Gaussian 09 GINC-KIMIK2023 CBGUSER 000012693 EM64L-G09RevD.01 21-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 99.49520000000001 0 1 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:1.3,3.3,4.3,6.1/rA:11ClO1C3CC3C3HHHHH/rB:;s2;s3;s1s3;s5;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2234.inp" -scrdir="/scratch/" chk=000012693.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 000012693 1 2 3 4 5 6 7 8 9 10 11 35 16 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 4 4 5 6 6 5 3 4 5 7 8 9 6 10 11 1.7291 1.2315 1.5086 1.4945 1.0944 1.0931 1.0931 1.3373 1.086 1.0839 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 2 2 4 3 3 3 7 7 8 1 1 3 5 5 10 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 4 5 5 7 8 9 8 9 9 3 6 6 10 11 11 120.255 120.6174 119.1275 109.253 110.2189 110.2238 108.0865 108.0807 110.9111 116.6235 119.9772 123.3994 121.1016 122.7584 116.14 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 2 2 2 5 5 5 2 2 4 4 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 8 9 7 8 9 1 6 1 6 10 11 10 11 0.0236 -118.6016 118.6446 -179.9905 61.3843 -61.3694 0.002 179.9895 -179.9839 0.0036 -0.0065 179.9926 -179.9936 0.0056 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 49 100 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 11 11 11 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= 1275 NPrTT= 6245 LenC2= 1239 LenP2D= 4568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.44D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00653 0.00838 0.01919 0.02816 0.02918 0.03517 0.06663 0.07492 0.12066 0.13959 0.16057 0.16109 0.16326 0.16357 0.24148 0.25012 0.26282 0.29493 0.32125 0.33400 0.34481 0.34553 0.34704 0.35667 0.35818 0.61369 0.82820 RFO step: Lambda=-2.31814146D-07. 1 2 0.00057943 0.00000019 0.00000016 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3.44062 2.37741 2.88679 2.85085 2.07897 2.08839 2.08839 2.56540 2.06629 2.06856 2.12013 2.11842 2.04464 1.89038 1.94179 1.94182 1.90337 1.90338 1.88258 2.00533 2.08339 2.19446 2.12973 2.10362 2.04983 -0.00013 -2.09190 2.09167 -3.14127 1.05014 -1.04947 0.00021 -3.14139 3.14135 -0.00025 0.00001 -3.14159 -3.14157 0.00001 -0.00013 -0.00003 0.00008 0.00004 0.00006 0.00002 0.00001 0.00008 0.00006 0.00002 0.00013 0.00002 -0.00014 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00007 -0.00012 -0.00002 0.00007 -0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00091 0.00002 0.00012 0.00035 0.00008 -0.00001 -0.00001 0.00017 0.00011 -0.00004 -0.00007 -0.00010 0.00017 -0.00006 0.00006 0.00005 -0.00011 -0.00011 0.00016 0.00018 0.00035 -0.00053 0.00001 0.00025 -0.00026 0.00020 0.00033 0.00006 -0.00021 -0.00008 -0.00035 -0.00022 -0.00021 0.00020 0.00020 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00011 0.00011 -0.00017 0.00011 0.00001 0.00001 -0.00006 0.00008 0.00006 0.00050 0.00012 -0.00062 -0.00018 -0.00004 -0.00004 0.00002 0.00002 0.00021 0.00009 0.00005 -0.00015 -0.00017 0.00032 -0.00015 0.00000 0.00011 -0.00011 -0.00003 0.00008 -0.00014 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00093 -0.00009 0.00024 0.00018 0.00019 0.00001 0.00001 0.00011 0.00020 0.00002 0.00043 0.00003 -0.00046 -0.00024 0.00003 0.00001 -0.00008 -0.00009 0.00037 0.00027 0.00041 -0.00068 -0.00015 0.00057 -0.00042 0.00020 0.00044 -0.00005 -0.00024 0.00000 -0.00050 -0.00022 -0.00022 0.00022 0.00022 -0.00001 -0.00001 -0.00001 -0.00001 3.43968 2.37733 2.88703 2.85103 2.07917 2.08840 2.08839 2.56551 2.06648 2.06857 2.12056 2.11845 2.04418 1.89014 1.94181 1.94183 1.90329 1.90329 1.88295 2.00561 2.08380 2.19378 2.12957 2.10420 2.04942 0.00007 -2.09146 2.09162 -3.14152 1.05014 -1.04997 -0.00001 3.14157 3.14158 -0.00003 0.00000 3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000053 0.001439 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.655632e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 4 4 5 6 6 5 3 4 5 7 8 9 6 10 11 1.8207 1.2581 1.5276 1.5086 1.1001 1.1051 1.1051 1.3576 1.0934 1.0946 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 4 3 3 3 7 7 8 1 1 3 5 5 10 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 4 5 5 7 8 9 8 9 9 3 6 6 10 11 11 121.4743 121.3766 117.1492 108.3105 111.2561 111.2581 109.0551 109.0557 107.8638 114.8971 119.3696 125.7333 122.0244 120.5288 117.4469 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 2 2 2 5 5 5 2 2 4 4 1 1 3 3 3 3 3 3 3 3 3 3 3 5 5 5 4 4 4 4 4 4 5 5 5 5 6 6 6 7 8 9 7 8 9 1 6 1 6 10 11 10 -0.0074 -119.8568 119.8438 -179.9817 60.1689 -60.1304 0.012 180.0114 179.9863 -0.0143 0.0006 180.0002 -179.9987 -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 0 0 99.49520000000001 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:1.3,3.3,4.3,6.1/rA:11ClO1C3CC3C3HHHHH/rB:;s2;s3;s1s3;s5;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; 0.000000 2.937086 0.000000 2.745816 1.231527 0.000000 4.149964 2.380049 1.508580 0.000000 1.729097 2.371732 1.494537 2.589278 0.000000 2.662496 3.592194 2.494478 2.971823 1.337304 0.000000 4.880824 2.490153 2.135990 1.094441 3.494839 4.043245 0.000000 4.494699 3.084263 2.147177 1.093056 2.881993 2.966742 1.770692 0.000000 4.494906 3.084578 2.147266 1.093091 2.881978 2.966570 1.770656 1.800700 0.000000 2.820023 4.482905 3.485114 4.057560 2.113842 1.086042 5.128710 3.993838 3.993718 0.000000 3.684590 3.986167 2.766996 2.647494 2.128807 1.083887 3.735326 2.462882 2.462512 1.841608 0.000000 4.8127614 2.2455764 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0.00757 0.00948 0.00014 -0.00175 0.00221 0.00000 0.00006 0.00070 0.00103 0.00103 0.00355 0.00018 0.00031 0.00014 0.00013 -0.01777 -0.01095 -0.00057 0.01666 0.02437 -0.01666 -0.05705 0.01304 -0.10119 -0.05523 -0.02645 -0.11276 0.05851 0.07339 0.00196 -0.00224 0.04653 0.10311 -0.22590 0.08852 -0.74542 0.83923 -0.92033 0.53502 1.76064 -0.14177 -0.51714 -0.64674 0.63379 -0.54350 -0.09222 -0.08628 -0.38923 -0.10254 0.24408 -0.01629 0.44630 0.05085 0.20365 -0.00095 -0.19203 -0.70445 0.04453 0.03406 -0.33478 -0.23757 -0.18360 0.19097 -1.42224 0.56478 0.21536 -0.19976 1.92779 -1.13080 -0.21723 -0.25128 0.50385 0.03580 -0.01340 -0.04103 -0.01301 -0.01164 -0.10177 -0.03426 -0.12242 0.02091 -0.00719 -0.00184 -0.00002 -0.00003 -0.00006 -0.00033 -0.00038 -0.00014 -0.00066 -0.00010 0.00000 -0.00004 0.00202 0.02956 -0.04803 -0.07133 0.11258 0.04172 0.01235 -0.19852 0.00001 -0.14631 -0.09475 -0.00017 -0.08956 0.00000 -0.01253 0.00000 0.04190 0.00001 0.00014 -0.07527 -0.04030 -0.06025 -0.06166 -0.01414 0.00000 0.01100 0.14278 0.02322 -0.00003 0.11552 0.00001 0.03198 0.00002 0.05462 0.15213 -0.08499 -0.00005 0.04784 -0.11068 0.00419 0.04947 -0.15597 -0.05945 0.00024 0.00438 0.00016 -0.09223 0.06570 0.06307 0.15855 0.04958 0.78742 0.00024 0.20426 0.01035 -1.10882 0.66921 0.01845 -0.00001 0.01497 0.00986 0.05359 0.02369 -0.01446 0.00605 0.00268 0.00111 0.01011 0.00019 0.00081 -0.00154 0.00169 0.00350 0.00019 0.00540 -0.00001 0.00000 -0.00066 -0.02712 -0.00208 -0.01737 -0.00013 0.02838 0.03831 -0.01545 -0.09242 0.00000 -0.11819 -0.06971 -0.00016 -0.08330 0.00001 0.00878 0.00000 0.06361 0.00002 0.00042 -0.23365 -0.67288 -0.38824 -0.68488 -0.05813 0.00089 -0.24282 1.38777 -0.34830 0.00090 0.09975 0.00034 -0.93133 0.00016 0.03861 1.16280 -1.56279 0.00021 1.12249 -2.44069 0.88703 -0.48412 -1.00223 -1.35564 0.00559 -0.83799 -0.00020 -0.10273 0.43987 -0.68664 -1.50724 -0.45265 -0.74499 -0.00040 -0.79375 0.53842 3.64593 -1.66546 -0.64581 0.00004 -0.01068 0.07594 -0.38641 -0.08268 0.15794 -0.03988 -0.04035 -0.06640 -0.08018 0.00000 0.00005 -0.00036 -0.00029 -0.00029 -0.00027 -0.00004 -0.00001 0.00000 -0.00008 0.00202 0.02413 -0.06727 -0.06505 0.08538 0.17262 -0.10887 0.00209 -0.00001 0.12472 0.15459 0.00013 0.05804 -0.00001 0.04634 -0.00001 -0.02390 0.00000 -0.00018 0.09055 -0.04005 -0.05713 0.04614 -0.06616 0.00031 -0.11753 0.03826 -0.01351 -0.00001 -0.05026 -0.00002 0.18729 -0.00002 0.02613 0.07599 -0.02810 -0.00005 -0.03391 0.03216 -0.00459 0.06179 -0.18604 0.02884 -0.00013 0.02599 0.00022 -0.12902 -0.04645 0.11842 0.33910 0.12804 0.29575 -0.00015 -0.03009 0.97844 0.81895 0.74258 -0.13816 0.00000 -0.00140 0.01322 0.00391 0.02924 0.00270 0.00585 0.00484 -0.00576 0.00069 -0.00015 -0.00079 0.00314 -0.00086 0.00084 0.00147 -0.00402 0.00053 0.00000 0.00146 0.01671 0.00419 0.00225 -0.01647 0.05991 0.06570 -0.04791 -0.00994 -0.00001 0.06838 0.11379 0.00013 0.07113 -0.00001 0.07362 -0.00002 -0.02348 -0.00002 -0.00032 0.16508 -0.65209 -0.39954 0.02309 -0.75266 0.00357 -1.26305 0.52126 0.24074 -0.00092 -0.25672 -0.00032 2.40804 -0.00026 0.09560 0.30622 1.05904 -0.00041 -0.29938 2.23255 -0.65873 0.39940 0.39580 1.50505 -0.00621 0.70612 0.00108 -0.50891 -0.37421 -0.31528 -0.66519 -0.18044 -1.30460 0.00011 -0.10276 -1.76474 -3.42259 -1.14877 0.77092 -0.00007 -0.03372 -0.17481 0.28934 -0.08687 -0.11686 -0.02598 -0.07692 0.06652 0.06180 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74382 1.22403 0.97440 1.01021 1.09098 0.92496 1.79272 1.79377 1.80205 0.22764 0.22739 0.22752 0.80179 0.81651 0.91295 0.71451 0.73649 0.95167 1.13252 0.85914 0.98019 0.85088 1.35173 1.09733 0.92802 0.42911 0.20843 0.33831 1.17461 0.81392 0.80043 0.27098 0.91710 0.88121 0.68071 -0.02938 0.05325 0.15660 1.17415 0.81429 0.72942 0.69801 0.90340 0.92326 0.93335 0.19487 0.19865 0.19738 1.17448 0.81393 0.76674 0.53885 0.85449 0.90336 0.81961 -0.02595 -0.02417 0.25288 1.17440 0.81416 0.75671 0.59853 0.96820 0.93417 0.72784 0.22483 0.08669 0.24366 0.50728 0.22556 0.50874 0.24991 0.50873 0.24996 0.51092 0.24118 0.51441 0.24460 0.3520 4.1803 0.0001 4.1951 -40.7530 -43.5667 -42.4866 1.6498 -0.0003 0.0003 1.5157 -1.2979 -0.2178 1.6498 -0.0003 0.0003 34.2822 20.3714 -0.0019 3.9154 8.9947 -0.0008 13.5700 1.5996 -0.0008 0.0000 -565.3869 -323.3291 -49.7551 -43.3174 -0.0016 -36.0266 0.0002 0.0046 0.0029 -148.8370 -108.1332 -63.8237 0.0004 -0.0014 -10.6747 0 0 0 0 0 0 0 0 0 0 0 99.49520000000001 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:1.3,3.3,4.3,6.1/rA:11ClO1C3CC3C3HHHHH/rB:;s2;s3;s1s3;s5;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; 0.000000 2.986472 0.000000 2.811313 1.258073 0.000000 4.230685 2.433773 1.527625 0.000000 1.820695 2.415572 1.508603 2.590891 0.000000 2.753599 3.670964 2.551656 3.009520 1.357551 0.000000 4.955108 2.530274 2.144748 1.100146 3.501281 4.086534 0.000000 4.588245 3.161537 2.186100 1.105129 2.886901 2.990687 1.795967 0.000000 4.587959 3.161490 2.186125 1.105127 2.886653 2.990366 1.795971 1.786590 0.000000 2.906175 4.562407 3.545845 4.102776 2.147747 1.093431 5.179162 4.025835 4.025465 0.000000 3.778281 4.053349 2.808799 2.664050 2.133278 1.094633 3.757716 2.457931 2.457680 1.870075 0.000000 4.5663697 2.1660037 1.4830045 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1275 NPrTT= 6245 LenC2= 1235 LenP2D= 4535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -690.107353300248 -690.077820568954 0.029532731294 -690.238198263203 -0.160377694249 -690.230887787373 0.007310475830 -690.275828042836 -0.044940255463 -690.287319203328 -0.011491160492 -690.287830406034 -0.000511202706 -690.287857990739 -0.000027584705 -690.287858971826 -0.000000981086 -690.287970306387 -0.000111334561 -690.287970380476 -0.000000074089 -690.287970355567 0.000000024910 -690.287970387228 -0.000000031661 -690.287970388847 -0.000000001619 -690.287970388936 -0.000000000089 -690.287970388956 -0.000000000020 -690.287970388962 -0.000000000006 -690.287970389 17 6.883104730619e+02 -2.172775392751e+03 5.232914553760e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38469448e-01 1.64465333e+00 5.56755826e-05 1 2 3 4 5 6 7 8 9 10 11 17 8 6 6 6 6 1 1 1 1 1 -0.025614788 -0.029323096 -0.000001877 0.007451265 -0.043197811 -0.000005653 -0.002030581 0.019714451 0.000014242 0.002374020 0.001591494 -0.000034632 0.024490119 0.012462974 0.000002250 -0.009178845 0.020398527 -0.000002123 0.002282492 -0.003974615 0.000004317 -0.000124688 0.008356434 0.003457888 -0.000129562 0.008347332 -0.003433180 -0.005728386 0.002392096 0.000001496 0.006208955 0.003232215 -0.000002728 0.043197811 0.012751418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.294033303605 -690.294058543107 -0.000025239501 -690.294058606860 -0.000000063754 -690.294058635442 -0.000000028581 -690.294058841645 -0.000000206203 -690.294058843265 -0.000000001620 -690.294058843401 -0.000000000136 -690.294058843433 -0.000000000032 -690.294058843431 0.000000000002 -690.294058843 9 6.878970397636e+02 -2.160922602332e+03 5.176577621544e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 939524096 MDV= 934738516 LenX= 934738516 LenY= 934731991 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= 3081 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 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 -100.709285 -18.775452 -10.015512 -9.988366 -9.942012 -9.917852 -9.188106 -7.014162 -7.000333 -6.999346 -0.972224 -0.803757 -0.721848 -0.677531 -0.588602 -0.482158 -0.447456 -0.434480 -0.417026 -0.382883 -0.366085 -0.357100 -0.349090 -0.310429 -0.271333 -0.248194 -0.221856 -0.118697 -0.025320 -0.007945 0.077581 0.094136 0.118316 0.139536 0.158523 0.168413 0.183347 0.223809 0.234426 0.240543 0.285224 0.296882 0.334755 0.340542 0.351270 0.370446 0.411747 0.431111 0.471775 0.501438 0.522607 0.572661 0.660379 0.661401 0.698887 0.751710 0.777093 0.798520 0.855813 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-0.14533 0.00134 2.25019 0.00059 0.48179 -0.86505 -0.67455 -0.00025 -0.29093 1.54806 -1.43245 -0.85644 0.44029 1.36218 0.00986 0.61600 -0.00119 -0.53496 -0.19573 -0.33998 -0.70583 -0.30100 -1.36474 -0.00009 -0.12473 -1.70343 -3.23562 -1.25444 0.68298 0.00000 -0.05729 0.15490 0.24595 -0.08294 -0.11270 -0.03354 -0.08162 0.05892 0.05276 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74384 1.22401 0.97463 1.01063 1.09122 0.92939 1.79228 1.79279 1.80215 0.22808 0.22790 0.22782 0.79108 0.79857 0.91070 0.74466 0.75939 0.96923 1.13259 0.85908 0.98345 0.86358 1.34851 1.07665 0.92700 0.43380 0.21597 0.34267 1.17467 0.81396 0.79927 0.30031 0.90481 0.87239 0.67245 -0.02779 0.04776 0.16409 1.17419 0.81431 0.72759 0.71138 0.89840 0.91329 0.92656 0.19782 0.19828 0.20007 1.17463 0.81392 0.76545 0.57563 0.82308 0.87513 0.80625 -0.02734 -0.02475 0.25241 1.17443 0.81419 0.75785 0.61491 0.96572 0.92308 0.72050 0.22011 0.08214 0.24654 0.50474 0.22917 0.50404 0.25361 0.50404 0.25361 0.50599 0.24062 0.50936 0.25545 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C H H H H H -0.018371 -0.183302 0.278084 -0.761885 -0.034420 -0.519470 0.266090 0.242345 0.242352 0.253385 0.235192 0.00000 2.24317145e-01 1.77397346e+00 1.59495696e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5702 4.5090 0.0004 4.5449 -40.9763 -43.3875 -42.8970 1.3810 0.0003 0.0000 1.4440 -0.9673 -0.4767 1.3810 0.0003 0.0000 36.3098 24.5507 0.0011 4.3031 10.8828 -0.0001 14.0944 2.5455 0.0008 0.0000 -584.3798 -340.9821 -50.5167 -48.9882 -0.0159 -39.7194 -0.0102 -0.0155 -0.0114 -153.4870 -112.1392 -67.1417 -0.0029 -0.0042 -12.2440 0 -690.2940588 7.159E-9 8.233E-5 1.0735648,-0.719139,-0.3544258,1.0267306,0.0002176,-0.0000279 C01 [X(C4H5Cl1O1)] 0.2243171 1.7739735 0.0001595 @ 0.000099197 0.000087660 0.000000526 -0.000048230 0.000018476 0.000019118 0.000098059 -0.000165499 -0.000055662 -0.000071028 0.000189935 0.000018838 -0.000216668 -0.000179677 0.000016658 0.000169688 0.000015201 0.000001123 0.000045201 -0.000041205 0.000000635 0.000007046 -0.000002822 0.000021930 0.000002876 -0.000007976 -0.000022337 -0.000057560 0.000029948 -0.000001820 -0.000028581 0.000055959 0.000000990 99.49520000000001 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:1.3,3.3,4.3,6.1/rA:11ClO1C3CC3C3HHHHH/rB:;s2;s3;s1s3;s5;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000012693 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C4H5ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 99.49520000000001 0 1 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:1.3,3.3,4.3,6.1/rA:11ClO1C3CC3C3HHHHH/rB:;s2;s3;s1s3;s5;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17994.inp" -scrdir="/scratch/" chk=000012693-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 000012693 1 2 3 4 5 6 7 8 9 10 11 35 16 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 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 (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| 0.000230 0.000085 0.002982 0.001077 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.274960e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 265.0737588976 78 176 78 27 27 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 99.49520000000001 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:1.3,3.3,4.3,6.1/rA:11ClO1C3CC3C3HHHHH/rB:;s2;s3;s1s3;s5;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; 0.000000 2.986472 0.000000 2.811313 1.258072 0.000000 4.230685 2.433773 1.527624 0.000000 1.820694 2.415571 1.508603 2.590891 0.000000 2.753599 3.670964 2.551657 3.009520 1.357551 0.000000 4.955108 2.530275 2.144748 1.100146 3.501282 4.086534 0.000000 4.588245 3.161536 2.186100 1.105129 2.886901 2.990688 1.795966 0.000000 4.587958 3.161490 2.186124 1.105128 2.886653 2.990366 1.795972 1.786590 0.000000 2.906175 4.562407 3.545845 4.102776 2.147747 1.093430 5.179163 4.025836 4.025465 0.000000 3.778281 4.053349 2.808799 2.664049 2.133278 1.094633 3.757716 2.457931 2.457679 1.870076 0.000000 C4H5ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 99.49520000000001 AuxInfo=1/0/N:6,4,5,3,1,2/CRV:1.3,3.3,4.3,6.1/rA:11ClO1C3CC3C3HHHHH/rB:;s2;s3;s1s3;s5;s4;s4;s4;s6;s6;/rC:;;;;;;;;;;; 4.5663699 2.1660041 1.4830047 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= 1275 NPrTT= 6245 LenC2= 1235 LenP2D= 4535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.62D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -690.123907060698 -690.023666817504 0.100240243194 -690.225314433076 -0.201647615571 -690.232537081897 -0.007222648821 -690.283072882484 -0.050535800587 -690.293032423863 -0.009959541379 -690.293887215484 -0.000854791621 -690.293932855080 -0.000045639597 -690.293934344777 -0.000001489697 -690.294075101853 -0.000140757076 -690.294075172932 -0.000000071078 -690.294075121009 0.000000051923 -690.294075183535 -0.000000062526 -690.294075187913 -0.000000004378 -690.294075188193 -0.000000000280 -690.294075188206 -0.000000000013 -690.294075188206 -0.000000000001 -690.294075188 17 6.878969920333e+02 -2.160922538108e+03 5.176577119892e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684325. IVT= 37888 IEndB= 37888 NGot= 939524096 MDV= 934738388 LenX= 934738388 LenY= 934731863 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= 3081 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5651956. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.83D-15 2.78D-09 XBig12= 2.17D+02 1.11D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.83D-15 2.78D-09 XBig12= 7.09D+01 1.66D+00. 33 vectors produced by pass 2 Test12= 3.83D-15 2.78D-09 XBig12= 4.02D-01 1.69D-01. 33 vectors produced by pass 3 Test12= 3.83D-15 2.78D-09 XBig12= 1.89D-04 2.98D-03. 21 vectors produced by pass 4 Test12= 3.83D-15 2.78D-09 XBig12= 2.85D-08 2.79D-05. 5 vectors produced by pass 5 Test12= 3.83D-15 2.78D-09 XBig12= 6.92D-12 4.93D-07. 1 vectors produced by pass 6 Test12= 3.83D-15 2.78D-09 XBig12= 7.65D-16 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 159 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 53.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.487 4.063 71.598 0.003 0.003 27.547 93.622 13.936 176.899 0.006 0.012 39.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT123.500S 2017-04-21T08:45:06.000+02:00 -100.70929 -18.77545 -10.01551 -9.98837 -9.94202 -9.91785 -9.18811 -7.01417 -7.00034 -6.99935 -0.97222 -0.80376 -0.72185 -0.67753 -0.58860 -0.48216 -0.44746 -0.43448 -0.41702 -0.38288 -0.36609 -0.35710 -0.34909 -0.31043 -0.27134 -0.24820 -0.22185 -0.11870 -0.02532 -0.00794 0.07758 0.09414 0.11832 0.13954 0.15853 0.16842 0.18335 0.22381 0.23444 0.24054 0.28521 0.29687 0.33473 0.34054 0.35127 0.37044 0.41176 0.43108 0.47176 0.50142 0.52260 0.57266 0.66036 0.66139 0.69888 0.75171 0.77711 0.79850 0.85581 0.89751 0.94004 1.00611 1.03492 1.09211 1.13418 1.19469 1.26911 1.63223 5.87007 5.90057 5.90147 8.75972 22.28458 22.51321 22.58721 22.63589 41.51569 217.65483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C H H H H H -0.018341 -0.183304 0.278113 -0.761875 -0.034471 -0.519506 0.266088 0.242345 0.242352 0.253389 0.235210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl O C C C C -0.018341 -0.183304 0.278113 -0.011090 -0.034471 -0.030907 0.00000 7.47125904e-01 1.62450845e+00 1.59710697e-04 6.24868701e+01 4.06292620e+00 7.15976391e+01 3.27994616e-03 2.82739363e-03 2.75471166e+01 -11.2065 -0.0037 -0.0026 -0.0021 7.6902 11.3844 63.5107 130.7486 222.2718 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 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 63.4973 130.7249 222.2710 328.0568 341.7179 390.8450 542.0157 598.2602 605.1231 673.4337 793.7146 935.4355 950.4991 1026.5113 1082.1403 1236.7870 1369.3863 1398.8628 1453.2463 1461.7440 1609.7773 1612.4249 2992.8882 3081.4596 3120.7907 3129.6689 3228.7673 4.4309 1.0511 8.7490 3.9726 3.0533 3.5835 5.3733 4.7197 2.2931 1.1639 2.8017 1.3442 1.8333 1.7504 1.8744 4.0006 1.2329 1.1950 1.0849 1.0490 8.5644 5.1000 1.0368 1.0977 1.0624 1.0996 1.1152 0.0105 0.0106 0.2547 0.2519 0.2101 0.3225 0.9301 0.9953 0.4947 0.3110 1.0399 0.6930 0.9759 1.0867 1.2932 3.6055 1.3622 1.3778 1.3499 1.3206 13.0761 7.8123 5.4719 6.1409 6.0965 6.3455 6.8495 1.3994 0.2572 1.3456 0.9177 0.8061 0.5127 14.4330 29.7863 4.2753 0.2363 14.7885 67.4516 15.0287 8.3444 74.9364 37.0098 43.1034 42.4890 10.2313 21.9172 116.3427 30.7714 3.0086 10.3797 0.5874 7.7585 2.6476 17 8 6 6 6 6 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 -0.27 0.00 0.00 -0.04 0.00 0.00 0.30 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 0.00 0.32 -0.17 -0.12 0.41 0.17 0.12 0.41 0.00 0.00 -0.30 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.54 0.16 -0.48 0.31 -0.16 0.48 0.31 0.00 0.00 0.01 0.00 0.00 -0.02 -0.24 0.17 0.00 0.40 -0.15 0.00 0.08 -0.12 0.00 -0.06 0.22 0.00 0.00 -0.21 0.00 0.13 -0.22 0.00 0.13 0.40 0.00 -0.20 0.24 0.00 -0.21 0.24 0.00 0.18 -0.14 0.00 0.17 -0.29 0.00 0.00 0.00 0.05 0.00 0.00 0.13 0.00 0.00 -0.25 0.00 0.00 0.07 0.00 0.00 -0.39 0.00 0.00 0.14 0.00 0.00 0.35 -0.30 0.00 0.12 0.30 0.00 0.12 0.00 0.00 0.63 0.00 0.00 0.09 -0.07 0.05 0.00 0.10 0.03 0.00 0.10 0.03 0.00 0.22 -0.16 0.00 0.01 0.00 0.00 -0.25 0.01 0.00 0.04 -0.34 0.00 0.35 -0.19 0.00 0.35 -0.19 0.00 -0.40 -0.22 0.00 -0.37 0.23 0.00 0.15 0.12 0.00 -0.03 -0.15 0.00 0.00 -0.14 0.00 -0.13 0.04 0.00 0.08 -0.04 0.00 -0.21 -0.03 0.00 0.08 0.25 0.00 -0.31 0.09 -0.01 -0.31 0.09 0.01 -0.43 -0.36 0.00 -0.40 0.30 0.00 0.06 0.00 0.00 0.34 -0.07 0.00 -0.19 0.00 0.00 -0.25 -0.21 0.00 -0.13 0.16 0.00 -0.01 0.20 0.00 -0.47 -0.42 0.00 -0.07 -0.25 0.00 -0.07 -0.25 0.00 0.07 0.32 0.00 0.06 0.08 0.00 0.12 0.09 0.00 0.02 0.18 0.00 -0.12 0.18 0.00 -0.05 -0.03 0.00 -0.17 -0.23 0.00 -0.04 -0.31 0.00 -0.38 -0.35 0.00 0.22 -0.11 0.01 0.22 -0.11 -0.01 0.09 -0.13 0.00 0.08 -0.54 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 0.02 0.00 0.00 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