -1.7792 0.5106 3.8963 0.0154 0.0008 3.8974 0.0005 -533.9089 -532.7686 -235.0587 -0.0098 1.8212 0.0092 -0.5405 0.0077 0.0015 -177.7578 -124.7631 -124.5663 0.5370 -1.8737 0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1769.1511204 7.601E-9 4.958E-4 0.0072328 0.0138428 C01 [X(Cl3F1Si1)] -0.0002888 0.0022863 0.285629 -0.7240686 0.0631127 -0.0928107 0.0642336 -0.3398231 0.0152551 -0.1031921 0.016665 -0.2932736 -0.4910282 -0.1976725 0.0591608 -0.198579 -0.5731898 0.0730103 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0.000151453 0.000152158 -0.000339386 0.000169840 0.000057428 -0.000150158 0.000998316 0.000047613 -0.000031136 -0.001436205 153.4429032 AuxInfo=1/0/N:1,2,3,5,4/E:(1,2,3)/rA:5ClClClSiF/rB:;;s1s2s3;s4;/rC:;;;;;