Gaussian 09 GINC-KIMIK2033 CBGUSER 000035608 EM64L-G09RevD.01 5-May-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 158.3938 0 1 AuxInfo=1/0/N:7,6,1,2,3,5,4/E:(3,4,5)/CRV:1.3,6.2/rA:10ClClClNN2CC3HHH/rB:;;;;s1s2s3;s4s5s6;s4;s4;s5;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16647.inp" -scrdir="/scratch/" chk=000035608.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 000035608 1 2 3 4 5 6 7 8 9 10 35 35 35 14 14 12 12 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 1 1 1 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 1 2 3 4 4 4 5 5 6 6 6 6 7 8 9 7 10 7 1.7803 1.7797 1.7797 1.3753 1.0145 1.0142 1.3012 1.0259 1.5237 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 7 7 8 7 1 1 1 2 2 3 4 4 5 4 4 4 5 6 6 6 6 6 6 7 7 7 8 9 9 10 2 3 7 3 7 7 5 6 6 121.598 121.2735 117.1284 108.7324 109.0776 110.3967 108.5744 109.4478 111.6063 107.7293 122.0162 117.9146 120.0627 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 8 8 9 9 10 10 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 5 6 5 6 4 6 4 5 4 5 4 5 179.6478 0.5741 -0.4526 -179.5262 0.4789 179.5331 149.1017 -29.9908 28.8396 -150.2529 -91.3317 89.5758 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 44 100 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 10 10 10 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= 1830 NPrTT= 8409 LenC2= 1687 LenP2D= 5482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 5.67D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00893 0.02010 0.02577 0.03403 0.10420 0.11998 0.15060 0.16271 0.16551 0.19400 0.20455 0.24570 0.25374 0.25928 0.26301 0.28840 0.30487 0.39194 0.44398 0.45396 0.45516 0.51843 0.71252 RFO step: Lambda=-8.50094965D-08. 1 2 3 0.00223564 0.00000232 0.00000000 0.00000196 0.00000020 0.00000020 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 3.44485 3.58122 3.55448 2.62538 1.92561 1.92234 2.46886 1.96528 2.91805 2.12247 2.09019 2.06939 1.98870 1.89632 1.90994 1.97874 1.86808 1.91282 1.89479 2.25079 1.98102 2.05048 3.04125 -0.14775 -0.04832 3.04587 -0.01648 -3.10906 2.97349 -0.20965 0.85153 -2.33161 -1.18329 1.91675 -0.00006 -0.00005 0.00012 -0.00001 0.00000 -0.00002 -0.00007 -0.00006 0.00003 -0.00003 0.00003 0.00000 0.00005 -0.00003 -0.00001 0.00003 -0.00002 0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00025 0.00060 -0.00003 -0.00001 -0.00005 -0.00013 -0.00014 -0.00014 -0.00023 0.00029 -0.00004 0.00034 0.00007 -0.00016 0.00004 0.00003 0.00004 -0.00002 0.00009 -0.00015 0.00008 0.00170 0.00220 0.00135 0.00186 0.00037 -0.00015 0.00264 0.00307 0.00249 0.00293 0.00244 0.00288 -0.00020 -0.00024 0.00030 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00020 0.00004 -0.00003 0.00000 0.00008 0.00010 -0.00011 0.00023 -0.00021 0.00015 -0.00018 -0.00010 0.00006 0.00006 0.00017 0.00043 0.00010 0.00035 0.00008 -0.00019 0.00013 0.00035 -0.00026 -0.00004 0.00001 0.00023 -0.00017 -0.00050 0.00090 -0.00001 0.00000 -0.00005 -0.00015 -0.00017 0.00007 -0.00020 0.00026 -0.00004 0.00042 0.00016 -0.00027 0.00027 -0.00018 0.00019 -0.00020 -0.00001 -0.00010 0.00014 0.00188 0.00263 0.00145 0.00221 0.00045 -0.00033 0.00276 0.00342 0.00223 0.00289 0.00245 0.00311 3.44468 3.58072 3.55539 2.62537 1.92561 1.92230 2.46871 1.96511 2.91812 2.12227 2.09045 2.06935 1.98912 1.89648 1.90967 1.97901 1.86790 1.91301 1.89459 2.25077 1.98092 2.05061 3.04313 -0.14511 -0.04687 3.04807 -0.01603 -3.10940 2.97626 -0.20622 0.85377 -2.32871 -1.18084 1.91987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000036 0.007762 0.002236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.305563e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 4 4 4 5 5 6 6 6 6 7 8 9 7 10 7 1.8229 1.8951 1.881 1.3893 1.019 1.0173 1.3065 1.04 1.5442 -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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 7 7 8 7 1 1 1 2 2 3 4 4 5 4 4 4 5 6 6 6 6 6 6 7 7 7 8 9 9 10 2 3 7 3 7 7 5 6 6 121.6084 119.7591 118.5672 113.9442 108.651 109.4318 113.3735 107.033 109.5964 108.5633 128.9606 113.5041 117.4836 -DE/DX = 0.0|-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 = 0.0001|-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 8 8 9 9 10 10 1 1 2 2 3 4 4 4 4 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 5 6 5 6 4 6 4 5 4 5 4 174.251 -8.4652 -2.7685 174.5153 -0.9441 -178.1363 170.3687 -12.0119 48.7893 -133.5912 -67.7976 -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 0 158.3938 AuxInfo=1/0/N:7,6,1,2,3,5,4/E:(3,4,5)/CRV:1.3,6.2/rA:10ClClClNN2CC3HHH/rB:;;;;s1s2s3;s4s5s6;s4;s4;s5;/rC:;;;;;;;;;; 0.000000 2.899629 0.000000 2.923179 2.905773 0.000000 3.914413 2.942876 3.433298 0.000000 2.888938 3.905816 3.390870 2.341377 0.000000 1.780282 1.779691 1.779654 2.485003 2.449713 0.000000 2.686853 2.736055 2.672138 1.375315 1.301183 1.523696 0.000000 4.267161 2.527547 3.491727 1.014500 3.257815 2.664238 2.093516 0.000000 4.710944 3.919963 4.298400 1.014240 2.602436 3.426014 2.090078 1.730972 0.000000 3.877869 4.577880 4.194691 2.367814 1.025916 3.313059 1.898154 3.379465 2.199149 0.000000 1.4837869 1.3850680 1.2391996 -10.07893 -10.00833 -9.21887 -9.20897 -9.19965 -7.04495 -7.03541 -7.03052 -7.03008 -7.02654 -7.02044 -7.02014 -7.01110 -7.01038 -0.92497 -0.87527 -0.80826 -0.78565 -0.77458 -0.64556 -0.54325 -0.51373 -0.49781 -0.45469 -0.43623 -0.42246 -0.35660 -0.31940 -0.31483 -0.30042 -0.28497 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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 -100.73796 -100.72838 -100.71934 -14.03754 -13.98416 -10.07893 -10.00833 -9.21887 -9.20897 -9.19965 -7.04495 -7.03541 -7.03052 -7.03008 -7.02654 -7.02044 -7.02014 -7.01110 -7.01038 -0.92497 -0.87527 -0.80826 -0.78565 -0.77458 -0.64556 -0.54325 -0.51373 -0.49781 -0.45469 -0.43623 -0.42246 -0.35660 -0.31940 -0.31483 -0.30042 -0.28497 -0.27952 -0.26893 -0.22499 -0.21924 -0.06408 -0.06300 -0.02472 0.03531 0.03690 0.08815 0.11841 0.14755 0.20060 0.28897 0.29175 0.32371 0.34905 0.35039 0.37602 0.40999 0.43282 0.46218 0.47771 0.51629 0.54728 0.56777 0.58006 0.61309 0.63764 0.65842 0.69530 0.69764 0.71792 0.74056 0.76780 0.78867 0.86781 0.91258 0.93654 0.96858 0.97874 0.99607 1.11816 1.30223 1.41872 5.84732 5.85480 5.86561 5.86792 5.87620 5.88608 5.89171 5.89461 5.90415 8.54172 8.72081 8.76080 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0.01975 0.43036 0.37926 -0.14447 0.09504 -0.87738 0.66801 0.24849 -0.43037 -0.64294 -0.00280 -0.00203 0.00343 -0.00560 -0.00247 0.00863 0.01227 0.00678 -0.01444 0.00995 0.00307 -0.00041 -0.00432 0.00969 -0.00640 -0.01595 0.00193 0.00057 0.00001 0.00004 0.00001 0.00006 0.00039 0.00108 0.00180 0.00016 0.00132 0.00038 0.00176 -0.00026 -0.00020 -0.00033 0.00000 0.00058 0.00035 -0.00031 0.00032 0.00056 -0.01058 -0.03081 -0.00252 -0.00116 -0.00429 -0.05933 0.00048 -0.02614 -0.11241 0.00676 0.03372 0.16807 0.00095 0.02302 -0.01670 -0.03923 -0.03469 -0.03806 -0.00290 0.11980 -0.08154 0.03362 -0.15239 -0.09343 0.62105 -0.38886 -0.64073 1.35642 0.35385 -0.56715 0.97807 0.40684 0.88326 0.31052 0.41431 -0.56416 -0.19695 -0.41403 -0.02964 -0.05703 0.06784 0.20030 0.10348 -0.60533 -0.04291 -0.84175 0.55735 0.12369 0.35728 0.20064 0.13796 0.02465 -1.00583 -0.09376 -1.49532 0.46741 -1.04782 0.77937 -1.25044 -0.25272 0.12947 0.77489 -0.01351 -0.00157 0.01450 -0.04235 0.01433 -0.02774 -0.05842 -0.05316 -0.08595 -0.12873 -0.02710 0.07925 -0.05161 -0.06084 -0.02813 -0.01394 -0.02616 -0.00483 0.01629 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 9 H 1S 2S 10 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74387 1.22397 0.97475 1.01090 1.09715 0.89807 1.80140 1.78810 1.79797 0.22698 0.22839 0.22732 0.91187 0.73865 0.86735 0.87830 0.58733 0.79847 0.74386 1.22399 0.97460 1.01100 1.09105 0.90281 1.80046 1.78890 1.79863 0.22716 0.22827 0.22728 0.89794 0.74911 0.87549 0.89064 0.60977 0.81362 0.74386 1.22398 0.97465 1.01112 1.09369 0.90172 1.80166 1.80324 1.78279 0.22716 0.22674 0.22894 0.91261 0.93605 0.66982 0.90363 0.91024 0.47151 1.15906 0.83138 0.81974 0.71144 0.97750 0.97065 1.21224 0.21167 0.19209 0.54887 1.15982 0.83035 0.89187 0.77365 0.94211 1.07609 0.90264 0.04962 0.32406 0.32852 1.17454 0.81375 0.70676 1.01306 0.91561 0.80241 0.80384 0.21225 0.21157 0.16636 1.17445 0.81429 0.78141 0.13789 0.86768 0.86676 0.79984 -0.07054 0.08556 0.20208 0.48993 0.18853 0.49251 0.17332 0.51482 0.26919 2.6064 3.5951 -0.1073 4.4418 -53.6269 -61.9375 -63.1594 5.1890 -0.1733 0.1311 5.9477 -2.3629 -3.5847 5.1890 -0.1733 0.1311 97.3914 14.7369 1.7830 20.6260 5.6186 -1.2171 17.2418 -2.2170 -3.1831 -0.3969 -533.7968 -466.8125 -364.4895 11.3656 -2.7984 23.2424 0.6253 -6.6672 0.2680 -173.7661 -168.8887 -143.1823 -0.3780 5.0604 -1.6228 0 0 0 0 0 0 0 0 0 0 158.3938 AuxInfo=1/0/N:7,6,1,2,3,5,4/E:(3,4,5)/CRV:1.3,6.2/rA:10ClClClNN2CC3HHH/rB:;;;;s1s2s3;s4s5s6;s4;s4;s5;/rC:;;;;;;;;;; 0.000000 3.020614 0.000000 3.023661 3.036063 0.000000 4.072760 3.047511 3.218651 0.000000 2.930533 3.889424 3.669367 2.433011 0.000000 1.822936 1.895099 1.880952 2.454735 2.439942 0.000000 2.817982 2.817586 2.787782 1.389292 1.306462 1.544164 0.000000 4.379490 2.646874 3.117962 1.018987 3.327700 2.602847 2.110072 0.000000 4.900221 4.009929 4.084770 1.017261 2.719327 3.402204 2.089957 1.750575 0.000000 3.963381 4.664516 4.462564 2.605391 1.039982 3.367793 1.972625 3.610022 2.480559 0.000000 1.3819995 1.3151640 1.1800192 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= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 1830 NPrTT= 8409 LenC2= 1679 LenP2D= 5416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 6.76D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1566.98820366265 -1566.17895364908 0.809250013573 -1566.90852585298 -0.729572203899 -1567.13820743905 -0.229681586072 -1567.13493502789 0.003272411157 -1567.15150710903 -0.016572081137 -1567.15922881036 -0.007721701330 -1567.15950229736 -0.000273487007 -1567.15952444018 -0.000022142821 -1567.15952576491 -0.000001324722 -1567.15970464359 -0.000178878681 -1567.15970481172 -0.000000168128 -1567.15970469035 0.000000121367 -1567.15970483488 -0.000000144533 -1567.15970484389 -0.000000009004 -1567.15970484394 -0.000000000057 -1567.15970484395 -0.000000000008 -1567.15970484396 -0.000000000006 -1567.15970484 18 1.563014784772e+03 -4.797456045938e+03 1.126947245576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13726927. IVT= 49770 IEndB= 49770 NGot= 939524096 MDV= 926720552 LenX= 926720552 LenY= 926710111 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02544784e+00 1.41441353e+00 -4.22043657e-02 1 2 3 4 5 6 7 8 9 10 17 17 17 7 7 6 6 1 1 1 -0.014539155 -0.025368068 -0.013638889 -0.014658575 0.034233271 -0.018713072 -0.012812660 0.000668594 0.037997023 -0.007923658 0.023388705 0.002834284 -0.011225051 -0.015333495 -0.000013009 0.026163272 -0.012783990 -0.002632037 0.020647440 -0.000595303 -0.007675504 -0.001450915 0.004618845 -0.001184792 0.002076197 -0.002772804 0.001181554 0.013723105 -0.006055754 0.001844442 0.037997023 0.015245067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1567.17417013810 -1567.17424285771 -0.000072719607 -1567.17424272030 0.000000137412 -1567.17424345681 -0.000000736510 -1567.17426718799 -0.000023731183 -1567.17426715112 0.000000036868 -1567.17426692781 0.000000223313 -1567.17426738419 -0.000000456382 -1567.17426739960 -0.000000015408 -1567.17426740017 -0.000000000574 -1567.17426740022 -0.000000000042 -1567.17426740022 -0.000000000004 -1567.17426740 12 1.562459874570e+03 -4.766060456824e+03 1.111727660920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13726927. IVT= 49770 IEndB= 49770 NGot= 939524096 MDV= 926720552 LenX= 926720552 LenY= 926710111 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 -100.727740 -100.724920 -100.724911 -14.041893 -13.998214 -10.085847 -10.019552 -9.206442 -9.203650 -9.203553 -7.032805 -7.030794 -7.030196 -7.018450 -7.018035 -7.015357 -7.015247 -7.015077 -7.014553 -0.908254 -0.846436 -0.809949 -0.765070 -0.764755 -0.644183 -0.541315 -0.511533 -0.498862 -0.437419 -0.422646 -0.415009 -0.352263 -0.309591 -0.304943 -0.296031 -0.280858 -0.278634 -0.269103 -0.231437 -0.229849 -0.096898 -0.086069 -0.042693 0.012907 0.037410 0.079192 0.105710 0.137344 0.190812 0.284725 0.293107 0.317890 0.350808 0.356432 0.363138 0.407703 0.427498 0.451606 0.474492 0.519872 0.548532 0.559857 0.583543 0.603233 0.630748 0.651585 0.693376 0.694763 0.725613 0.742825 0.775459 0.797997 0.859109 0.912577 0.934610 0.949242 0.957660 0.995778 1.086997 1.288155 1.414323 5.845430 5.848433 5.865118 5.874282 5.882223 5.893565 5.895357 5.900481 5.904550 8.536733 8.671364 8.732140 22.346202 22.498563 31.410496 31.508988 217.406181 217.548140 217.617911 137.016955 137.016870 137.016964 22.046699 22.047414 15.961471 15.959411 21.398205 21.398264 21.398274 20.478814 20.477559 20.478475 20.497469 20.498143 20.497932 20.498117 20.498271 20.499136 1.876784 2.346837 2.079219 3.139196 3.165654 2.126797 2.053132 1.499837 1.670220 1.913745 1.866839 1.968392 1.553664 2.309835 2.319589 2.344653 2.460721 2.510008 2.626117 1.862701 1.851553 3.005646 2.355122 2.677385 2.296193 1.349803 1.460667 1.406157 2.081730 1.525093 1.136637 1.569215 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 9 H 1S 2S 10 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74388 1.22395 0.97505 1.01057 1.10212 0.90089 1.79979 1.78575 1.80092 0.22715 0.22874 0.22719 0.89069 0.70647 0.90320 0.86079 0.57014 0.88057 0.74387 1.22397 0.97476 1.01159 1.09150 0.91388 1.80046 1.79060 1.79549 0.22763 0.22863 0.22811 0.89257 0.76455 0.82877 0.91922 0.70898 0.79050 0.74388 1.22396 0.97479 1.01155 1.09368 0.91068 1.80155 1.80217 1.78275 0.22750 0.22734 0.22941 0.90726 0.91647 0.66312 0.92955 0.92754 0.53502 1.15907 0.83140 0.81923 0.71440 0.98311 0.96128 1.20615 0.20087 0.18240 0.53736 1.15984 0.83034 0.89288 0.77793 0.96129 1.05137 0.89694 0.07833 0.31168 0.33399 1.17489 0.81363 0.72142 0.98205 0.88228 0.75255 0.74036 0.18829 0.21009 0.16868 1.17450 0.81435 0.78208 0.16363 0.85722 0.86105 0.79611 -0.02683 0.07593 0.19367 0.48543 0.18135 0.49142 0.17795 0.50166 0.26520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N N C C H H H 0.162145 0.064923 0.091772 -0.595279 -0.294578 -0.634238 0.308282 0.333210 0.330628 0.233136 0.00000 1.24792725e+00 1.17473566e+00 1.44891304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1719 2.9859 0.3683 4.3717 -53.1917 -61.1171 -63.9952 4.7639 0.7387 0.3021 6.2429 -1.6824 -4.5605 4.7639 0.7387 0.3021 99.8419 8.8889 5.6319 22.0554 1.1561 1.4349 17.9791 -2.0047 1.6091 0.0566 -539.7040 -494.8094 -396.6002 5.7313 -1.9390 23.3136 -6.5664 -8.3745 -8.5563 -174.7702 -175.8602 -153.9092 1.4243 7.8813 -4.4325 0 -1567.1742674 6.716E-9 5.818E-5 4.6414698,-1.2508269,-3.3906429,3.5418684,0.5491865,0.2245843 C01 [X(C2H3Cl3N2)] 1.2479273 1.1747357 0.1448913 @ 0.000025989 0.000039546 0.000036443 -0.000017539 -0.000056749 0.000049192 -0.000022429 0.000011159 0.000120771 0.000057012 -0.000018178 0.000001078 0.000057052 0.000103388 0.000012786 -0.000005481 -0.000047267 -0.000221987 0.000010844 -0.000041228 0.000023635 -0.000033489 -0.000005575 0.000001678 -0.000024718 0.000027547 -0.000012871 -0.000047241 -0.000012643 -0.000010725 158.3938 AuxInfo=1/0/N:7,6,1,2,3,5,4/E:(3,4,5)/CRV:1.3,6.2/rA:10ClClClNN2CC3HHH/rB:;;;;s1s2s3;s4s5s6;s4;s4;s5;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000035608 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C2H3Cl3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.3938 0 1 AuxInfo=1/0/N:7,6,1,2,3,5,4/E:(3,4,5)/CRV:1.3,6.2/rA:10ClClClNN2CC3HHH/rB:;;;;s1s2s3;s4s5s6;s4;s4;s5;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17144.inp" -scrdir="/scratch/" chk=000035608-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 000035608 1 2 3 4 5 6 7 8 9 10 35 35 35 14 14 12 12 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 2 2 0 0 1 1 1 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| 0.000249 0.000074 0.007926 0.003441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.833834e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 524.6986625105 100 216 100 40 40 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 158.3938 AuxInfo=1/0/N:7,6,1,2,3,5,4/E:(3,4,5)/CRV:1.3,6.2/rA:10ClClClNN2CC3HHH/rB:;;;;s1s2s3;s4s5s6;s4;s4;s5;/rC:;;;;;;;;;; 0.000000 3.020614 0.000000 3.023661 3.036063 0.000000 4.072760 3.047511 3.218651 0.000000 2.930533 3.889424 3.669367 2.433011 0.000000 1.822936 1.895099 1.880952 2.454735 2.439942 0.000000 2.817982 2.817586 2.787782 1.389293 1.306462 1.544164 0.000000 4.379490 2.646874 3.117963 1.018987 3.327701 2.602847 2.110073 0.000000 4.900222 4.009929 4.084770 1.017260 2.719328 3.402204 2.089957 1.750574 0.000000 3.963380 4.664516 4.462564 2.605391 1.039982 3.367792 1.972625 3.610022 2.480560 0.000000 C2H3Cl3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 158.3938 AuxInfo=1/0/N:7,6,1,2,3,5,4/E:(3,4,5)/CRV:1.3,6.2/rA:10ClClClNN2CC3HHH/rB:;;;;s1s2s3;s4s5s6;s4;s4;s5;/rC:;;;;;;;;;; 1.3819996 1.3151640 1.1800193 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= 1830 NPrTT= 8409 LenC2= 1679 LenP2D= 5416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 6.76D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -1567.00990552566 -1566.08738486113 0.922520664530 -1566.89524521370 -0.807860352568 -1567.15713769724 -0.261892483542 -1567.14609647083 0.011041226410 -1567.16493958103 -0.018843110199 -1567.17389667218 -0.008957091142 -1567.17415295610 -0.000256283929 -1567.17420337222 -0.000050416117 -1567.17420487431 -0.000001502090 -1567.17426660549 -0.000061731177 -1567.17426672454 -0.000000119049 -1567.17426664004 0.000000084492 -1567.17426678591 -0.000000145868 -1567.17426680586 -0.000000019945 -1567.17426680648 -0.000000000626 -1567.17426680652 -0.000000000036 -1567.17426680653 -0.000000000010 -1567.17426681 18 1.562459900561e+03 -4.766060636945e+03 1.111727807067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727087. IVT= 49930 IEndB= 49930 NGot= 939524096 MDV= 926720392 LenX= 926720392 LenY= 926709951 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= 5050 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 939523892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13679081. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 7.27D-15 3.03D-09 XBig12= 1.74D+02 5.75D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 7.27D-15 3.03D-09 XBig12= 5.90D+01 1.48D+00. 30 vectors produced by pass 2 Test12= 7.27D-15 3.03D-09 XBig12= 6.05D-01 1.48D-01. 30 vectors produced by pass 3 Test12= 7.27D-15 3.03D-09 XBig12= 8.10D-04 3.86D-03. 27 vectors produced by pass 4 Test12= 7.27D-15 3.03D-09 XBig12= 3.52D-07 7.85D-05. 7 vectors produced by pass 5 Test12= 7.27D-15 3.03D-09 XBig12= 6.72D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 7.27D-15 3.03D-09 XBig12= 1.25D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 157 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.158 2.038 76.584 -1.020 -0.285 56.294 88.705 9.989 171.211 -3.444 -1.267 105.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT143.800S Fri May 5 12:43:50 2017 -100.72774 -100.72491 -100.72491 -14.04190 -13.99821 -10.08585 -10.01955 -9.20644 -9.20364 -9.20355 -7.03281 -7.03078 -7.03020 -7.01845 -7.01804 -7.01536 -7.01523 -7.01508 -7.01454 -0.90825 -0.84643 -0.80995 -0.76507 -0.76476 -0.64418 -0.54131 -0.51153 -0.49886 -0.43742 -0.42264 -0.41501 -0.35226 -0.30959 -0.30494 -0.29603 -0.28086 -0.27863 -0.26910 -0.23144 -0.22985 -0.09690 -0.08607 -0.04269 0.01291 0.03741 0.07919 0.10571 0.13734 0.19080 0.28470 0.29307 0.31790 0.35080 0.35642 0.36314 0.40768 0.42749 0.45161 0.47450 0.51986 0.54854 0.55987 0.58353 0.60326 0.63075 0.65159 0.69338 0.69478 0.72561 0.74283 0.77544 0.79799 0.85911 0.91258 0.93462 0.94924 0.95766 0.99577 1.08699 1.28811 1.41431 5.84541 5.84842 5.86513 5.87426 5.88222 5.89357 5.89535 5.90046 5.90453 8.53674 8.67137 8.73213 22.34620 22.49856 31.41049 31.50898 217.40618 217.54814 217.61792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl N N C C H H H 0.162153 0.064964 0.091775 -0.595266 -0.294573 -0.634292 0.308245 0.333222 0.330634 0.233139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl Cl N N C C 0.162153 0.064964 0.091775 0.068589 -0.061435 -0.634292 0.308245 0.00000 -1.54139089e+00 -7.60969033e-01 -5.50047385e-02 6.01577467e+01 2.03784186e+00 7.65844295e+01 -1.02019414e+00 -2.84818343e-01 5.62936022e+01 -7.8415 0.0018 0.0036 0.0039 5.8936 15.4220 34.9539 181.2204 193.7026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8020 181.2198 193.7026 259.1815 262.4781 285.7384 368.1163 386.6255 389.7692 439.5442 543.8910 564.6062 732.9882 772.5076 817.9509 922.7715 1022.8612 1055.7347 1356.3024 1610.4135 1645.5011 3351.0806 3530.1031 3678.1609 5.0646 8.7862 12.6369 10.1248 14.8831 11.8925 1.0477 12.7638 6.1821 1.3266 2.7585 5.4636 8.4914 9.0570 1.2811 6.0141 1.5545 1.6380 3.5455 1.5921 2.4665 1.0775 1.0460 1.1037 0.0036 0.1700 0.2794 0.4007 0.6041 0.5721 0.0836 1.1241 0.5533 0.1510 0.4808 1.0262 2.6880 3.1845 0.5050 3.0173 0.9582 1.0756 3.8427 2.4327 3.9348 7.1289 7.6799 8.7975 6.3423 2.9011 2.5548 4.2490 3.6886 1.6157 3.2653 3.2425 4.6882 175.0609 43.5331 116.2063 114.7477 163.5319 200.7964 41.6502 104.7087 9.3066 78.5329 51.8674 188.2969 17.0028 40.2226 37.2290 17 17 17 7 7 6 6 1 1 1 -0.01 -0.02 -0.09 0.01 -0.06 0.05 0.00 0.08 0.02 -0.01 0.00 -0.32 0.00 0.01 0.39 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.69 -0.01 -0.01 -0.24 0.01 0.03 0.43 -0.10 0.07 0.13 -0.16 -0.06 0.10 0.30 -0.07 0.00 -0.08 0.08 -0.29 0.03 0.03 -0.21 -0.03 -0.01 0.09 -0.02 0.02 -0.07 -0.13 0.06 -0.29 -0.08 0.15 -0.55 0.04 0.06 -0.48 -0.23 0.15 -0.13 0.26 -0.13 0.17 -0.04 -0.24 -0.12 -0.14 0.26 0.12 0.19 0.15 0.05 -0.02 -0.02 -0.04 0.01 0.12 0.03 -0.28 0.21 0.25 -0.11 0.41 0.12 0.22 0.30 0.17 0.17 0.17 0.00 -0.15 -0.10 0.21 -0.09 -0.12 -0.20 0.28 -0.12 0.01 -0.22 0.04 0.02 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