Gaussian 09 GINC-KIMIK2119 CBGUSER 000160470 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 72.02289999999999 0 1 AuxInfo=1/0/N:5,4,3,1,2/CRV:1.3,5.1/rA:9OO1NNC3HHHH/rB:;;s3;s1s2s3;s3;s4;s4;s1;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15848.inp" -scrdir="/scratch/" chk=000160470.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160470 1 2 3 4 5 6 7 8 9 16 16 14 14 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 1 1 2 3 3 3 4 4 5 9 5 4 5 6 7 8 1.3629 0.981 1.2273 1.3811 1.3797 1.0149 1.0192 1.0191 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 5 4 4 5 3 3 7 1 1 2 1 3 3 3 4 4 4 5 5 5 9 5 6 6 7 8 8 2 3 3 111.7875 121.0869 117.9558 120.9573 106.8463 106.8506 106.023 121.9801 114.0137 124.0062 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 9 9 5 5 6 6 4 4 6 6 1 1 3 3 3 3 3 3 3 3 5 5 4 4 4 4 5 5 5 5 2 3 7 8 7 8 1 2 1 2 0.0 180.0 123.437 -123.4185 -56.5566 56.5879 180.0 0.0 -0.0066 179.9934 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 38 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 3858 LenC2= 731 LenP2D= 2968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 1.05D-02 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01547 0.01758 0.01934 0.01969 0.02181 0.05402 0.13315 0.15708 0.16157 0.16220 0.21553 0.24972 0.26400 0.39494 0.44476 0.45434 0.47533 0.49873 0.51621 0.53678 0.92915 RFO step: Lambda=-1.80738618D-05. 1 2 3 0.00422012 0.00001915 0.00000000 0.00007808 0.00007575 0.00007575 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 2.67024 1.87211 2.37095 2.66322 2.60801 1.92789 1.94247 1.94241 1.89113 2.14063 2.04928 2.09328 1.95149 1.95217 1.96746 2.16683 1.90718 2.20914 -0.00385 -3.13687 1.11294 -1.11245 -2.02906 2.02874 3.13717 0.00441 -0.00401 -3.13677 -0.00110 -0.00001 0.00163 0.00088 0.00017 -0.00032 -0.00076 -0.00072 -0.00035 -0.00024 0.00006 0.00018 0.00082 0.00058 -0.00121 0.00036 -0.00058 0.00022 0.00025 -0.00033 -0.00024 0.00026 -0.00022 0.00028 0.00032 -0.00028 0.00030 -0.00030 -0.00063 -0.00008 0.00031 0.00168 -0.00022 -0.00032 0.00123 0.00127 -0.00046 0.00061 -0.00148 0.00088 -0.00365 -0.00410 -0.01125 0.00074 -0.00015 -0.00070 0.00432 -0.00569 -0.01004 0.01058 -0.00965 0.01097 0.00556 -0.00472 0.00517 -0.00511 -0.00113 0.00025 0.00151 0.00194 0.00020 -0.00053 -0.00123 -0.00121 -0.00102 -0.00159 0.00041 0.00118 0.00413 0.00381 -0.00250 0.00044 -0.00137 0.00092 0.00009 0.00027 0.00149 -0.00158 0.00135 -0.00171 -0.00046 -0.00026 -0.00032 -0.00012 -0.00176 0.00017 0.00182 0.00362 -0.00002 -0.00085 0.00000 0.00006 -0.00148 -0.00099 -0.00107 0.00206 0.00063 -0.00014 -0.01349 0.00123 -0.00147 0.00027 0.00439 -0.00541 -0.00864 0.00910 -0.00839 0.00935 0.00511 -0.00498 0.00486 -0.00524 2.66848 1.87228 2.37277 2.66684 2.60799 1.92704 1.94247 1.94247 1.88965 2.13964 2.04821 2.09533 1.95211 1.95203 1.95396 2.16806 1.90571 2.20941 0.00054 3.14091 1.10430 -1.10334 -2.03746 2.03809 -3.14091 -0.00058 0.00085 3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001629 0.000593 0.009043 0.004224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.263731e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 1 2 3 3 3 4 4 5 9 5 4 5 6 7 8 1.413 0.9907 1.2547 1.4093 1.3801 1.0202 1.0279 1.0279 -DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0016|-DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0007 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 5 4 4 5 3 3 7 1 1 2 1 3 3 3 4 4 4 5 5 5 9 5 6 6 7 8 8 2 3 3 108.3538 122.6491 117.4151 119.9358 111.812 111.8513 112.7269 124.1501 109.2736 126.5743 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = 0.0006|-DE/DX = -0.0012|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 9 9 5 5 6 6 4 4 6 1 1 3 3 3 3 3 3 3 5 5 4 4 4 4 5 5 5 2 3 7 8 7 8 1 2 1 -0.2204 180.2706 63.7667 -63.7385 -116.2566 116.2382 -180.2534 0.2526 -0.2296 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003 1 0 0 0 0 0 0 0 0 0 72.02289999999999 AuxInfo=1/0/N:5,4,3,1,2/CRV:1.3,5.1/rA:9OO1NNC3HHHH/rB:;;s3;s1s2s3;s3;s4;s4;s1;/rC:;;;;;;;;; 0.000000 2.266196 0.000000 2.300317 2.303004 0.000000 3.592015 2.784108 1.381097 0.000000 1.362911 1.227312 1.379668 2.403877 0.000000 2.484789 3.203478 1.014934 2.061976 2.091452 0.000000 4.131181 3.491141 1.939590 1.019181 3.053546 2.328843 0.000000 4.131134 3.490941 1.939593 1.019113 3.053440 2.329046 1.628100 0.000000 0.981018 2.380604 3.154568 4.344004 1.952550 3.453103 4.923186 4.923098 0.000000 11.2230712 3.9886750 2.9893046 -1.02964 -0.94448 -0.92050 -0.75270 -0.58194 -0.53666 -0.47844 -0.47435 -0.39698 -0.39087 -0.33253 -0.26699 -0.22706 -0.22628 -0.21634 0.00913 0.03609 0.04462 0.08490 0.12314 0.14501 0.17401 0.25567 0.27251 0.28801 0.38023 0.38974 0.43766 0.49982 0.50327 0.52578 0.53781 0.57762 0.61163 0.63717 0.66763 0.79018 0.79553 0.82100 0.84425 0.90975 0.92189 0.93900 1.04878 1.22021 1.37928 1.57681 1.64966 22.32965 31.37989 31.44996 41.45674 41.53553 1 2 3 4 5 6 7 8 9 10 11 12 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0.02143 0.16438 -0.00016 -0.28990 -0.11899 0.32378 0.00010 2.79177 -0.70587 1.46990 0.19801 0.00014 0.00023 -0.81327 0.45598 -1.34507 0.31411 0.25044 -0.00007 -1.10514 -0.00059 -1.09393 -0.20770 0.00175 0.79401 0.01919 -0.57760 1.82506 -0.74136 -1.83987 1.08587 -0.08107 0.20597 -0.11203 -0.17104 0.02554 0.00098 -0.00207 0.00119 0.00068 -0.00111 -0.01010 0.00075 0.00721 -0.01976 -0.01658 -0.01436 -0.00001 -0.01103 0.00000 -0.02386 0.16608 0.00000 -0.00001 0.00089 0.01608 0.00000 -0.07624 -0.13414 0.23227 0.00014 0.32300 0.05398 2.13943 -0.00040 -0.86873 0.46806 1.15912 -0.16845 -0.00010 0.00005 -0.41411 -1.05892 -0.34568 -0.65813 0.12052 -0.00006 -0.53891 -0.00003 -0.09356 -1.14782 -0.00204 -0.86915 -0.93054 -0.47640 -0.76262 0.03428 0.80068 1.79655 0.05013 -0.07235 0.02775 -0.04798 0.21784 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00628 -0.00001 0.11648 0.00000 0.00000 -0.02945 -0.05933 -0.00113 0.00000 0.44395 0.00000 -0.00001 0.00004 0.07472 -0.00006 -0.00001 0.00024 1.48671 -0.00007 0.00000 0.00001 0.00006 0.06907 -0.73691 -0.00003 0.00004 -0.00009 0.00001 -0.00003 -0.48655 0.00059 -1.44077 0.00007 -0.00029 0.21821 -0.00055 -0.00002 -0.00008 -0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00011 -0.00013 -0.00019 0.01991 0.05415 -0.05157 -0.09387 0.11281 0.22539 -0.00016 -0.06493 0.00001 -0.02896 0.04316 -0.00002 0.00242 -0.12457 -0.03284 -0.00001 0.02334 -0.05995 0.14141 0.00002 -0.06070 0.00170 -0.10067 0.00001 0.04229 -0.10273 -0.02786 -0.03620 -0.00003 0.00001 0.12641 -0.09682 -0.32437 0.02452 -0.18620 -0.00001 -0.29390 -0.00010 0.66082 0.31210 -0.00002 -0.11369 -0.49516 -0.85728 -0.42706 0.47293 0.11062 0.17429 0.00952 0.00335 0.01069 -0.00162 0.00773 -0.00014 0.00054 0.00017 0.00053 0.00045 0.00876 -0.03863 -0.01504 -0.00490 0.02767 0.12144 -0.00011 -0.04172 0.00001 -0.02763 0.04014 -0.00003 0.00466 -0.24095 -0.04760 -0.00007 0.18414 -1.04492 1.44855 0.00044 -1.25115 -0.01046 0.34782 -0.00002 1.01524 -0.48948 -0.34290 0.00621 0.00005 -0.00003 0.38589 -0.14216 -0.42633 0.16630 -1.10343 0.00020 0.23682 0.00016 -1.94472 -2.25836 -0.00100 -0.18512 0.06316 -0.07228 0.23116 -0.56956 -0.28349 -0.11801 -0.01402 -0.02691 -0.00585 -0.00573 -0.02022 -0.00002 0.00001 -0.00013 0.00004 -0.00011 0.00920 0.05383 -0.04908 0.11049 -0.08012 0.03093 0.20976 -0.10990 -0.08942 -0.01440 -0.00147 0.05372 -0.10326 0.05404 -0.00638 0.05133 -0.04166 -0.07026 -0.03637 -0.09656 0.03439 -0.05900 -0.01767 -0.06129 0.04761 0.06980 0.02158 0.03097 -0.18417 -0.15263 0.05373 0.03859 -0.22927 0.03213 -0.00935 -0.12312 -0.19427 -0.04527 0.11827 0.06708 -0.96031 -0.69976 0.24603 0.11080 -0.27109 -0.69236 0.05614 -0.08768 0.00557 -0.00238 -0.01372 0.00179 -0.00051 0.00021 0.00000 0.00026 0.00202 0.00080 -0.00304 -0.00553 0.00763 0.01891 -0.03077 0.02021 0.14640 -0.07883 -0.07625 -0.00095 -0.01210 0.07249 -0.11013 0.02446 0.01003 0.16117 -0.36620 -0.87090 -0.52683 -1.51988 0.52464 -0.45131 -0.10637 -0.09212 0.35545 0.10126 0.21828 -0.09205 -0.77790 -0.30142 -0.09659 0.45181 -0.66330 0.01425 0.52008 -0.40925 0.18977 0.07339 0.14168 -0.18910 1.58814 1.23868 -0.47817 0.17078 -0.11725 -0.04460 -0.15895 0.07191 -0.03519 -0.07567 -0.06489 -0.01690 0.00128 -0.00002 0.00001 -0.00013 0.00004 -0.00011 0.00920 0.05384 -0.04908 0.11051 -0.08016 0.03087 -0.21012 -0.10920 0.08941 -0.01441 -0.00146 -0.05370 0.10110 0.05801 -0.00640 -0.05135 -0.04166 -0.07019 -0.03640 0.09653 0.03437 -0.05901 -0.01763 0.06131 0.04760 0.06979 0.02161 0.03100 0.18417 0.15272 0.05379 0.03858 -0.22924 0.03215 -0.00931 0.12311 -0.19427 0.04510 0.11802 0.06690 0.95672 -0.70460 0.24664 0.11074 -0.27108 -0.69234 0.05614 -0.08771 0.00557 -0.00237 -0.01372 0.00179 -0.00051 0.00021 0.00000 0.00026 0.00202 0.00080 -0.00304 -0.00554 0.00763 0.01891 -0.03080 0.02016 -0.14666 -0.07833 0.07624 -0.00095 -0.01210 -0.07248 0.10910 0.02872 0.01002 -0.16123 -0.36613 -0.87033 -0.52732 1.52020 0.52462 -0.45184 -0.10645 0.09230 0.35567 0.10129 0.21830 -0.09192 0.77809 0.30174 -0.09616 0.45183 -0.66336 0.01437 0.51978 0.40926 0.18952 -0.07327 0.14187 -0.18869 -1.58167 1.24681 -0.47921 0.17091 -0.11734 -0.04469 -0.15896 0.07192 -0.03519 -0.07570 -0.06490 -0.01690 0.00127 0.00028 0.00001 -0.00013 0.00002 0.00024 0.09016 -0.08213 -0.04625 0.06309 0.19043 -0.08055 -0.00020 -0.11355 -0.00001 -0.10723 -0.10851 0.00000 -0.00016 0.00818 -0.01582 0.00000 0.18941 -0.03589 -0.06474 -0.00001 -0.03736 -0.07781 0.02330 -0.00001 -0.13635 -0.06523 -0.03128 -0.04799 -0.00002 -0.00001 0.18635 0.16923 0.10488 -0.17635 0.14178 -0.00002 -0.48051 -0.00016 0.03702 -0.25560 0.00082 0.44961 0.92097 -0.62356 -0.16433 -0.22158 -0.52049 0.36278 -0.01029 0.00395 -0.00690 -0.02564 0.00365 0.00043 -0.00018 0.00106 0.00057 0.00018 0.00429 -0.00479 0.01158 0.02363 0.08982 -0.03221 -0.00014 -0.08115 -0.00001 -0.04856 -0.07802 0.00000 -0.00029 0.01467 0.01110 0.00001 1.17018 -0.30115 -0.77330 -0.00011 -0.61247 -0.34490 -0.26971 -0.00001 -0.90856 0.11383 -0.60995 -0.07154 -0.00003 -0.00008 0.30967 -0.23884 0.31559 0.12460 0.01360 0.00003 1.38496 0.00046 -0.71715 0.97689 -0.00167 -0.76696 -0.79382 -0.18294 -0.96449 -0.04032 0.43187 -0.19356 -0.00447 -0.07074 0.01332 -0.00846 0.01052 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13222 0.85958 0.94449 0.85706 0.98747 1.20868 1.29778 0.19685 0.42555 0.52855 1.13247 0.85925 0.97439 0.82465 1.29593 1.04576 1.06345 0.44821 0.21322 0.38943 1.15903 0.83142 0.82286 0.65018 0.90506 0.97030 1.26004 0.09053 0.19042 0.51657 1.15949 0.83085 0.86339 0.79707 0.83679 1.21378 0.97571 0.10811 0.50942 0.14985 1.17446 0.81454 0.80595 0.08986 0.83918 0.86533 0.79380 0.09697 0.10636 0.15392 0.49802 0.18901 0.51067 0.20867 0.51070 0.20862 0.47343 0.13462 -1.3831 4.0192 -0.0002 4.2505 -17.6886 -33.8962 -28.1313 -5.5309 0.0005 0.0008 8.8834 -7.3242 -1.5593 -5.5309 0.0005 0.0008 6.1973 6.8153 -0.0005 -4.6456 5.5971 -0.0012 -1.9573 -1.3962 0.0007 -0.0014 -210.4739 -123.6480 -28.0347 -17.1237 0.0024 -3.0824 0.0006 0.0010 -0.0002 -82.6918 -49.5067 -26.2638 0.0027 -0.0007 -0.7705 0 0 0 0 0 0 0 0 0 72.02289999999999 AuxInfo=1/0/N:5,4,3,1,2/CRV:1.3,5.1/rA:9OO1NNC3HHHH/rB:;;s3;s1s2s3;s3;s4;s4;s1;/rC:;;;;;;;;; 0.000000 2.358225 0.000000 2.277876 2.354222 0.000000 3.626052 2.893567 1.409315 0.000000 1.413028 1.254650 1.380101 2.447340 0.000000 2.398173 3.245178 1.020194 2.085897 2.085837 0.000000 4.025630 2.961790 2.029605 1.027910 2.776863 2.758184 0.000000 4.023615 2.959350 2.030035 1.027878 2.777227 2.758477 1.711583 0.000000 0.990678 2.431270 3.128232 4.383359 1.964606 3.374179 4.686773 4.683464 0.000000 10.2073605 4.0165066 2.9317061 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 3858 LenC2= 731 LenP2D= 2974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 9.98D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -299.910600581541 -299.794759309992 0.115841271549 -300.020738833751 -0.225979523759 -300.061354679275 -0.040615845524 -300.073642379597 -0.012287700321 -300.076658799704 -0.003016420108 -300.076805292292 -0.000146492588 -300.076810092029 -0.000004799737 -300.076847724084 -0.000037632054 -300.076847580831 0.000000143252 -300.076847769359 -0.000000188528 -300.076847780402 -0.000000011043 -300.076847782245 -0.000000001843 -300.076847782419 -0.000000000174 -300.076847782426 -0.000000000007 -300.076847782427 -0.000000000001 -300.076847782 16 2.992102292683e+02 -1.068785028458e+03 2.879195090584e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371780. IVT= 29472 IEndB= 29472 NGot= 2818572288 MDV= 2817078201 LenX= 2817078201 LenY= 2817074396 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.44161833e-01 1.58127732e+00 -6.07847147e-05 1 2 3 4 5 6 7 8 9 8 8 7 7 6 1 1 1 1 0.011159775 0.040791175 0.000000010 0.004434708 -0.043726919 -0.000002030 0.031795930 0.024578226 -0.000001953 -0.022023855 0.000862666 0.000050496 -0.020611012 -0.006958610 0.000003266 0.010895362 0.008910465 -0.000002854 -0.008557589 -0.008735335 0.015176565 -0.008580370 -0.008715283 -0.015223662 0.001487052 -0.007006384 0.000000161 0.043726919 0.016448444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -300.096373840793 -300.096925332304 -0.000551491511 -300.096894574614 0.000030757690 -300.096947478449 -0.000052903835 -300.096950485316 -0.000003006866 -300.096950876607 -0.000000391291 -300.096968301770 -0.000017425163 -300.096968315022 -0.000000013252 -300.096968313772 0.000000001251 -300.096968317421 -0.000000003649 -300.096968317619 -0.000000000198 -300.096968317663 -0.000000000044 -300.096968317663 0.000000000000 -300.096968318 13 2.988648423059e+02 -1.063293692343e+03 2.853124728544e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371780. IVT= 29472 IEndB= 29472 NGot= 2818572288 MDV= 2817078201 LenX= 2817078201 LenY= 2817074396 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808172 -18.755575 -14.061998 -14.029981 -10.055009 -1.019364 -0.938883 -0.911620 -0.747741 -0.584831 -0.521269 -0.477773 -0.468211 -0.403670 -0.395768 -0.347026 -0.272788 -0.238963 -0.238418 -0.222977 -0.015220 0.027947 0.053088 0.079802 0.114503 0.138066 0.155657 0.230231 0.277911 0.285380 0.361880 0.382655 0.437058 0.474444 0.475857 0.519699 0.561529 0.574783 0.598389 0.627158 0.636034 0.783963 0.789324 0.813228 0.841952 0.900631 0.925014 0.927414 1.035962 1.203793 1.332130 1.568530 1.637400 22.306716 31.369874 31.431060 41.444399 41.513852 29.116994 29.117981 22.047852 22.050897 15.960440 2.423346 2.677659 2.255607 2.029691 1.892401 1.705056 1.317255 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-0.00008 0.07700 0.05726 -0.00040 -0.08012 -0.00028 -0.00015 0.00081 0.02976 0.00771 1.07712 -0.56751 -0.52683 -0.77272 0.00266 -0.29401 -0.20329 -0.02197 -0.74729 -0.68608 -0.35161 -0.03639 -0.39565 -0.04389 -0.08874 0.00105 0.10703 -0.19572 -0.05973 -0.00018 -0.00583 -0.89947 -1.58588 0.13258 -0.39955 -0.00680 1.02280 -0.10933 -1.03231 -0.18846 0.38103 -0.22976 -0.01081 -0.07170 -0.02093 -0.01541 0.00706 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.13234 0.85946 0.95083 0.88457 0.97855 1.17345 1.29929 0.21628 0.42071 0.53574 1.13253 0.85920 0.97577 0.83991 1.28203 1.02438 1.07494 0.45941 0.22274 0.40689 1.15909 0.83138 0.82457 0.66592 0.88382 0.98701 1.23813 0.09577 0.17146 0.48897 1.15934 0.83118 0.84410 0.75463 0.89603 1.17472 0.97920 0.24746 0.43386 0.19262 1.17458 0.81450 0.80911 0.12398 0.81997 0.86152 0.77741 0.11202 0.10222 0.16956 0.48759 0.16255 0.49656 0.19534 0.49653 0.19530 0.47389 0.13910 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O N N C H H H H -0.451224 -0.277809 -0.346112 -0.513135 0.235151 0.349853 0.308106 0.308167 0.387003 0.00000 -2.70916524e-02 3.64508191e-01 2.07640124e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0689 0.9265 0.0005 0.9290 -24.0274 -33.3652 -27.9662 1.5772 -0.0176 0.0033 4.4256 -4.9123 0.4868 1.5772 -0.0176 0.0033 29.0110 -2.9837 -0.0562 1.4651 -20.2657 -0.0452 -0.3781 -6.1275 -0.0128 -0.0094 -279.7368 -130.6847 -28.1167 36.6577 -0.1626 10.9038 -0.0144 0.0125 -0.0310 -92.5688 -49.3523 -29.5202 -0.0010 -0.0029 5.1688 0 -300.0969683 6.48E-9 7.423E-4 3.2902966,-3.6521893,0.3618927,1.1725841,-0.0130642,0.0024726 C01 [X(C1H4N2O2)] -0.0270917 0.3645082 0.0002076 @ -0.001068207 -0.000019561 0.000302364 -0.000137617 -0.001626615 0.000425747 0.001049606 0.001250462 0.000249561 -0.000165494 0.000294770 0.000150890 0.001166006 0.001310478 -0.001151520 -0.000112686 -0.000304834 0.000033280 -0.000360809 -0.000360485 -0.001231088 -0.000244672 -0.000401927 0.001177723 -0.000126130 -0.000142287 0.000043042 72.02289999999999 AuxInfo=1/0/N:5,4,3,1,2/CRV:1.3,5.1/rA:9OO1NNC3HHHH/rB:;;s3;s1s2s3;s3;s4;s4;s1;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000160470 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(CH4N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 72.02289999999999 0 1 AuxInfo=1/0/N:5,4,3,1,2/CRV:1.3,5.1/rA:9OO1NNC3HHHH/rB:;;s3;s1s2s3;s3;s4;s4;s1;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17051.inp" -scrdir="/scratch/" chk=000160470-Freq.chk nprocshared=8 mem=21GB #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 000160470 1 2 3 4 5 6 7 8 9 16 16 14 14 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001633 0.000743 0.010577 0.005315 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.513417e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 179.0193921754 58 136 58 20 20 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 72.02289999999999 AuxInfo=1/0/N:5,4,3,1,2/CRV:1.3,5.1/rA:9OO1NNC3HHHH/rB:;;s3;s1s2s3;s3;s4;s4;s1;/rC:;;;;;;;;; 0.000000 2.358226 0.000000 2.277876 2.354221 0.000000 3.626053 2.893567 1.409316 0.000000 1.413029 1.254650 1.380101 2.447340 0.000000 2.398173 3.245178 1.020194 2.085897 2.085837 0.000000 4.025630 2.961790 2.029605 1.027911 2.776863 2.758184 0.000000 4.023616 2.959350 2.030035 1.027878 2.777226 2.758478 1.711584 0.000000 0.990679 2.431271 3.128232 4.383360 1.964607 3.374179 4.686773 4.683465 0.000000 CH4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 72.02289999999999 AuxInfo=1/0/N:5,4,3,1,2/CRV:1.3,5.1/rA:9OO1NNC3HHHH/rB:;;s3;s1s2s3;s3;s4;s4;s1;/rC:;;;;;;;;; 10.2073596 4.0165057 2.9317055 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 3858 LenC2= 731 LenP2D= 2974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 9.98D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -299.942118035641 -299.834182060697 0.107935974945 -300.037434807731 -0.203252747035 -300.073904093631 -0.036469285900 -300.090964278043 -0.017060184412 -300.096691211590 -0.005726933547 -300.096941645587 -0.000250433997 -300.096950603114 -0.000008957527 -300.096966121977 -0.000015518863 -300.096965569616 0.000000552361 -300.096966195270 -0.000000625654 -300.096966213319 -0.000000018049 -300.096966213753 -0.000000000434 -300.096966214028 -0.000000000276 -300.096966214034 -0.000000000006 -300.096966214033 0.000000000001 -300.096966214 16 2.988648634907e+02 -1.063293694676e+03 2.853124727954e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371876. IVT= 29568 IEndB= 29568 NGot= 2818572288 MDV= 2817078105 LenX= 2817078105 LenY= 2817074300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572136 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2343429. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.53D-15 3.33D-09 XBig12= 5.17D+01 4.06D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.53D-15 3.33D-09 XBig12= 3.71D+01 1.51D+00. 27 vectors produced by pass 2 Test12= 2.53D-15 3.33D-09 XBig12= 1.79D-01 8.22D-02. 27 vectors produced by pass 3 Test12= 2.53D-15 3.33D-09 XBig12= 1.28D-04 2.03D-03. 17 vectors produced by pass 4 Test12= 2.53D-15 3.33D-09 XBig12= 1.18D-08 2.38D-05. 4 vectors produced by pass 5 Test12= 2.53D-15 3.33D-09 XBig12= 7.68D-13 1.75D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 129 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 31.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 41.697 -0.780 34.087 0.010 0.010 19.453 61.583 -0.278 70.839 0.016 0.056 26.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT58.400S Tue Sep 5 16:57:17 2017 -18.80817 -18.75557 -14.06200 -14.02998 -10.05501 -1.01936 -0.93888 -0.91162 -0.74774 -0.58483 -0.52127 -0.47777 -0.46821 -0.40367 -0.39577 -0.34702 -0.27279 -0.23896 -0.23842 -0.22298 -0.01522 0.02795 0.05309 0.07980 0.11450 0.13806 0.15566 0.23023 0.27792 0.28538 0.36188 0.38266 0.43705 0.47445 0.47585 0.51970 0.56152 0.57478 0.59840 0.62717 0.63604 0.78397 0.78933 0.81323 0.84194 0.90063 0.92501 0.92742 1.03597 1.20380 1.33213 1.56854 1.63739 22.30672 31.36987 31.43106 41.44441 41.51385 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O O N N C H H H H -0.451225 -0.277819 -0.346089 -0.513158 0.235167 0.349839 0.308108 0.308170 0.387006 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O O N N C -0.064219 -0.277819 0.003751 0.103120 0.235167 0.00000 -5.96631638e-02 -3.60594700e-01 -2.59940717e-05 4.16972723e+01 -7.79698962e-01 3.40870602e+01 9.80440624e-03 9.91454602e-03 1.94527760e+01 -18.1769 -13.7537 -0.0012 -0.0012 -0.0011 15.5352 170.9390 239.6957 252.5994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 170.8882 239.3260 252.5976 460.3770 476.0255 604.0459 626.0354 704.8810 714.3459 942.9607 1046.8093 1239.7448 1287.8564 1288.4365 1469.2962 1672.4578 1697.2881 3413.1229 3539.9255 3566.8010 3590.0941 4.7092 1.0813 4.0957 5.0462 1.0740 1.2056 6.4974 1.4832 5.5762 9.1767 2.0026 2.8781 1.1652 1.7694 1.7612 1.2231 4.0593 1.0419 1.1017 1.0789 1.0655 0.0810 0.0365 0.1540 0.6302 0.1434 0.2592 1.5003 0.4342 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