Gaussian 09 GINC-KIMIK2020 CBGUSER 000070728 EM64L-G09RevD.01 6-Jun-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 166.94699999999995 0 1 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:9ClClOO1O1C3C3C3C3/rB:;;;;s1;s2s6;s3s4s6;s3s5s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25299.inp" -scrdir="/scratch/" chk=000070728.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 000070728 1 2 3 4 5 6 7 8 9 35 35 16 16 16 12 12 12 12 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 3 3 0 0 0 0 0 0 0 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 R9 1 2 3 3 4 5 6 6 7 6 7 8 9 8 9 7 8 9 1.6892 1.6891 1.3604 1.3604 1.2173 1.2173 1.3229 1.4586 1.4586 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 8 1 1 7 2 2 6 3 3 4 3 3 5 3 6 6 6 7 7 7 8 8 8 9 9 9 9 7 8 8 6 9 9 4 6 6 5 7 7 110.3431 129.1915 122.6195 108.189 129.194 122.6219 108.1841 126.3482 106.6406 127.0112 126.333 106.6433 127.0236 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|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 9 9 8 8 1 1 8 8 1 1 7 7 2 2 6 6 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 7 7 7 7 8 8 8 8 9 9 9 9 4 6 5 7 2 9 2 9 3 4 3 4 3 5 3 5 179.9926 0.0069 -179.9694 -0.0086 0.0421 -179.9801 -179.9806 -0.0028 179.9768 -0.0088 -0.0023 -179.9879 179.9866 -0.0529 0.007 179.9675 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 48 100 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= 1953 NPrTT= 9778 LenC2= 1772 LenP2D= 6253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.88D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01528 0.01566 0.01793 0.02087 0.02266 0.02571 0.18004 0.25000 0.25000 0.25000 0.25058 0.25143 0.27579 0.35013 0.37234 0.39206 0.39851 0.51376 0.60588 0.96074 0.96611 RFO step: Lambda=-2.97138814D-05 EMin= 1.52797981D-02 1 2 3 0.00278204 0.00000395 0.00000000 0.00000372 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.33138 3.33139 2.73834 2.73836 2.32540 2.32540 2.57990 2.84246 2.84246 1.89170 2.25400 2.12476 1.90443 2.25400 2.12476 1.90443 2.14216 1.86211 2.27891 2.14217 1.86211 2.27891 -3.14151 0.00002 3.14151 -0.00005 -0.00019 3.14148 3.14146 -0.00006 -3.14151 0.00000 0.00003 3.14154 -3.14146 0.00017 0.00007 -3.14149 -0.00117 -0.00117 0.00097 0.00096 -0.00155 -0.00155 -0.00142 -0.00183 -0.00183 -0.00080 -0.00053 -0.00001 0.00054 -0.00053 -0.00001 0.00054 0.00015 -0.00014 -0.00001 0.00015 -0.00014 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00246 0.00247 0.00606 0.00606 -0.00108 -0.00108 -0.00156 -0.00217 -0.00217 -0.00180 -0.00098 -0.00086 0.00185 -0.00098 -0.00086 0.00185 -0.00107 -0.00095 0.00201 -0.00106 -0.00095 0.00201 0.00002 0.00000 -0.00002 -0.00003 -0.00005 -0.00004 -0.00004 -0.00004 0.00003 0.00000 0.00002 0.00000 0.00004 0.00004 0.00004 0.00003 -0.00411 -0.00411 -0.00032 -0.00033 -0.00095 -0.00094 -0.00133 -0.00365 -0.00365 -0.00118 -0.00126 0.00101 0.00025 -0.00125 0.00101 0.00024 0.00055 0.00034 -0.00090 0.00054 0.00035 -0.00089 -0.00019 0.00007 -0.00002 0.00001 0.00014 0.00013 0.00014 0.00012 -0.00012 0.00016 -0.00012 0.00016 -0.00010 -0.00007 -0.00008 -0.00005 -0.00164 -0.00164 0.00574 0.00573 -0.00203 -0.00203 -0.00288 -0.00582 -0.00582 -0.00298 -0.00224 0.00014 0.00209 -0.00224 0.00015 0.00209 -0.00051 -0.00060 0.00112 -0.00052 -0.00060 0.00112 -0.00017 0.00007 -0.00004 -0.00002 0.00009 0.00008 0.00010 0.00009 -0.00010 0.00016 -0.00010 0.00016 -0.00005 -0.00003 -0.00004 -0.00002 3.32974 3.32975 2.74408 2.74409 2.32337 2.32337 2.57701 2.83664 2.83663 1.88872 2.25176 2.12491 1.90652 2.25176 2.12491 1.90652 2.14165 1.86151 2.28003 2.14165 1.86151 2.28003 3.14151 0.00009 3.14147 -0.00007 -0.00010 3.14156 3.14156 0.00003 3.14157 0.00016 -0.00007 -3.14148 -3.14151 0.00014 0.00002 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001831 0.000725 0.008265 0.002783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.641816e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 3 4 5 6 6 7 6 7 8 9 8 9 7 8 9 1.7629 1.7629 1.4491 1.4491 1.2305 1.2305 1.3652 1.5042 1.5042 -DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = -0.0015|-DE/DX = -0.0015|-DE/DX = -0.0014|-DE/DX = -0.0018|-DE/DX = -0.0018 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 8 1 1 7 2 2 6 3 3 4 3 3 5 3 6 6 6 7 7 7 8 8 8 9 9 9 9 7 8 8 6 9 9 4 6 6 5 7 7 108.3865 129.1444 121.74 109.1156 129.1445 121.7397 109.1159 122.7367 106.6912 130.5721 122.7372 106.6909 130.572 -DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 9 9 8 8 1 1 8 8 1 1 7 7 2 2 6 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 7 7 7 7 8 8 8 8 9 9 9 4 6 5 7 2 9 2 9 3 4 3 4 3 5 3 180.005 0.0009 179.9955 -0.0028 -0.0109 179.9935 179.9924 -0.0033 180.0045 0.0 0.0015 -180.003 -179.9922 0.0097 0.0038 -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|-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 0 166.94699999999995 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:9ClClOO1O1C3C3C3C3/rB:;;;;s1;s2s6;s3s4s6;s3s5s7;/rC:;;;;;;;;; 0.000000 3.457700 0.000000 3.878464 3.878421 0.000000 3.134495 5.051215 2.301149 0.000000 5.051341 3.134714 2.301002 4.537600 0.000000 1.689157 2.725272 2.261567 2.397262 3.427820 0.000000 2.725334 1.689059 2.261612 3.427823 2.397389 1.322900 0.000000 2.763531 3.919090 1.360390 1.217253 3.408188 1.458615 2.254391 0.000000 3.919117 2.763473 1.360397 3.408257 1.217253 2.254321 1.458614 2.233400 0.000000 1.5071657 1.2203291 0.6743324 -10.09131 -10.09128 -10.02692 -10.02623 -9.25300 -9.25298 -7.07890 -7.07889 -7.06515 -7.06514 -7.06338 -7.06336 -1.13261 -1.04429 -1.01753 -0.90978 -0.86365 -0.78198 -0.69804 -0.61468 -0.58839 -0.51360 -0.50040 -0.46721 -0.44212 -0.42458 -0.42150 -0.40590 -0.39757 -0.35515 -0.33421 -0.33024 -0.32943 -0.29542 -0.28210 -0.27908 -0.17442 -0.04623 -0.04588 -0.01532 0.00445 0.06648 0.12740 0.15491 0.18482 0.19993 0.22107 0.22309 0.24162 0.28636 0.28750 0.32026 0.32089 0.35486 0.36232 0.39814 0.39820 0.40472 0.45347 0.49239 0.52017 0.55601 0.60092 0.62100 0.65229 0.66017 0.66528 0.66822 0.68128 0.72846 0.76203 0.76594 0.76890 0.78839 0.79865 0.84240 0.91180 0.91272 1.07482 1.09727 1.15031 1.56550 1.65758 1.66836 5.80450 5.80731 5.82792 5.83035 5.85453 5.87141 8.79719 8.89396 22.18581 22.40658 22.43373 22.66006 41.43678 41.48499 41.49103 217.71402 217.82748 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.77265 -100.77264 -18.87373 -18.82351 -18.82351 -10.09131 -10.09128 -10.02692 -10.02623 -9.25300 -9.25298 -7.07890 -7.07889 -7.06515 -7.06514 -7.06338 -7.06336 -1.13261 -1.04429 -1.01753 -0.90978 -0.86365 -0.78198 -0.69804 -0.61468 -0.58839 -0.51360 -0.50040 -0.46721 -0.44212 -0.42458 -0.42150 -0.40590 -0.39757 -0.35515 -0.33421 -0.33024 -0.32943 -0.29542 -0.28210 -0.27908 -0.17442 -0.04623 -0.04588 -0.01532 0.00445 0.06648 0.12740 0.15491 0.18482 0.19993 0.22107 0.22309 0.24162 0.28636 0.28750 0.32026 0.32089 0.35486 0.36232 0.39814 0.39820 0.40472 0.45347 0.49239 0.52017 0.55601 0.60092 0.62100 0.65229 0.66017 0.66528 0.66822 0.68128 0.72846 0.76203 0.76594 0.76890 0.78839 0.79865 0.84240 0.91180 0.91272 1.07482 1.09727 1.15031 1.56550 1.65758 1.66836 5.80450 5.80731 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0.00830 -0.00379 -0.97013 -0.07522 0.51430 -2.33005 0.05262 2.47979 3.21707 0.43288 0.29612 -0.33165 -1.13046 -0.08242 -0.00002 0.09548 0.00002 0.06280 -0.02998 -0.07794 0.09091 0.05864 0.06068 0.28615 -0.17759 0.04814 -0.04261 0.00314 0.09312 0.01786 0.01202 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00093 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.06060 0.00000 0.00003 -0.00003 0.00018 -0.08187 -0.04529 -0.00002 0.04901 -0.00003 -0.03679 0.00016 0.00001 0.00270 0.00000 -0.09410 0.34848 -0.00529 0.36182 0.00011 -0.00054 0.00021 -0.00040 0.00062 0.72047 0.00012 0.00004 0.00016 -0.92489 0.92601 0.00007 -0.00044 0.00060 0.00066 -1.31467 0.00027 0.00203 0.00009 -0.00046 -0.00025 -0.00009 0.02823 0.00013 -0.03186 -0.00047 -0.17320 0.00178 0.00014 0.00029 1.24966 -1.10137 0.01640 -0.00199 0.00357 0.00033 -0.00064 0.00029 -0.00023 0.00065 -0.00069 0.00080 -0.00106 -0.00025 0.05608 0.00001 -0.06547 0.00008 0.00001 -0.00001 0.00013 0.00021 -0.00003 0.00006 -0.00003 0.00001 0.00006 0.00007 0.00013 0.00003 0.00004 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74384 1.22399 0.97508 1.00859 1.10607 0.90189 1.79559 1.79080 1.80161 0.22690 0.22737 0.22704 0.84425 0.78222 0.91276 0.73144 0.64920 0.90870 0.74384 1.22399 0.97508 1.00859 1.10607 0.90188 1.79560 1.79079 1.80161 0.22690 0.22737 0.22704 0.84434 0.78217 0.91276 0.73152 0.64905 0.90868 1.13228 0.85929 0.95955 0.83621 1.00803 1.22869 1.24443 0.07496 0.34582 0.44439 1.13256 0.85906 0.98775 0.84164 1.08939 1.31263 0.96747 0.20911 0.39842 0.32821 1.13256 0.85906 0.98775 0.84163 1.08942 1.31260 0.96747 0.20911 0.39841 0.32820 1.17423 0.81395 0.75275 0.57920 0.92476 0.87892 0.85448 -0.06567 0.05362 0.23931 1.17423 0.81395 0.75275 0.57913 0.92482 0.87891 0.85451 -0.06563 0.05362 0.23931 1.17443 0.81402 0.80662 0.13146 0.85815 0.89132 0.77515 0.04306 0.10900 0.14086 1.17443 0.81402 0.80663 0.13147 0.85815 0.89130 0.77515 0.04305 0.10901 0.14087 0.0000 -3.0410 0.0010 3.0410 -73.1219 -66.0321 -60.3106 0.0004 -0.0029 0.0012 -6.6337 0.4561 6.1776 0.0004 -0.0029 0.0012 -0.0054 63.6225 0.0021 -0.0053 5.9905 0.0052 -0.0040 28.8728 0.0014 -0.0002 -1017.1631 -835.7526 -57.7852 -0.0037 -0.0007 0.0093 -0.0021 0.0197 -0.0047 -294.5052 -162.3746 -149.2868 0.0047 -0.0059 0.0021 0 0 0 0 0 0 0 0 0 166.94699999999995 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:9ClClOO1O1C3C3C3C3/rB:;;;;s1;s2s6;s3s4s6;s3s5s7;/rC:;;;;;;;;; 0.000000 3.590972 0.000000 4.055359 4.055364 0.000000 3.280849 5.237306 2.354279 0.000000 5.237300 3.280839 2.354293 4.640917 0.000000 1.762891 2.830243 2.369463 2.486864 3.538413 0.000000 2.830240 1.762895 2.369465 3.538413 2.486860 1.365222 0.000000 2.856609 4.074355 1.449068 1.230549 3.524510 1.504165 2.339081 0.000000 4.074353 2.856605 1.449079 3.524511 1.230547 2.339083 1.504163 2.350382 0.000000 1.3794898 1.1432828 0.6251641 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= 103 103 103 103 103 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 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= 1953 NPrTT= 9778 LenC2= 1768 LenP2D= 6167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.16D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 102 102 102 102 102 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1297.33889056844 -1297.10856801402 0.230322554418 -1297.47600043439 -0.367432420372 -1297.53080494866 -0.054804514271 -1297.54904785989 -0.018242911230 -1297.55361124444 -0.004563384544 -1297.55432279543 -0.000711550995 -1297.55432782994 -0.000005034512 -1297.55438960131 -0.000061771364 -1297.55438952963 0.000000071682 -1297.55438937785 0.000000151772 -1297.55438975580 -0.000000377947 -1297.55438976353 -0.000000007729 -1297.55438976467 -0.000000001139 -1297.55438976472 -0.000000000052 -1297.55438976471 0.000000000011 -1297.55438976473 -0.000000000023 -1297.55438976 17 1.294493169187e+03 -4.233390472398e+03 1.060149604441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064116. IVT= 53548 IEndB= 53548 NGot= 939524096 MDV= 923387593 LenX= 923387593 LenY= 923375916 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.35967021e-06 -1.19641093e+00 3.85632802e-04 1 2 3 4 5 6 7 8 9 17 17 8 8 8 6 6 6 6 0.025247520 -0.029317971 0.000001115 -0.025279550 -0.029369503 -0.000008122 0.000015753 0.073447707 0.000024669 0.025679608 0.018695511 0.000008692 -0.025690996 0.018653413 0.000018931 0.015708712 -0.003777973 -0.000011345 -0.015677344 -0.003724715 0.000049688 0.030195143 -0.022321337 -0.000019414 -0.030198846 -0.022285131 -0.000064213 0.073447707 0.022566277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1297.57456483406 -1297.57455835866 0.000006475392 -1297.57450738934 0.000050969325 -1297.57477255789 -0.000265168552 -1297.57479468481 -0.000022126916 -1297.57479511307 -0.000000428267 -1297.57479515166 -0.000000038583 -1297.57479515173 -0.000000000069 -1297.57479515173 0.000000000000 -1297.57479515176 -0.000000000038 -1297.57479515 10 1.293485899883e+03 -4.190156316054e+03 1.039270541998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17064116. IVT= 53548 IEndB= 53548 NGot= 939524096 MDV= 923387593 LenX= 923387593 LenY= 923375916 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00061 -0.00056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.06932 0.00001 0.00000 0.00000 0.08284 -0.00007 -0.05260 -0.04006 0.00000 0.00000 -0.01150 0.00000 0.00207 0.00000 -0.09426 -0.00009 0.31676 -0.00005 0.32843 0.00004 -0.00006 0.00002 -0.00002 -0.00017 0.67798 0.00003 0.00002 0.00012 0.86318 0.92619 -0.00003 0.00000 0.00012 0.00006 1.23576 0.00524 -0.00006 -0.00008 0.00005 0.00003 0.00738 0.00000 -0.00610 0.13702 0.00027 0.00001 -0.00009 -0.00025 -0.00343 -1.02609 -1.18689 0.00063 0.00015 -0.00019 -0.00008 0.00006 -0.00015 0.00002 -0.00005 -0.00003 -0.00011 0.00006 0.04935 0.00001 0.05996 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74387 1.22396 0.97544 1.00881 1.10750 0.91274 1.79483 1.78989 1.80186 0.22723 0.22776 0.22723 0.83078 0.76602 0.91336 0.75153 0.67327 0.92225 0.74387 1.22396 0.97544 1.00881 1.10750 0.91274 1.79484 1.78988 1.80186 0.22723 0.22776 0.22723 0.83084 0.76595 0.91336 0.75162 0.67318 0.92225 1.13255 0.85906 0.97121 0.88732 0.97227 1.16625 1.24121 0.14651 0.36141 0.46723 1.13261 0.85901 0.99194 0.84643 1.09274 1.28639 0.97247 0.22027 0.38469 0.33319 1.13261 0.85901 0.99194 0.84643 1.09270 1.28642 0.97247 0.22024 0.38472 0.33319 1.17442 0.81401 0.74916 0.62979 0.89380 0.83798 0.83292 -0.08036 0.03555 0.24398 1.17442 0.81401 0.74916 0.62979 0.89382 0.83795 0.83292 -0.08034 0.03553 0.24398 1.17461 0.81403 0.80575 0.21428 0.83684 0.86462 0.74766 0.04061 0.09894 0.15087 1.17461 0.81403 0.80575 0.21429 0.83686 0.86459 0.74766 0.04060 0.09895 0.15087 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl O O O C C C C 0.101681 0.101678 -0.204995 -0.119732 -0.119728 -0.131251 -0.131247 0.251798 0.251797 0.00000 1.24978518e-04 -1.29739644e+00 -5.55311950e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -3.2977 -0.0001 3.2977 -72.2578 -66.8431 -61.0661 -0.0007 0.0005 -0.0001 -5.5354 -0.1208 5.6562 -0.0007 0.0005 -0.0001 -0.0022 65.0336 0.0003 -0.0055 6.4392 -0.0012 -0.0031 30.1440 0.0000 -0.0006 -1075.0883 -907.9115 -59.1203 -0.0150 -0.0117 -0.0046 -0.0008 -0.0164 -0.0009 -313.8314 -172.7354 -162.4231 -0.0015 -0.0014 -0.0013 0 -1297.5747952 9.175E-9 9.577E-4 -4.1154584,-0.0897868,4.2052453,-0.000504,0.0003523,-0.0000653 C01 [X(C4Cl2O3)] 0.000125 -1.2973964 -0.0000555 @ -0.000859458 0.000805947 -0.000002793 0.000859973 0.000806733 0.000003896 -0.000003603 0.001431604 -0.000000710 -0.001415286 -0.000629443 -0.000003910 0.001415444 -0.000627128 -0.000001757 -0.000183967 0.001001990 0.000001214 0.000182941 0.001000846 -0.000005541 0.001716904 -0.001894823 0.000009985 -0.001712946 -0.001895726 -0.000000384 166.94699999999995 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:9ClClOO1O1C3C3C3C3/rB:;;;;s1;s2s6;s3s4s6;s3s5s7;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000070728 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C4Cl2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 166.94699999999995 0 1 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:9ClClOO1O1C3C3C3C3/rB:;;;;s1;s2s6;s3s4s6;s3s5s7;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13022.inp" -scrdir="/scratch/" chk=000070728-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 000070728 1 2 3 4 5 6 7 8 9 35 35 16 16 16 12 12 12 12 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 3 3 0 0 0 0 0 0 0 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| 0.001895 0.000958 0.012814 0.004505 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.420115e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.8250990374 106 240 106 41 41 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 0 166.94699999999995 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:9ClClOO1O1C3C3C3C3/rB:;;;;s1;s2s6;s3s4s6;s3s5s7;/rC:;;;;;;;;; 0.000000 3.590972 0.000000 4.055359 4.055364 0.000000 3.280849 5.237305 2.354278 0.000000 5.237300 3.280838 2.354294 4.640917 0.000000 1.762892 2.830243 2.369463 2.486865 3.538412 0.000000 2.830239 1.762894 2.369465 3.538414 2.486860 1.365222 0.000000 2.856608 4.074354 1.449068 1.230549 3.524511 1.504165 2.339081 0.000000 4.074352 2.856604 1.449080 3.524511 1.230548 2.339082 1.504163 2.350382 0.000000 C4Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 166.94699999999995 AuxInfo=1/0/N:6,7,8,9,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,7.1,8.1/rA:9ClClOO1O1C3C3C3C3/rB:;;;;s1;s2s6;s3s4s6;s3s5s7;/rC:;;;;;;;;; 1.3794900 1.1432829 0.6251642 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= 1953 NPrTT= 9778 LenC2= 1768 LenP2D= 6167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.16D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 102 102 102 102 102 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1297.35269167075 -1296.61973065795 0.732961012809 -1297.11808350197 -0.498352844022 -1297.56301465348 -0.444931151509 -1297.56162694623 0.001387707252 -1297.54755376274 0.014073183484 -1297.57393577598 -0.026382013236 -1297.57458335908 -0.000647583103 -1297.57462944461 -0.000046085529 -1297.57462987060 -0.000000425988 -1297.57479500694 -0.000165136344 -1297.57479514192 -0.000000134979 -1297.57479500497 0.000000136949 -1297.57479515438 -0.000000149412 -1297.57479515461 -0.000000000233 -1297.57479515492 -0.000000000305 -1297.57479515495 -0.000000000030 -1297.57479515495 -0.000000000004 -1297.57479515 18 1.293485902742e+03 -4.190156358662e+03 1.039270561728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17064284. IVT= 53716 IEndB= 53716 NGot= 402653184 MDV= 386516513 LenX= 386516513 LenY= 386504836 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= 5671 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= 402652984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17022254. 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= 5671 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= 8.88D-15 3.33D-09 XBig12= 5.13D+02 1.66D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 8.88D-15 3.33D-09 XBig12= 2.00D+02 4.47D+00. 27 vectors produced by pass 2 Test12= 8.88D-15 3.33D-09 XBig12= 1.28D+00 4.57D-01. 27 vectors produced by pass 3 Test12= 8.88D-15 3.33D-09 XBig12= 7.48D-03 1.90D-02. 27 vectors produced by pass 4 Test12= 8.88D-15 3.33D-09 XBig12= 1.97D-06 3.58D-04. 14 vectors produced by pass 5 Test12= 8.88D-15 3.33D-09 XBig12= 5.39D-10 4.12D-06. 2 vectors produced by pass 6 Test12= 8.88D-15 3.33D-09 XBig12= 1.42D-13 6.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 151 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.753 0.000 76.666 0.002 0.000 26.529 325.049 -0.001 141.357 0.004 0.001 36.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT155.500S Fri Jun 9 02:16:18 2017 -100.77591 -100.77591 -18.86598 -18.83260 -18.83259 -10.09707 -10.09704 -10.04571 -10.04525 -9.25437 -9.25433 -7.08087 -7.08087 -7.06651 -7.06651 -7.06498 -7.06498 -1.08185 -1.03868 -0.99973 -0.88706 -0.84742 -0.77241 -0.67136 -0.59133 -0.57948 -0.49404 -0.48486 -0.46268 -0.44383 -0.42781 -0.41646 -0.39281 -0.39170 -0.35156 -0.33698 -0.33028 -0.32396 -0.30115 -0.28663 -0.28397 -0.18190 -0.08477 -0.06646 -0.04436 -0.03235 0.02830 0.09916 0.13106 0.13930 0.19401 0.20651 0.22594 0.24060 0.27811 0.28746 0.29069 0.31893 0.33831 0.36229 0.39097 0.39377 0.39419 0.44055 0.46786 0.48203 0.55914 0.60131 0.63195 0.64717 0.65910 0.66099 0.66555 0.66768 0.73321 0.74619 0.75090 0.75291 0.76668 0.78262 0.84412 0.88147 0.90075 1.06809 1.09561 1.15391 1.55014 1.65184 1.65609 5.80196 5.80790 5.82301 5.82847 5.84575 5.85976 8.73641 8.86242 22.17063 22.39862 22.40809 22.61190 41.43003 41.47496 41.47916 217.63731 217.78578 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl Cl O O O C C C C 0.101680 0.101678 -0.204995 -0.119732 -0.119728 -0.131251 -0.131246 0.251798 0.251797 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl O O O C C C C 0.101680 0.101678 -0.204995 -0.119732 -0.119728 -0.131251 -0.131246 0.251798 0.251797 0.00000 -2.36760954e-05 -1.29739593e+00 -5.59591824e-05 1.10752986e+02 -1.77001182e-04 7.66655150e+01 2.26523697e-03 2.89501462e-04 2.65287392e+01 -0.0040 -0.0036 -0.0029 13.5723 15.6705 18.1486 89.8170 150.9213 160.5159 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 89.8153 150.9213 160.5079 220.9225 239.0456 324.8194 382.9150 437.4019 487.0441 593.3359 644.8543 678.9475 718.2444 775.2848 831.7263 931.7125 1123.8910 1127.6410 1594.4934 1692.1877 1749.2003 20.9620 30.0413 15.5587 19.5861 13.6416 18.7111 20.9473 12.4034 18.2344 14.5104 13.2792 12.5023 12.1729 14.2624 13.5080 13.6160 12.1998 12.4614 12.0369 13.1954 13.0572 0.0996 0.4032 0.2362 0.5632 0.4593 1.1631 1.8096 1.3981 2.5485 3.0098 3.2534 3.3956 3.6999 5.0508 5.5056 6.9641 9.0793 9.3359 18.0306 22.2622 23.5384 0.0000 0.0319 2.6356 2.1096 1.2950 1.3699 0.0624 0.0000 13.7452 0.6419 5.2070 27.9252 0.0000 164.3214 1.4254 87.6978 105.9509 90.8508 108.3718 493.9106 71.2195 17 17 8 8 8 6 6 6 6 0.00 0.00 0.37 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 0.57 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.18 0.00 0.00 0.18 0.57 0.25 0.00 -0.57 0.25 0.00 0.00 -0.14 0.00 -0.02 -0.21 0.00 0.02 -0.21 0.00 0.01 -0.19 0.00 -0.01 -0.19 0.00 -0.04 -0.15 0.00 0.04 -0.15 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.63 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 0.12 0.00 0.00 0.12 -0.07 -0.33 0.00 -0.07 0.33 0.00 -0.10 0.00 0.00 -0.07 0.53 0.00 -0.07 -0.53 0.00 0.25 0.01 0.00 0.25 -0.01 0.00 0.10 0.14 0.00 0.10 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.43 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 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