Gaussian 09 GINC-KIMIK2032 CBGUSER 000004116 EM64L-G09RevD.01 11-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 160.93430639999997 0 1 AuxInfo=1/0/N:8,7,6,1,2,3,4,5/E:(4,5)(6,7)/rA:12ClClFFOCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11891.inp" -scrdir="/scratch/" chk=000004116.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 000004116 1 2 3 4 5 6 7 8 9 10 11 12 35 35 19 19 16 12 12 12 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 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 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 R10 R11 1 2 3 4 5 5 6 7 8 8 8 7 7 6 6 6 8 7 9 10 11 12 1.7826 1.7814 1.3551 1.3572 1.4244 1.4207 1.5196 1.0938 1.094 1.0934 1.094 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 6 3 3 3 4 4 5 1 1 1 2 2 6 5 5 5 10 10 11 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 4 5 7 5 7 7 2 6 9 6 9 9 10 11 12 11 12 12 112.6513 107.6071 109.4285 110.9289 108.3358 109.8302 110.6245 109.3312 110.9785 107.3538 110.5905 107.7391 110.7348 110.6902 108.2707 110.6469 108.4898 110.1892 108.4775 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 8 8 8 6 6 6 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 7 7 7 7 7 7 7 7 7 3 4 7 10 11 12 1 2 9 1 2 9 1 2 9 -57.4903 59.5619 179.9984 -61.0866 -179.8823 61.3623 -62.3655 59.153 178.5091 178.8064 -59.6752 59.681 59.2657 -179.2158 -59.8597 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 55 100 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 12 12 12 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= 2080 NPrTT= 10048 LenC2= 1934 LenP2D= 6543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.51D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.01141 0.01359 0.05961 0.07135 0.07800 0.07998 0.10467 0.10915 0.14074 0.15819 0.16076 0.16265 0.18055 0.20849 0.22723 0.23655 0.25288 0.25644 0.27406 0.29064 0.29495 0.33756 0.34358 0.34387 0.34564 0.35071 0.43815 0.48837 0.52354 RFO step: Lambda=-4.07593971D-07. 1 2 3 0.00201938 0.00000298 0.00000000 0.00000265 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3.50146 3.49331 2.71791 2.74783 2.60193 2.81789 2.91138 2.07140 2.08270 2.07436 2.08173 2.03313 1.80984 1.95990 1.94996 1.93451 1.89182 1.91470 1.93678 1.92818 1.87162 1.93505 1.87328 1.91701 1.91656 1.81989 1.91441 1.93657 1.93691 1.93608 -0.93996 1.07520 -3.11941 -1.04215 -3.11807 1.09083 -1.12154 1.03306 3.10048 -3.10505 -0.95045 1.11697 1.06363 -3.06495 -0.99753 0.00022 0.00005 -0.00006 0.00019 0.00008 -0.00010 0.00013 0.00001 0.00005 0.00003 0.00004 0.00002 -0.00001 0.00000 0.00011 0.00008 -0.00009 -0.00009 0.00003 0.00001 0.00002 -0.00005 0.00005 -0.00005 0.00006 -0.00001 0.00003 -0.00002 -0.00004 -0.00001 0.00001 0.00005 -0.00007 0.00004 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00044 -0.00073 -0.00035 0.00012 0.00049 -0.00051 0.00043 0.00005 0.00013 0.00017 0.00013 -0.00008 0.00023 -0.00015 0.00040 0.00015 -0.00057 -0.00007 0.00038 -0.00015 -0.00015 -0.00013 0.00067 -0.00061 0.00041 0.00032 0.00033 -0.00034 -0.00034 -0.00031 -0.00028 0.00001 -0.00064 0.00192 0.00194 0.00197 -0.00260 -0.00232 -0.00196 -0.00277 -0.00248 -0.00212 -0.00256 -0.00228 -0.00192 0.00067 -0.00002 0.00002 0.00063 -0.00039 0.00000 0.00008 0.00000 0.00003 -0.00008 0.00001 0.00020 -0.00018 0.00030 0.00032 -0.00004 -0.00061 0.00016 -0.00014 0.00014 -0.00002 0.00000 0.00000 0.00002 0.00013 -0.00025 -0.00010 0.00008 0.00000 0.00013 0.00015 0.00007 -0.00061 0.00283 0.00282 0.00285 -0.00010 -0.00019 -0.00018 0.00030 0.00022 0.00023 0.00063 0.00055 0.00056 0.00111 -0.00075 -0.00033 0.00075 0.00010 -0.00051 0.00051 0.00005 0.00016 0.00008 0.00014 0.00012 0.00005 0.00014 0.00073 0.00011 -0.00118 0.00009 0.00023 -0.00001 -0.00017 -0.00013 0.00066 -0.00059 0.00055 0.00007 0.00023 -0.00027 -0.00035 -0.00018 -0.00013 0.00009 -0.00125 0.00475 0.00476 0.00482 -0.00271 -0.00250 -0.00213 -0.00247 -0.00227 -0.00190 -0.00193 -0.00173 -0.00136 3.50257 3.49256 2.71758 2.74858 2.60203 2.81738 2.91189 2.07145 2.08286 2.07444 2.08187 2.03325 1.80989 1.96004 1.95068 1.93462 1.89065 1.91479 1.93701 1.92817 1.87145 1.93493 1.87395 1.91642 1.91710 1.81996 1.91464 1.93630 1.93656 1.93590 -0.94010 1.07529 -3.12066 -1.03739 -3.11331 1.09565 -1.12425 1.03055 3.09835 -3.10752 -0.95272 1.11508 1.06170 -3.06668 -0.99888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000065 0.005684 0.002020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.921175e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 6 7 8 8 8 7 7 6 6 6 8 7 9 10 11 12 1.8529 1.8486 1.4383 1.4541 1.3769 1.4912 1.5406 1.0961 1.1021 1.0977 1.1016 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 A12 A13 A14 A15 A16 A17 A18 A19 6 3 3 3 4 4 5 1 1 1 2 2 6 5 5 5 10 10 11 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 4 5 7 5 7 7 2 6 9 6 9 9 10 11 12 11 12 12 116.4897 103.6964 112.2939 111.7243 110.8394 108.3935 109.704 110.9693 110.4765 107.2358 110.8704 107.3313 109.8364 109.8106 104.2722 109.6877 110.9574 110.9768 110.929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D9 D10 D11 D12 D13 D14 8 8 8 6 6 6 3 3 3 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 8 8 8 7 7 7 7 7 7 7 7 3 4 7 10 11 12 1 2 9 1 2 9 1 2 -53.8559 61.6045 -178.729 -59.7105 -178.652 62.4997 -64.2597 59.1897 177.6444 -177.9064 -54.4569 63.9978 60.9417 -175.6088 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 160.93430639999997 AuxInfo=1/0/N:8,7,6,1,2,3,4,5/E:(4,5)(6,7)/rA:12ClClFFOCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 2.907494 0.000000 3.065521 3.022572 0.000000 3.937608 3.009110 2.188865 0.000000 3.058211 4.001846 2.269236 2.255530 0.000000 2.725143 2.717805 1.355120 1.357237 1.424416 0.000000 1.782618 1.781402 2.369927 2.355939 2.421340 1.519565 0.000000 4.355609 5.084597 2.723722 2.723998 1.420662 2.367682 3.708736 0.000000 2.353141 2.357356 3.309594 2.638505 2.693564 2.163880 1.093797 4.024308 0.000000 5.051055 5.230662 3.120650 2.423010 2.076827 2.650290 4.049676 1.093952 4.249921 0.000000 4.877154 5.995135 3.714290 3.705476 2.046389 3.298649 4.467594 1.093377 4.642680 1.775065 0.000000 4.514012 5.240209 2.425974 3.141849 2.076334 2.651808 4.050347 1.093999 4.608370 1.794333 1.774966 0.000000 2.0142825 1.1260786 0.8408159 -10.14304 -10.03644 -9.95637 -9.20808 -9.20468 -7.03454 -7.03122 -7.01959 -7.01910 -7.01608 -7.01580 -1.21691 -1.14403 -1.00260 -0.87129 -0.77794 -0.71650 -0.64116 -0.59186 -0.54107 -0.52718 -0.51610 -0.45129 -0.43344 -0.42621 -0.40996 -0.40422 -0.37781 -0.37106 -0.36822 -0.31452 -0.30636 -0.29390 -0.28204 -0.27714 -0.26461 -0.04751 -0.03343 0.06196 0.06458 0.08986 0.11291 0.13004 0.13505 0.15028 0.17881 0.18232 0.22607 0.23342 0.27659 0.28582 0.31287 0.33175 0.34979 0.37305 0.43501 0.44267 0.57127 0.58291 0.62680 0.67419 0.69072 0.69635 0.69878 0.72104 0.74515 0.85730 0.85965 0.88666 0.90053 0.91148 0.94427 0.97588 1.04032 1.04600 1.09208 1.13724 1.15096 1.19083 1.21083 1.66047 1.83277 2.07660 5.85214 5.87360 5.87538 5.87953 5.88383 5.89531 8.60943 8.71158 22.27152 22.50073 22.51491 41.50485 52.92510 53.01651 217.48927 217.59856 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 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 -100.72780 -100.72448 -24.31544 -24.31258 -18.81482 -10.14304 -10.03644 -9.95637 -9.20808 -9.20468 -7.03454 -7.03122 -7.01959 -7.01910 -7.01608 -7.01580 -1.21691 -1.14403 -1.00260 -0.87129 -0.77794 -0.71650 -0.64116 -0.59186 -0.54107 -0.52718 -0.51610 -0.45129 -0.43344 -0.42621 -0.40996 -0.40422 -0.37781 -0.37106 -0.36822 -0.31452 -0.30636 -0.29390 -0.28204 -0.27714 -0.26461 -0.04751 -0.03343 0.06196 0.06458 0.08986 0.11291 0.13004 0.13505 0.15028 0.17881 0.18232 0.22607 0.23342 0.27659 0.28582 0.31287 0.33175 0.34979 0.37305 0.43501 0.44267 0.57127 0.58291 0.62680 0.67419 0.69072 0.69635 0.69878 0.72104 0.74515 0.85730 0.85965 0.88666 0.90053 0.91148 0.94427 0.97588 1.04032 1.04600 1.09208 1.13724 1.15096 1.19083 1.21083 1.66047 1.83277 2.07660 5.85214 5.87360 5.87538 5.87953 5.88383 5.89531 8.60943 8.71158 22.27152 22.50073 22.51491 41.50485 52.92510 53.01651 217.48927 217.59856 -0.00002 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 -0.11684 0.00000 0.00146 0.00000 0.00000 0.00000 0.00003 0.00031 0.00023 0.00086 0.01756 -0.02499 -0.01268 -0.00851 0.00806 -0.00195 -0.00353 -0.00637 0.00655 -0.00133 0.00749 0.00196 -0.00036 -0.00141 -0.00105 -0.00092 0.00036 -0.00033 0.00016 0.00011 0.00084 0.00025 -0.00643 0.00800 0.00136 0.00023 0.00077 -0.00349 -0.00092 -0.00242 0.00032 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2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22400 0.97435 1.01149 1.09309 0.90844 1.80192 1.78441 1.80142 0.22712 0.22877 0.22711 0.91588 0.69096 0.91047 0.92355 0.53343 0.88840 0.74385 1.22400 0.97442 1.01126 1.09289 0.90970 1.79175 1.79418 1.80186 0.22813 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AuxInfo=1/0/N:8,7,6,1,2,3,4,5/E:(4,5)(6,7)/rA:12ClClFFOCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.049921 0.000000 3.191961 3.141019 0.000000 4.088270 3.030115 2.274495 0.000000 3.089715 4.027731 2.338133 2.331240 0.000000 2.793566 2.796434 1.438255 1.454091 1.376881 0.000000 1.852893 1.848582 2.466268 2.429344 2.387423 1.540637 0.000000 4.437911 5.234907 2.855295 2.907386 1.491161 2.439451 3.783708 0.000000 2.416266 2.413717 3.402811 2.709837 2.634939 2.172831 1.096139 4.063861 0.000000 5.163292 5.384651 3.218002 2.600990 2.133583 2.729354 4.147933 1.102115 4.330068 0.000000 4.852499 6.061412 3.834974 3.842976 2.058052 3.304023 4.441247 1.097704 4.556426 1.812467 0.000000 4.577717 5.437652 2.574347 3.357186 2.131643 2.747126 4.142768 1.101605 4.663965 1.815891 1.811738 0.000000 1.8229071 1.0867185 0.7965952 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= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2080 NPrTT= 10048 LenC2= 1922 LenP2D= 6474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.13D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 12 MxSgA2= 12. 1 Closed 1 0 1 -1311.02171713439 -1311.03481819135 -0.013101056958 -1311.12346729383 -0.088649102486 -1311.12972880018 -0.006261506346 -1311.13537625657 -0.005647456386 -1311.13559782344 -0.000221566869 -1311.13561858350 -0.000020760061 -1311.13562011507 -0.000001531568 -1311.13578751531 -0.000167400240 -1311.13578770944 -0.000000194137 -1311.13578768166 0.000000027778 -1311.13578772310 -0.000000041440 -1311.13578772340 -0.000000000294 -1311.13578772341 -0.000000000016 -1311.13578772342 -0.000000000004 -1311.13578772 15 1.307675292768e+03 -4.290574024998e+03 1.081788713204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 939524096 MDV= 924563297 LenX= 924563297 LenY= 924552040 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.81368615e-01 -2.13863765e-02 3.79658113e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 9 9 8 6 6 6 1 1 1 1 0.004068092 -0.031386867 -0.008343483 0.021314293 0.025847855 -0.007293819 0.001389818 0.007603803 -0.056309287 -0.007803869 0.055991825 0.017428870 0.037835889 -0.009914427 0.013288603 -0.009157632 -0.053168853 0.030230354 -0.008305733 -0.004110979 0.020474816 -0.030442692 0.004640813 -0.008532846 -0.003498780 0.001387462 0.001876153 -0.003867478 0.006875377 0.000975645 0.000776870 -0.004904490 0.003372911 -0.002308779 0.001138482 -0.007167918 0.056309287 0.021219330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1311.15381420134 -1311.15382953780 -0.000015336457 -1311.15382944393 0.000000093870 -1311.15382974397 -0.000000300045 -1311.15382975500 -0.000000011025 -1311.15382975719 -0.000000002195 -1311.15382975726 -0.000000000070 -1311.15382975728 -0.000000000017 -1311.15382975728 0.000000000003 -1311.15382976 9 1.306944157882e+03 -4.254891511221e+03 1.064656485440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 939524096 MDV= 924563297 LenX= 924563297 LenY= 924552040 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 -100.725204 -100.725157 -24.297158 -24.294647 -18.835121 -10.140542 -10.045012 -9.975154 -9.203815 -9.203763 -7.030625 -7.030613 -7.015506 -7.015469 -7.015077 -7.014944 -1.158879 -1.097852 -1.011402 -0.844049 -0.766497 -0.718897 -0.646361 -0.577461 -0.517915 -0.513830 -0.497454 -0.437989 -0.427761 -0.417343 -0.404616 -0.387426 -0.360148 -0.355464 -0.347043 -0.329059 -0.301900 -0.291452 -0.286432 -0.280462 -0.274223 -0.077147 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1.461306 1.751652 1.798662 1.661678 1.375739 2.586515 1.285353 1.298145 2.056796 1.691442 1.707142 2.531934 1.767248 1.694350 1.811241 2.699349 3.167047 3.312217 3.031166 2.750984 3.240410 3.092350 3.146104 3.218513 3.089673 3.129218 3.034716 3.234421 3.115113 3.209705 3.673583 3.338190 2.827527 3.106222 2.881472 3.008532 2.950869 3.350878 3.306151 5.379734 6.347027 6.435179 16.520366 16.547217 16.522089 16.524207 16.512714 16.582815 34.759219 34.775532 57.397915 57.387830 57.389469 105.846914 135.441063 135.433971 561.681590 561.782072 1.306944157882D+03 PT261.500S 2017-04-11T23:23:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F F O C C C H H H H 0.111357 0.109385 -0.129760 -0.139140 -0.248710 0.514674 -0.775322 -0.532798 0.359489 0.239815 0.247693 0.243317 0.00000 -10.14054 -10.04501 -9.97515 -9.20381 -9.20376 -7.03063 -7.03061 -7.01551 -7.01547 -7.01508 -7.01494 -1.15888 -1.09785 -1.01140 -0.84405 -0.76650 -0.71890 -0.64636 -0.57746 -0.51792 -0.51383 -0.49745 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74386 1.22398 0.97459 1.01158 1.09467 0.91449 1.80200 1.78345 1.80124 0.22735 0.22915 0.22735 0.91416 0.67451 0.90540 0.93851 0.56506 0.90211 0.74387 1.22398 0.97466 1.01138 1.09522 0.91419 1.79115 1.79309 1.80245 0.22842 0.22812 0.22725 0.77384 0.80002 0.92082 0.73334 0.73965 0.92549 1.13103 0.86126 1.02946 0.91651 1.41222 1.40668 1.08683 0.49745 0.49728 0.33489 1.13104 0.86125 1.02915 0.91707 1.39886 1.13136 1.37216 0.49483 0.36018 0.49270 1.13235 0.85936 0.94798 0.88590 0.96940 1.19935 1.26688 0.14829 0.39133 0.44666 1.17485 0.81399 0.81816 0.20881 0.88938 0.71920 0.70933 -0.02454 0.09022 0.07696 1.17454 0.81393 0.72140 0.93506 0.80740 0.74158 0.97418 0.11662 0.10653 0.27101 1.17438 0.81428 0.75222 0.68791 0.67530 0.98467 0.96563 0.06616 0.19238 0.18192 0.50195 0.14858 0.50966 0.23863 0.51177 0.24100 0.50943 0.23544 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F F O C C C H H H H 0.066534 0.073070 -0.173615 -0.188601 -0.247488 0.523647 -0.662254 -0.494834 0.349469 0.251718 0.247228 0.255126 0.00000 -1.09935856e+00 -2.96161770e-01 4.81830126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7943 -0.7528 1.2247 3.1424 -52.0402 -63.3214 -59.5462 1.3098 1.9205 0.2447 6.2624 -5.0188 -1.2436 1.3098 1.9205 0.2447 -108.9063 16.0339 3.0216 -24.8022 5.2362 -1.6575 -23.3271 5.0287 -3.6592 -0.8233 -1014.1631 -498.1338 -150.5329 28.8821 -16.2968 6.6908 -2.2363 -1.3515 -4.6993 -252.9843 -203.6365 -111.8438 -3.8909 -8.5972 1.8831 0 -1311.1538298 3.009E-9 9.47E-5 4.655969,-3.7313527,-0.9246163,0.9738383,1.4278603,0.1819307 C01 [X(C3H4Cl2F2O1)] -1.0993586 -0.2961618 0.4818301 @ 0.000048271 -0.000200660 -0.000084335 0.000013645 0.000052209 -0.000027188 -0.000037956 0.000033260 0.000064786 0.000027823 0.000180752 0.000085799 -0.000103974 -0.000117727 -0.000045179 -0.000066097 -0.000070528 -0.000261229 0.000070765 0.000140827 0.000205422 0.000174270 -0.000039131 0.000095968 -0.000041588 -0.000006532 0.000004391 -0.000041432 0.000043241 -0.000019968 -0.000013567 -0.000015321 0.000023890 -0.000030160 -0.000000389 -0.000042356 160.93430639999997 AuxInfo=1/0/N:8,7,6,1,2,3,4,5/E:(4,5)(6,7)/rA:12ClClFFOCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000004116 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H4Cl2F2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.93430639999997 0 1 AuxInfo=1/0/N:8,7,6,1,2,3,4,5/E:(4,5)(6,7)/rA:12ClClFFOCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12289.inp" -scrdir="/scratch/" chk=000004116-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 000004116 1 2 3 4 5 6 7 8 9 10 11 12 35 35 19 19 16 12 12 12 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 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 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| 0.000266 0.000100 0.033836 0.010733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.833958e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.1370361094 104 232 104 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 160.93430639999997 AuxInfo=1/0/N:8,7,6,1,2,3,4,5/E:(4,5)(6,7)/rA:12ClClFFOCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.049921 0.000000 3.191960 3.141019 0.000000 4.088270 3.030114 2.274495 0.000000 3.089715 4.027731 2.338133 2.331240 0.000000 2.793567 2.796434 1.438255 1.454091 1.376881 0.000000 1.852893 1.848582 2.466268 2.429344 2.387422 1.540637 0.000000 4.437911 5.234907 2.855295 2.907386 1.491161 2.439451 3.783708 0.000000 2.416267 2.413718 3.402812 2.709837 2.634939 2.172831 1.096140 4.063861 0.000000 5.163292 5.384651 3.218002 2.600990 2.133583 2.729353 4.147933 1.102115 4.330068 0.000000 4.852499 6.061413 3.834974 3.842976 2.058053 3.304023 4.441247 1.097705 4.556426 1.812467 0.000000 4.577718 5.437653 2.574347 3.357186 2.131644 2.747126 4.142768 1.101605 4.663966 1.815891 1.811738 0.000000 C3H4Cl2F2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 160.93430639999997 AuxInfo=1/0/N:8,7,6,1,2,3,4,5/E:(4,5)(6,7)/rA:12ClClFFOCCCHHHH/rB:;;;;s3s4s5;s1s2s6;s5;s7;s8;s8;s8;/rC:;;;;;;;;;;;; 1.8229070 1.0867186 0.7965952 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= 2080 NPrTT= 10048 LenC2= 1922 LenP2D= 6474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.13D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 103 103 103 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1311.03756677810 -1311.03916349322 -0.001596715115 -1311.14244056105 -0.103277067831 -1311.14879717299 -0.006356611940 -1311.15342323485 -0.004626061863 -1311.15373612041 -0.000312885558 -1311.15376286037 -0.000026739961 -1311.15376399475 -0.000001134385 -1311.15383357123 -0.000069576474 -1311.15383371457 -0.000000143340 -1311.15383365465 0.000000059913 -1311.15383374892 -0.000000094267 -1311.15383374979 -0.000000000870 -1311.15383374988 -0.000000000091 -1311.15383374990 -0.000000000017 -1311.15383374989 0.000000000009 -1311.15383375 16 1.306944160273e+03 -4.254891525236e+03 1.064656495104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888642. IVT= 52438 IEndB= 52438 NGot= 939524096 MDV= 924563129 LenX= 924563129 LenY= 924551872 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= 5460 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15854566. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.62D-15 2.56D-09 XBig12= 8.20D+01 3.31D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.62D-15 2.56D-09 XBig12= 2.04D+01 7.79D-01. 36 vectors produced by pass 2 Test12= 6.62D-15 2.56D-09 XBig12= 1.92D-01 5.81D-02. 36 vectors produced by pass 3 Test12= 6.62D-15 2.56D-09 XBig12= 2.62D-04 2.96D-03. 29 vectors produced by pass 4 Test12= 6.62D-15 2.56D-09 XBig12= 8.54D-08 4.06D-05. 3 vectors produced by pass 5 Test12= 6.62D-15 2.56D-09 XBig12= 5.73D-12 2.91D-07. 2 vectors produced by pass 6 Test12= 6.62D-15 2.56D-09 XBig12= 1.19D-15 8.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 178 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.528 -6.332 63.462 3.474 1.177 39.295 81.758 -13.681 117.707 9.294 2.875 64.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT189.600S 2017-04-11T23:24:11.000+02:00 -100.72520 -100.72516 -24.29716 -24.29464 -18.83512 -10.14054 -10.04501 -9.97515 -9.20382 -9.20377 -7.03063 -7.03062 -7.01551 -7.01547 -7.01508 -7.01495 -1.15888 -1.09785 -1.01140 -0.84405 -0.76650 -0.71890 -0.64636 -0.57746 -0.51791 -0.51383 -0.49745 -0.43799 -0.42776 -0.41734 -0.40462 -0.38742 -0.36015 -0.35546 -0.34704 -0.32906 -0.30190 -0.29145 -0.28643 -0.28047 -0.27422 -0.07715 -0.05743 0.02569 0.02620 0.04694 0.08899 0.11991 0.12540 0.15033 0.16001 0.18532 0.21716 0.22074 0.26717 0.28665 0.30588 0.31490 0.34819 0.36429 0.42202 0.44837 0.56933 0.58442 0.63625 0.67187 0.68258 0.69677 0.70120 0.72080 0.74317 0.85174 0.86258 0.88079 0.89295 0.90976 0.92930 0.97839 1.03276 1.04287 1.07835 1.10932 1.12708 1.17095 1.20930 1.64969 1.79270 2.05802 5.84963 5.87053 5.87378 5.88226 5.89256 5.89760 8.59564 8.68486 22.26372 22.48885 22.49393 41.48713 52.91370 53.01409 217.46955 217.56181 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl F F O C C C H H H H 0.066541 0.073081 -0.173609 -0.188596 -0.247483 0.523627 -0.662269 -0.494827 0.349474 0.251711 0.247228 0.255121 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl F F O C C C 0.066541 0.073081 -0.173609 -0.188596 -0.247483 0.523627 -0.312794 0.259233 0.00000 -1.08533436e+00 2.96117326e-01 -5.12596257e-01 6.05279426e+01 -6.33150005e+00 6.34615262e+01 3.47399386e+00 1.17738783e+00 3.92952958e+01 -14.4778 -0.0040 -0.0033 -0.0023 3.2765 7.1705 51.2765 80.8337 124.2913 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 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 51.2273 80.7991 124.2770 149.8535 193.9895 227.0818 261.6427 317.9124 349.9567 455.5936 490.9852 631.6974 695.3720 733.8501 756.5588 908.9112 931.4915 1078.8144 1117.5565 1154.1580 1184.8290 1213.5647 1278.4412 1433.9451 1463.2171 1472.0529 3015.4022 3127.4412 3147.7256 3162.5924 10.9864 1.6653 1.8833 4.2034 12.6436 13.9929 8.5672 11.0498 8.9571 12.2513 12.5253 6.9655 8.0091 8.7504 7.0119 6.6558 9.2927 5.7120 1.2565 1.5149 1.1119 2.3596 1.8894 1.1699 1.0504 1.0519 1.0290 1.1065 1.0880 1.1051 0.0170 0.0064 0.0171 0.0556 0.2803 0.4251 0.3455 0.6580 0.6463 1.4983 1.7790 1.6377 2.2818 2.7765 2.3647 3.2396 4.7506 3.9168 0.9246 1.1889 0.9197 2.0474 1.8195 1.4174 1.3251 1.3429 5.5126 6.3765 6.3513 6.5123 0.3781 4.3409 1.6008 3.1157 3.4370 2.3723 8.3703 6.5310 3.5404 5.2808 4.4769 21.2478 22.8821 117.7228 34.7946 160.9692 68.7421 213.7859 1.4032 56.8379 4.2775 112.5851 80.3215 16.1145 14.2111 19.9953 27.3272 16.3986 1.3086 8.9999 17 17 9 9 8 6 6 6 1 1 1 1 0.03 -0.04 0.23 0.00 -0.04 -0.26 -0.05 0.34 0.05 0.07 -0.07 0.33 -0.03 -0.12 -0.20 -0.01 0.03 0.03 -0.02 0.05 0.00 -0.04 -0.09 -0.20 -0.09 0.21 0.00 0.05 -0.20 0.09 -0.06 -0.28 -0.46 -0.10 0.24 -0.24 0.04 0.01 -0.02 -0.02 -0.01 -0.01 0.03 0.01 0.04 -0.03 0.04 0.03 -0.01 0.04 0.07 0.00 0.03 0.04 -0.01 0.01 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