Gaussian 09 GINC-KIMIK2108 CBGUSER 000006585 EM64L-G09RevD.01 14-Apr-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 72.0196 0 1 AuxInfo=1/0/N:4,5,2,3,1/CRV:2.3,3.1/rA:9OO1OCC3HHHH/rB:;s1;;s1s2s4;s4;s4;s4;s3;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14105.inp" -scrdir="/scratch/" chk=000006585.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 000006585 1 2 3 4 5 6 7 8 9 16 16 16 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 0.0000000 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 R8 1 1 2 3 4 4 4 4 3 5 5 9 5 6 7 8 1.4537 1.3644 1.2237 0.9726 1.4989 1.0929 1.0929 1.0939 estimate D2E/DX2|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 3 1 5 5 5 6 6 7 1 1 2 1 3 4 4 4 4 4 4 5 5 5 5 9 6 7 8 7 8 8 2 4 4 106.5473 95.9048 109.8439 109.8529 109.3548 110.6672 108.539 108.548 126.578 109.4408 123.9812 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 5 3 3 6 6 7 7 8 8 1 1 1 4 4 4 4 4 4 3 5 5 5 5 5 5 5 5 9 2 4 1 2 1 2 1 2 -99.5548 0.0102 179.9957 -60.9751 119.0109 60.9786 -119.0354 -179.99 -0.004 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 9 9 9 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= 741 NPrTT= 3858 LenC2= 731 LenP2D= 2967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 6.21D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.01254 0.03621 0.06016 0.06896 0.07480 0.15050 0.15818 0.16572 0.17249 0.21362 0.25275 0.29602 0.32476 0.34239 0.34306 0.34681 0.36421 0.42901 0.51756 0.91222 RFO step: Lambda=-4.57402769D-08. 1 2 0.00020843 0.00000005 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 D1 D2 D3 D4 D5 D6 D7 D8 D9 2.85672 2.67301 2.36992 1.93109 2.84307 2.07894 2.08549 2.08545 1.93474 1.76052 1.94464 1.90677 1.90646 1.91148 1.91171 1.88168 2.10555 1.92376 2.25388 -0.00025 0.00009 3.14086 0.00163 -3.14087 2.11597 -1.02653 -2.11279 1.02789 -0.00003 -0.00007 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00003 -0.00002 -0.00006 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00003 0.00017 -0.00010 0.00006 0.00005 0.00003 0.00002 -0.00001 -0.00005 -0.00003 -0.00013 0.00000 -0.00005 -0.00001 -0.00013 0.00003 0.00017 0.00003 0.00005 -0.00008 0.00016 -0.00007 0.00031 -0.00161 -0.00119 -0.00181 -0.00139 -0.00164 -0.00122 -0.00018 -0.00020 0.00002 -0.00006 0.00006 0.00004 -0.00010 -0.00002 0.00000 -0.00011 -0.00020 -0.00007 0.00007 0.00019 -0.00023 0.00025 0.00003 0.00005 -0.00008 0.00009 -0.00053 -0.00042 0.00142 0.00154 0.00149 0.00161 0.00179 0.00191 -0.00001 -0.00030 0.00008 -0.00001 0.00009 0.00006 -0.00011 -0.00007 -0.00003 -0.00023 -0.00020 -0.00012 0.00005 0.00007 -0.00020 0.00042 0.00006 0.00010 -0.00016 0.00025 -0.00060 -0.00011 -0.00019 0.00035 -0.00032 0.00022 0.00015 0.00068 2.85671 2.67271 2.37000 1.93108 2.84315 2.07900 2.08538 2.08537 1.93470 1.76029 1.94444 1.90665 1.90651 1.91155 1.91152 1.88210 2.10561 1.92385 2.25372 0.00000 -0.00051 3.14074 0.00144 -3.14053 2.11566 -1.02631 -2.11264 1.02858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000027 0.000591 0.000208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.472408e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 2 3 4 4 4 4 3 5 5 9 5 6 7 8 1.5117 1.4145 1.2541 1.0219 1.5045 1.1001 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 3 1 5 5 5 6 6 7 1 1 2 1 3 4 4 4 4 4 4 5 5 5 5 9 6 7 8 7 8 8 2 4 4 110.8523 100.8705 111.4195 109.2499 109.2319 109.5198 109.5331 107.8123 120.639 110.2232 129.1378 -DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 5 3 3 6 6 7 7 8 1 1 1 4 4 4 4 4 3 5 5 5 5 5 5 5 9 2 4 1 2 1 2 1 -0.0142 0.005 179.9578 0.0936 -179.9587 121.2364 -58.8159 -121.0537 -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 0 72.0196 AuxInfo=1/0/N:4,5,2,3,1/CRV:2.3,3.1/rA:9OO1OCC3HHHH/rB:;s1;;s1s2s4;s4;s4;s4;s3;/rC:;;;;;;;;; 0.000000 2.312702 0.000000 1.453745 2.541029 0.000000 2.338665 2.407122 3.614542 0.000000 1.364351 1.223666 2.259339 1.498874 0.000000 2.613338 3.101645 3.946572 1.092934 2.133849 0.000000 2.613484 3.101850 3.946771 1.092900 2.133937 1.797800 0.000000 3.276808 2.545389 4.385687 1.093862 2.128359 1.775182 1.775255 0.000000 1.830347 2.891110 0.972569 3.888850 2.615185 3.980411 4.390384 4.657367 0.000000 10.3873973 4.2516611 3.1097490 -1.10423 -0.98466 -0.88487 -0.69732 -0.56014 -0.47563 -0.45305 -0.44256 -0.40833 -0.37498 -0.36575 -0.34429 -0.28449 -0.26360 -0.23729 -0.06975 -0.04931 0.03817 0.09530 0.13097 0.15419 0.15943 0.17284 0.23547 0.25004 0.25666 0.29900 0.37130 0.39785 0.49736 0.54307 0.57769 0.61575 0.63423 0.64870 0.69784 0.72721 0.78939 0.82163 0.85488 0.88455 0.96706 1.05576 1.07572 1.14854 1.45360 1.60863 1.64136 22.35333 22.59593 41.37286 41.42517 41.50408 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 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 -18.86912 -18.83826 -18.77111 -10.03927 -9.91629 -1.10423 -0.98466 -0.88487 -0.69732 -0.56014 -0.47563 -0.45305 -0.44256 -0.40833 -0.37498 -0.36575 -0.34429 -0.28449 -0.26360 -0.23729 -0.06975 -0.04931 0.03817 0.09530 0.13097 0.15419 0.15943 0.17284 0.23547 0.25004 0.25666 0.29900 0.37130 0.39785 0.49736 0.54307 0.57769 0.61575 0.63423 0.64870 0.69784 0.72721 0.78939 0.82163 0.85488 0.88455 0.96706 1.05576 1.07572 1.14854 1.45360 1.60863 1.64136 22.35333 22.59593 41.37286 41.42517 41.50408 0.58050 -0.00005 0.00001 -0.00002 0.00000 -0.09908 0.01538 0.07997 0.02819 -0.02738 -0.04121 0.01659 0.02466 0.00102 0.01864 -0.01804 -0.00928 -0.00547 0.01891 0.01044 -0.04070 -0.00101 0.02474 -0.01333 0.00474 0.01564 0.04206 0.00069 0.00001 -0.00363 0.02715 0.00163 -0.00585 -0.00180 -0.00077 -0.01171 0.01379 0.00215 -0.00203 0.01163 0.01589 -0.00689 0.00359 -0.00451 0.01696 -0.00154 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0.20463 0.36322 1.13270 0.85897 0.99188 0.93082 0.93782 1.27244 1.11702 0.28453 0.44183 0.32071 1.17413 0.81434 0.72981 0.70188 0.87387 0.94631 0.94645 0.15279 0.20272 0.20766 1.17457 0.81404 0.81849 0.17499 0.87520 0.86648 0.73490 0.05897 0.06374 0.16192 0.50773 0.24622 0.50655 0.23778 0.50578 0.23556 0.49847 0.12862 -1.1324 2.1823 1.8776 3.0936 -25.0559 -34.0078 -26.0832 -1.5216 4.2579 0.2763 3.3264 -5.6255 2.2991 -1.5216 4.2579 0.2763 6.2013 0.8147 0.2332 1.6600 -0.5114 8.1633 5.2326 -0.1158 -0.4602 0.6054 -292.0914 -137.8012 -29.9378 8.7496 16.1287 3.4957 -0.1594 1.1436 0.0490 -73.1674 -49.0145 -25.0284 0.9906 -0.5015 0.5731 0 0 0 0 0 0 0 0 0 72.0196 AuxInfo=1/0/N:4,5,2,3,1/CRV:2.3,3.1/rA:9OO1OCC3HHHH/rB:;s1;;s1s2s4;s4;s4;s4;s3;/rC:;;;;;;;;; 0.000000 2.319844 0.000000 1.511711 2.613124 0.000000 2.394899 2.493613 3.753870 0.000000 1.414495 1.254109 2.410057 1.504487 0.000000 2.414315 3.356446 3.919889 1.100126 2.163941 0.000000 3.136611 2.838540 4.394782 1.103594 2.139204 1.799871 0.000000 3.135205 2.838659 4.393230 1.103570 2.138956 1.799999 1.783506 0.000000 1.977926 1.930200 1.021888 3.724575 2.230758 4.166683 4.261730 4.260501 0.000000 10.1351466 4.0303819 2.9373868 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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 9 9 9 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= 741 NPrTT= 3858 LenC2= 731 LenP2D= 2953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 6.64D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -303.688370600675 -303.513066725042 0.175303875632 -303.740383469516 -0.227316744474 -303.843171248443 -0.102787778926 -303.843656069259 -0.000484820816 -303.844906040147 -0.001249970889 -303.844969760712 -0.000063720565 -303.844997118958 -0.000027358247 -303.844998584373 -0.000001465414 -303.845037655533 -0.000039071160 -303.845037679301 -0.000000023768 -303.845037671676 0.000000007625 -303.845037686949 -0.000000015273 -303.845037687964 -0.000000001015 -303.845037688006 -0.000000000042 -303.845037688012 -0.000000000006 -303.845037688 16 3.030611368762e+02 -1.074535759555e+03 2.879589807023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371780. IVT= 29472 IEndB= 29472 NGot= 2818572288 MDV= 2817078201 LenX= 2817078201 LenY= 2817074396 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45531832e-01 8.58584094e-01 7.38715952e-01 1 2 3 4 5 6 7 8 9 8 8 8 6 6 1 1 1 1 -0.002772720 0.029411383 -0.005509834 0.009486835 -0.029839974 0.001770106 0.033850762 -0.003947639 -0.016398891 -0.005657816 0.003161847 -0.000658515 -0.048195723 -0.006041275 -0.003352325 -0.002175282 0.008012673 0.002822905 -0.001868920 0.007757587 -0.002764132 -0.001068448 -0.003936893 -0.000081057 0.018401314 -0.004577709 0.024171743 0.048195723 0.015914960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -303.862557091702 -303.863377241078 -0.000820149376 -303.863365030319 0.000012210758 -303.863379112695 -0.000014082375 -303.863379220214 -0.000000107519 -303.863404569299 -0.000025349085 -303.863404578165 -0.000000008865 -303.863404581592 -0.000000003427 -303.863404586924 -0.000000005332 -303.863404588012 -0.000000001088 -303.863404588132 -0.000000000120 -303.863404588143 -0.000000000010 -303.863404588146 -0.000000000004 -303.863404588 13 3.026202159975e+02 -1.066128206376e+03 2.839175322836e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371780. IVT= 29472 IEndB= 29472 NGot= 2818572288 MDV= 2817078201 LenX= 2817078201 LenY= 2817074396 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= 1711 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 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 -18.873809 -18.835067 -18.798784 -10.059656 -9.937498 -1.072796 -0.983591 -0.872095 -0.709483 -0.562573 -0.479202 -0.447121 -0.442287 -0.395301 -0.379549 -0.374588 -0.349569 -0.324939 -0.272173 -0.240824 -0.099145 -0.075628 0.061091 0.090603 0.108015 0.118282 0.151434 0.159385 0.228728 0.235331 0.240849 0.288459 0.335470 0.373485 0.457415 0.544334 0.559806 0.592642 0.600188 0.654119 0.657043 0.763335 0.770624 0.814627 0.863595 0.919483 0.938333 1.030388 1.087784 1.122076 1.428310 1.561772 1.625333 22.316492 22.572866 41.371219 41.408368 41.470421 29.116258 29.119187 29.117551 15.957153 15.955131 2.500256 2.819902 2.879685 1.606576 2.093799 1.750684 1.323851 2.146675 1.358863 1.522303 2.346355 2.437525 2.212743 2.439395 2.606216 3.469727 2.340690 1.896886 1.601912 1.748733 1.046402 1.093864 1.831909 1.204909 1.172361 1.811709 1.294769 2.061736 2.315967 3.318724 2.720565 2.469561 2.218366 2.743712 2.570834 2.349032 2.632899 2.499375 2.914734 2.887803 2.917405 2.750497 2.532790 2.700162 2.612633 4.934337 4.991731 4.989480 57.407935 57.386237 105.854845 105.849659 105.846435 3.026202159975D+02 PT385.500S 2017-04-14T11:56:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O O C C H H H H -0.155434 -0.195879 -0.288729 -0.749957 0.256701 0.246056 0.255670 0.258660 0.372913 0.00000 -1.07280 -0.98359 -0.87210 -0.70948 -0.56257 -0.47920 -0.44712 -0.44229 -0.39530 -0.37955 -0.37459 -0.34957 -0.32494 -0.27217 -0.24082 -0.09915 -0.07563 0.06109 0.09060 0.10801 0.11828 0.15143 0.15939 0.22873 0.23533 0.24085 0.28846 0.33547 0.37349 0.45741 0.54433 0.55981 0.59264 0.60019 0.65412 0.65704 0.76334 0.77062 0.81463 0.86360 0.91948 0.93833 1.03039 1.08778 1.12208 1.42831 1.56177 1.62533 22.31649 22.57287 41.37122 41.40837 41.47042 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 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 -18.87381 -18.83507 -18.79878 -10.05966 -9.93750 -1.07280 -0.98359 -0.87210 -0.70948 -0.56257 -0.47920 -0.44712 -0.44229 -0.39530 -0.37955 -0.37459 -0.34957 -0.32494 -0.27217 -0.24082 -0.09915 -0.07563 0.06109 0.09060 0.10801 0.11828 0.15143 0.15939 0.22873 0.23533 0.24085 0.28846 0.33547 0.37349 0.45741 0.54433 0.55981 0.59264 0.60019 0.65412 0.65704 0.76334 0.77062 0.81463 0.86360 0.91948 0.93833 1.03039 1.08778 1.12208 1.42831 1.56177 1.62533 22.31649 22.57287 41.37122 41.40837 41.47042 0.58052 -0.00002 0.00001 -0.00001 0.00000 -0.09485 0.04175 0.07795 0.03060 -0.03356 0.01000 0.00001 -0.02710 0.02381 -0.00002 -0.03082 0.02841 -0.00001 0.00577 0.00001 -0.04023 0.00001 0.02793 -0.00615 -0.02412 0.01309 -0.00004 0.02531 -0.00001 -0.01295 0.02751 -0.00002 0.00597 -0.00222 -0.00125 0.00601 0.01810 -0.00225 0.00000 -0.00005 0.00106 -0.00014 -0.01732 0.00721 0.00877 0.00079 0.00968 0.00003 0.00647 -0.00501 0.08347 0.01038 0.12641 -0.00003 -0.00099 -0.17046 -1.67711 0.39162 0.45935 -0.00002 0.00002 -0.00002 0.00001 -0.12583 0.05552 0.10410 0.04107 -0.04485 0.01367 0.00001 -0.03641 0.03215 -0.00003 -0.04161 0.03820 -0.00002 0.00756 0.00001 -0.05418 0.00002 0.03769 -0.00801 -0.03226 0.01775 -0.00004 0.03419 -0.00001 -0.01683 0.03700 -0.00003 0.00504 -0.00447 -0.00099 0.01033 0.02422 -0.00194 -0.00001 -0.00005 0.00020 -0.00022 -0.02602 0.01181 0.01481 0.00103 0.01422 0.00005 0.01106 -0.00872 0.13545 0.01975 0.21313 0.00024 0.00015 0.18544 1.82784 -0.42763 0.00867 -0.00009 -0.00005 0.00044 -0.00007 0.36005 -0.16026 -0.31022 -0.12552 0.13291 -0.04672 -0.00003 0.11034 -0.10091 0.00010 0.13092 -0.11874 0.00005 -0.01621 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13283 0.85872 1.00091 0.90712 0.85697 1.15543 1.26267 0.17192 0.36342 0.42945 1.13255 0.85916 0.97673 0.86336 1.24833 1.06180 1.06268 0.42528 0.26096 0.38186 1.13279 0.85891 0.99495 0.93955 0.81531 1.10223 1.36470 0.27777 0.31728 0.52448 1.17416 0.81439 0.72903 0.71390 0.85351 0.94700 0.95109 0.13089 0.19784 0.21489 1.17469 0.81404 0.82208 0.20971 0.87963 0.81536 0.73283 0.03895 0.06481 0.14550 0.50323 0.23554 0.50045 0.23905 0.50046 0.23901 0.46447 0.15336 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O O C C H H H H -0.139451 -0.272718 -0.327968 -0.726694 0.302401 0.261232 0.260498 0.260527 0.382173 0.00000 -1.06618921e+00 8.47884535e-02 -1.85612301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7100 0.2155 -0.4718 2.7592 -26.2897 -32.4283 -30.0566 -4.6050 -1.6656 -2.5020 3.3018 -2.8367 -0.4651 -4.6050 -1.6656 -2.5020 -8.2698 -12.2713 -16.8602 -1.2938 -11.1532 -7.8649 -3.2610 -5.5431 -3.4372 -1.1560 -311.4412 -125.5483 -62.0520 -9.5816 -34.6767 0.6710 -19.9134 -27.9432 -21.0565 -71.3239 -64.1331 -31.6121 -10.3094 -10.7150 0.3643 0 -303.8634046 4.369E-9 4.705E-5 2.4548366,-2.1090387,-0.3457979,-3.4236908,-1.238357,-1.8601544 C01 [X(C2H4O3)] -1.0661892 0.0847885 -0.1856123 @ -0.000022485 -0.000044939 -0.000060859 -0.000003446 -0.000019065 -0.000045925 0.000003072 -0.000019662 0.000001254 -0.000100637 -0.000066340 -0.000092608 0.000071070 0.000051595 0.000104533 0.000012232 0.000017109 0.000030801 0.000042624 0.000018845 0.000028329 0.000025812 0.000044073 0.000027350 -0.000028242 0.000018383 0.000007125 72.0196 AuxInfo=1/0/N:4,5,2,3,1/CRV:2.3,3.1/rA:9OO1OCC3HHHH/rB:;s1;;s1s2s4;s4;s4;s4;s3;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000006585 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C2H4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 72.0196 0 1 AuxInfo=1/0/N:4,5,2,3,1/CRV:2.3,3.1/rA:9OO1OCC3HHHH/rB:;s1;;s1s2s4;s4;s4;s4;s3;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24347.inp" -scrdir="/scratch/" chk=000006585-Freq.chk nprocshared=8 mem=31GB #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 000006585 1 2 3 4 5 6 7 8 9 16 16 16 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 0.0000000 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| 0.000109 0.000050 0.001918 0.000825 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.128870e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 175.7270326495 58 136 58 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 72.0196 AuxInfo=1/0/N:4,5,2,3,1/CRV:2.3,3.1/rA:9OO1OCC3HHHH/rB:;s1;;s1s2s4;s4;s4;s4;s3;/rC:;;;;;;;;; 0.000000 2.319845 0.000000 1.511711 2.613125 0.000000 2.394899 2.493613 3.753870 0.000000 1.414495 1.254109 2.410057 1.504487 0.000000 2.414314 3.356447 3.919889 1.100127 2.163941 0.000000 3.136611 2.838541 4.394782 1.103594 2.139205 1.799871 0.000000 3.135205 2.838659 4.393230 1.103570 2.138956 1.799999 1.783506 0.000000 1.977927 1.930200 1.021889 3.724574 2.230758 4.166682 4.261730 4.260501 0.000000 C2H4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 72.0196 AuxInfo=1/0/N:4,5,2,3,1/CRV:2.3,3.1/rA:9OO1OCC3HHHH/rB:;s1;;s1s2s4;s4;s4;s4;s3;/rC:;;;;;;;;; 10.1351418 4.0303817 2.9373863 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= 741 NPrTT= 3858 LenC2= 731 LenP2D= 2953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 6.64D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -303.724205041708 -303.572118124715 0.152086916994 -303.775022527359 -0.202904402644 -303.858824691414 -0.083802164055 -303.861455797889 -0.002631106475 -303.863343482298 -0.001887684410 -303.863376891437 -0.000033409138 -303.863379957389 -0.000003065952 -303.863407240490 -0.000027283101 -303.863407226530 0.000000013960 -303.863407249355 -0.000000022825 -303.863407252230 -0.000000002875 -303.863407254815 -0.000000002585 -303.863407254870 -0.000000000055 -303.863407254887 -0.000000000017 -303.863407254885 0.000000000001 -303.863407255 16 3.026202267489e+02 -1.066128200831e+03 2.839175341776e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371876. IVT= 29568 IEndB= 29568 NGot= 4160749568 MDV= 4159255385 LenX= 4159255385 LenY= 4159251580 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= 1711 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 4160749416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2343429. 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.53D-15 3.33D-09 XBig12= 7.01D+01 4.53D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.53D-15 3.33D-09 XBig12= 6.22D+01 2.50D+00. 27 vectors produced by pass 2 Test12= 2.53D-15 3.33D-09 XBig12= 3.14D-01 1.06D-01. 27 vectors produced by pass 3 Test12= 2.53D-15 3.33D-09 XBig12= 7.60D-05 2.37D-03. 18 vectors produced by pass 4 Test12= 2.53D-15 3.33D-09 XBig12= 1.18D-08 2.48D-05. 2 vectors produced by pass 5 Test12= 2.53D-15 3.33D-09 XBig12= 2.22D-12 2.43D-07. 1 vectors produced by pass 6 Test12= 2.53D-15 3.33D-09 XBig12= 2.79D-16 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 129 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 34.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 48.750 -0.725 35.295 -0.003 0.002 19.811 84.308 2.219 80.508 -0.009 0.009 28.074 (Enter /mnt/data/applications/G09/g09/l716.exe) PT56S 2017-04-14T11:56:58.000+02:00 -18.87380 -18.83506 -18.79879 -10.05965 -9.93750 -1.07279 -0.98359 -0.87209 -0.70948 -0.56257 -0.47920 -0.44712 -0.44229 -0.39530 -0.37955 -0.37459 -0.34957 -0.32494 -0.27217 -0.24082 -0.09914 -0.07563 0.06109 0.09060 0.10801 0.11827 0.15142 0.15938 0.22872 0.23533 0.24085 0.28846 0.33542 0.37344 0.45740 0.54434 0.55980 0.59265 0.60020 0.65413 0.65705 0.76334 0.77063 0.81462 0.86359 0.91948 0.93835 1.03038 1.08779 1.12208 1.42827 1.56177 1.62533 22.31649 22.57286 41.37122 41.40837 41.47042 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O O C C H H H H -0.139443 -0.272694 -0.327962 -0.726725 0.302363 0.261234 0.260509 0.260533 0.382185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O O O C C -0.139443 -0.272694 0.054223 0.055550 0.302363 0.00000 1.08200808e+00 -8.80184180e-02 3.96135997e-04 4.87499423e+01 -7.24569244e-01 3.52950248e+01 -2.94108538e-03 2.18828582e-03 1.98109042e+01 -9.1974 -7.4192 -0.0011 -0.0006 0.0003 5.2441 91.6631 210.7617 277.0495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.6598 210.7611 277.0488 395.9804 435.1440 586.0439 616.2836 809.4439 869.5139 988.2306 1038.9002 1176.9863 1379.7263 1391.9948 1450.9732 1454.4523 1653.5451 3010.1286 3102.4583 3135.0773 3148.2287 1.1134 4.9601 4.5199 4.0618 1.1943 2.6455 5.0603 5.9980 10.0849 2.1646 1.5594 3.3981 1.1798 1.2089 1.0446 1.0665 8.1466 1.0359 1.0981 1.1010 1.0655 0.0055 0.1298 0.2044 0.3752 0.1332 0.5353 1.1324 2.3154 4.4924 1.2455 0.9917 2.7735 1.3232 1.3801 1.2957 1.3293 13.1238 5.5299 6.2274 6.3760 6.2223 0.7008 0.1153 18.3218 8.6412 118.0725 40.3809 6.9707 46.6207 3.2271 5.9610 13.8116 145.5976 55.7333 92.7298 20.5348 18.0252 158.0790 0.3242 3.1572 3.3210 19.2552 8 8 8 6 6 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.50 0.23 0.44 0.35 -0.23 -0.44 0.35 0.00 0.00 0.01 0.00 0.00 0.37 0.00 0.00 0.04 0.00 0.00 -0.29 0.00 0.00 -0.20 0.00 0.00 0.12 0.00 0.00 -0.62 -0.14 0.35 -0.16 0.14 -0.35 -0.16 0.00 0.00 -0.07 0.07 0.13 0.00 0.16 0.21 0.00 -0.09 -0.29 0.00 -0.12 -0.16 0.00 0.02 0.18 0.00 -0.47 -0.15 0.00 -0.02 -0.34 -0.01 -0.02 -0.34 0.01 -0.47 -0.23 0.00 -0.14 -0.02 0.00 0.29 -0.03 0.00 -0.24 -0.06 0.00 0.12 0.16 0.00 -0.01 -0.09 0.00 0.56 0.15 0.00 -0.02 0.41 0.01 -0.01 0.41 -0.01 -0.33 -0.06 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 -0.09 -0.11 0.06 -0.06 0.11 -0.06 -0.06 0.00 0.00 -0.97 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.09 0.00 0.00 0.00 0.00 0.03 0.87 0.00 0.16 0.09 -0.28 0.16 0.09 0.28 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.15 -0.99 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 9 8 8 8 6 6 1 1 1 1 15.99491 15.99491 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 76.01604 178.06768 447.78418 614.40378 0.99827 -0.05877 1.0E-5 0.05877 0.99827 0.0 -1.0E-5 0.0 1.0 asymmetric 1 0.48641 0.19343 0.14097 10.13514 4.03038 2.93739 162827.2 131.88 303.24 398.61 569.73 626.07 843.19 886.69 1164.61 1251.04 1421.84 1494.74 1693.42 1985.12 2002.77 2087.62 2092.63 2379.08 4330.90 4463.74 4510.67 4529.59 0.062018 0.067759 0.068703 0.033125 -303.801390 -303.795648 -303.794704 -303.830283 42.519 18.957 74.881 0.000 0.000 0.000 0.889 2.981 38.901 0.889 2.981 25.397 40.742 12.995 10.583 1 0.602 1.955 3.624 2 0.643 1.824 2.037 3 0.678 1.716 1.552 4 0.763 1.479 0.978 5 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