Gaussian 09 GINC-KIMIK2020 CBGUSER 000013130 EM64L-G09RevD.01 21-Apr-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 106.98206099999999 0 1 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:4.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4618.inp" -scrdir="/scratch/" chk=000013130.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 000013130 1 2 3 4 5 6 7 8 9 10 11 31 16 16 16 16 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 2 3 4 6 6 6 2 3 4 5 6 10 11 7 8 9 1.619 1.617 1.617 1.5008 1.4172 0.9809 0.9808 1.0931 1.0928 1.0928 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 2 3 3 4 1 1 1 2 2 2 7 7 8 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 3 4 5 4 5 5 6 10 11 7 8 9 8 9 9 103.7312 102.9064 114.9735 103.3015 115.3149 114.9799 118.4813 118.9342 118.9374 108.4712 110.4483 110.4433 108.6506 108.6579 110.1129 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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 10 10 10 11 11 11 7 8 9 53.1797 -54.2164 -179.9949 175.3702 -77.53 48.7596 -173.8356 78.4419 -48.0611 -179.6884 61.3392 -60.7101 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 47 100 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= 1244 LenP2D= 4493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 8.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.01449 0.02852 0.03162 0.09111 0.10379 0.10918 0.12909 0.13326 0.14899 0.15999 0.16001 0.16047 0.17001 0.19793 0.21319 0.27050 0.33772 0.34489 0.34493 0.35025 0.43407 0.47605 0.48079 0.51217 0.51286 0.74559 RFO step: Lambda=-8.15474523D-08. 1 2 3 0.00141947 0.00000399 0.00000000 0.00000416 0.00000098 0.00000098 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 3.20905 3.26166 3.26285 2.99066 2.80923 1.87071 1.87086 2.07747 2.08498 2.08478 1.77455 1.77797 2.02949 1.77377 2.03416 2.03164 2.09938 1.99552 1.99395 1.81660 1.92390 1.92338 1.93271 1.93307 1.93128 0.91342 -0.91395 -3.14158 2.36564 -2.08687 0.14046 -2.32817 2.12703 -0.10193 3.13437 1.06121 -1.07548 0.00002 0.00004 0.00007 -0.00001 -0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00006 0.00004 0.00003 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00004 0.00041 0.00040 0.00000 0.00013 0.00005 0.00005 -0.00002 -0.00003 -0.00003 -0.00019 -0.00024 0.00013 0.00032 -0.00001 -0.00002 -0.00019 -0.00014 -0.00012 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00004 0.00007 -0.00015 -0.00001 0.00434 0.00411 0.00433 -0.00427 -0.00409 -0.00430 0.00004 0.00005 0.00004 0.00003 -0.00004 0.00004 0.00002 -0.00018 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00021 0.00010 -0.00003 0.00020 0.00007 -0.00011 0.00002 0.00007 -0.00008 0.00005 -0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00012 -0.00006 0.00002 0.00126 0.00137 0.00143 0.00088 0.00102 0.00085 0.00041 0.00040 0.00038 -0.00002 0.00037 0.00045 0.00002 -0.00005 0.00007 0.00008 -0.00001 -0.00003 -0.00003 -0.00041 -0.00014 0.00010 0.00052 0.00005 -0.00013 -0.00017 -0.00007 -0.00020 0.00005 -0.00005 -0.00002 0.00000 -0.00004 0.00006 0.00019 -0.00020 0.00001 0.00560 0.00548 0.00575 -0.00339 -0.00307 -0.00346 0.00045 0.00045 0.00042 3.20904 3.26204 3.26329 2.99068 2.80918 1.87079 1.87093 2.07746 2.08495 2.08475 1.77415 1.77782 2.02960 1.77429 2.03421 2.03151 2.09921 1.99545 1.99376 1.81665 1.92386 1.92336 1.93271 1.93303 1.93134 0.91361 -0.91416 -3.14157 2.37124 -2.08139 0.14621 -2.33156 2.12396 -0.10538 3.13482 1.06166 -1.07506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000027 0.003967 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.444875e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 2 3 4 6 6 6 2 3 4 5 6 10 11 7 8 9 1.6982 1.726 1.7266 1.5826 1.4866 0.9899 0.99 1.0993 1.1033 1.1032 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 3 3 4 1 1 1 2 2 2 7 7 8 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 3 4 5 4 5 5 6 10 11 7 8 9 8 9 9 101.6745 101.87 116.2814 101.6296 116.5489 116.4044 120.2859 114.3346 114.2451 104.0835 110.2316 110.2017 110.7362 110.7567 110.6539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 10 10 10 11 11 11 7 8 52.335 -52.3657 -179.999 135.5411 -119.5689 8.0478 -133.3942 121.8699 -5.84 179.5864 60.8028 -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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 106.98206099999999 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:4.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;/rC:;;;;;;;;;;; 0.000000 1.619005 0.000000 1.617015 2.545339 0.000000 1.617027 2.530899 2.536276 0.000000 1.500780 2.631580 2.634849 2.629980 0.000000 2.611089 1.417161 2.974704 2.965498 3.920146 0.000000 3.532687 2.045690 3.959905 3.949492 4.677265 1.093113 0.000000 2.878538 2.069978 3.363381 2.594995 4.250831 1.092849 1.775748 0.000000 2.873569 2.069867 2.600538 3.357417 4.247691 1.092785 1.775776 1.791600 0.000000 2.260878 3.468675 0.980876 2.949448 2.917680 3.928187 4.932492 4.213743 3.507174 0.000000 2.260881 3.455285 2.956576 0.980820 2.907628 3.922424 4.923812 3.502524 4.215747 3.058926 0.000000 4.3170320 2.4776145 2.4582498 -9.95231 -6.51471 -4.73026 -4.73023 -4.73018 -1.05340 -0.98421 -0.97743 -0.91611 -0.67575 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0.00614 0.11300 -0.15097 0.01397 -0.13149 -0.03262 0.05479 0.01650 0.02733 -0.02109 0.00794 -0.00420 0.01837 0.00843 -0.05928 0.07228 0.10385 0.07526 -0.00080 -0.06408 -0.17895 0.38351 0.22096 0.09372 0.02186 0.25787 -0.50430 -0.31856 0.10745 0.26573 0.83221 -0.17777 -0.43842 0.37154 0.21874 -0.33904 0.26157 -0.19920 -0.20572 0.31528 0.00764 0.01556 -0.01718 -0.00631 -0.00483 -0.00649 0.01116 -0.00267 -0.01690 -0.00087 0.00009 0.00058 -0.00051 -0.00010 -0.00017 -0.00020 0.00145 -0.00113 -0.00132 0.00130 0.00317 -0.01342 -0.01508 -0.00380 0.03241 -0.06362 -0.07400 0.03126 -0.01122 -0.03321 0.04647 0.00378 -0.02283 0.02081 0.00723 -0.03905 -0.02389 0.01530 0.03246 0.65307 -0.88583 0.46326 -0.75960 0.41821 0.73762 0.36916 -0.27265 0.01528 0.09525 0.06861 0.16184 -0.11754 -0.29682 0.18818 0.35530 0.17300 -0.15073 -0.15137 -0.07516 0.15669 0.22955 -0.18988 -0.19835 -1.02939 1.52324 0.57472 -0.28179 -0.68699 -0.46181 -0.10694 0.07970 0.17342 0.26107 -0.23991 0.21470 0.11973 0.02210 -0.36642 0.04493 0.13587 -0.07427 -0.08042 0.01077 -0.04378 0.00229 -0.00153 0.02189 -0.01628 0.00000 0.00011 0.00020 0.00002 0.00011 0.00013 0.00006 0.00004 -0.00013 0.00009 0.05748 -0.04961 0.10397 -0.03757 0.06922 -0.14409 0.17754 0.05810 -0.02917 0.03420 0.08529 0.02602 0.08002 0.01483 -0.00028 -0.04671 0.02827 0.00988 -0.00722 0.10735 0.15397 0.00399 -0.13076 -0.04462 -0.04834 0.01035 0.02870 -0.02075 -0.01096 0.00490 0.01751 0.00720 -0.05936 -0.07436 0.10317 0.07454 -0.00642 0.06556 -0.17308 -0.36836 0.25315 0.08875 -0.02492 0.27034 0.29927 -0.50394 -0.07458 0.42948 -0.72746 -0.30280 -0.43201 0.37244 -0.19573 -0.36331 -0.24922 -0.19469 -0.21025 0.32146 -0.00949 0.01416 -0.01785 -0.00636 -0.00513 0.00593 0.01111 -0.00264 -0.01734 -0.00088 0.00009 -0.00051 0.00059 -0.00009 -0.00018 -0.00017 0.00145 0.00010 -0.00182 0.00116 0.00308 -0.01119 0.01683 -0.00381 0.03232 -0.06228 0.07501 0.03152 -0.01082 0.03314 0.04750 0.00314 0.02377 0.02096 -0.01126 -0.03836 0.02520 0.01462 -0.03377 0.63055 0.93536 0.38338 -0.75571 0.24078 -0.86230 0.27409 -0.26077 0.01471 -0.09189 -0.06519 0.16353 -0.12528 -0.29388 -0.19435 0.35637 0.16743 -0.16090 0.13819 -0.07531 -0.13825 0.24664 -0.17775 0.19936 -1.07324 -1.05241 1.18922 0.18829 -0.80120 0.34523 -0.01591 0.05890 0.17839 -0.25269 -0.25640 -0.22048 0.11692 0.02887 -0.35885 -0.05989 0.12741 -0.07455 -0.08063 0.00972 0.04410 0.00338 -0.00083 0.02116 -0.01630 1 P 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74216 1.22747 0.95156 1.03026 1.03294 0.09361 1.83427 1.83191 1.82985 0.16379 0.16519 0.16600 0.61663 0.58312 0.55883 0.22592 0.25022 0.27538 1.13224 0.85953 0.93021 0.92815 0.98134 1.17182 1.32860 0.19002 0.43938 0.52579 1.13215 0.85970 0.92134 0.93338 1.16057 1.14655 1.20820 0.44546 0.41392 0.47137 1.13216 0.85970 0.92143 0.93339 1.15929 1.21028 1.14582 0.44669 0.47237 0.41325 1.13259 0.85912 0.96123 0.98058 1.05281 1.11974 1.20705 0.37704 0.41673 0.49024 1.17426 0.81439 0.74884 0.66447 0.76801 0.91283 0.99394 0.08303 0.16977 0.17803 0.51477 0.24116 0.51559 0.23599 0.51573 0.23661 0.46577 0.12493 0.46605 0.12549 -0.8137 -4.7657 0.5404 4.8648 -38.7611 -42.6452 -42.4205 -9.3123 1.1312 -0.0158 2.5145 -1.3696 -1.1449 -9.3123 1.1312 -0.0158 -24.7922 -8.5815 1.7772 6.1184 -14.7788 1.6694 7.3558 -4.0649 -0.0344 0.1465 -394.3334 -162.3185 -167.4161 -29.8517 3.3125 -17.4802 3.4874 4.9732 -4.7831 -89.4158 -82.9926 -44.7948 0.7245 -1.2847 -13.0399 0 0 0 0 0 0 0 0 0 0 0 106.98206099999999 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:4.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;/rC:;;;;;;;;;;; 0.000000 1.698158 0.000000 1.725997 2.654995 0.000000 1.726624 2.659169 2.676154 0.000000 1.582587 2.787158 2.815214 2.813566 0.000000 2.764037 1.486581 3.110809 3.116235 4.149483 0.000000 3.637195 2.052766 4.081426 4.081962 4.839056 1.099350 0.000000 3.027217 2.135800 3.498968 2.727268 4.478688 1.103322 1.812405 0.000000 3.032976 2.135344 2.728307 3.514464 4.482071 1.103216 1.812541 1.814683 0.000000 2.316717 3.443653 0.989938 3.367398 2.891692 4.051862 4.970639 4.484498 3.626012 0.000000 2.316300 3.435175 3.382337 0.990014 2.885579 4.047895 4.956610 3.616528 4.498134 3.889936 0.000000 3.8726987 2.2361757 2.2105300 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 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 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= 1239 LenP2D= 4421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 9.94D-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 -682.365888426290 -682.271362432962 0.094525993327 -682.575124951345 -0.303762518383 -681.686968774012 0.888156177333 -682.674267069296 -0.987298295284 -682.741723831807 -0.067456762511 -682.742109537601 -0.000385705794 -682.742244812432 -0.000135274830 -682.742248174957 -0.000003362526 -682.742248770308 -0.000000595351 -682.742301402677 -0.000052632369 -682.742301469296 -0.000000066619 -682.742301426626 0.000000042670 -682.742301485499 -0.000000058873 -682.742301485775 -0.000000000275 -682.742301485859 -0.000000000084 -682.742301485857 0.000000000002 -682.742301486 17 6.812002435565e+02 -2.334602821989e+03 6.114135506081e+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. -3.20114591e-01 -1.87496369e+00 2.12619779e-01 1 2 3 4 5 6 7 8 9 10 11 15 8 8 8 8 6 1 1 1 1 1 -0.002420942 0.016002247 -0.000923460 -0.009435666 0.028194000 -0.004133317 -0.009764132 -0.042143157 -0.043594958 -0.009523401 -0.031813219 0.052360941 0.068123687 0.048856278 -0.005814004 -0.033625107 -0.011923235 0.001250439 -0.001195216 0.005752210 -0.000668629 -0.001769296 -0.005150666 0.006505636 -0.001907747 -0.006518491 -0.005240482 0.000799241 -0.001258300 -0.005430050 0.000718578 0.000002333 0.005687883 0.068123687 0.022936815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -682.770585291228 -682.770614144487 -0.000028853259 -682.770611576000 0.000002568487 -682.770615001579 -0.000003425579 -682.770615046974 -0.000000045395 -682.770615088411 -0.000000041438 -682.770615095528 -0.000000007117 -682.770615095596 -0.000000000068 -682.770615095596 0.000000000000 -682.770615096 9 6.802724462158e+02 -2.298452712355e+03 5.941234131750e+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 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 -76.539991 -18.810534 -18.810447 -18.808013 -18.766186 -9.959554 -6.508646 -4.725067 -4.724735 -4.724648 -1.005312 -0.953344 -0.948177 -0.899046 -0.662056 -0.594811 -0.507037 -0.480127 -0.430219 -0.409139 -0.397699 -0.370261 -0.340956 -0.325935 -0.297195 -0.296734 -0.264457 -0.263476 -0.256742 -0.075513 0.000846 0.009547 0.033777 0.064692 0.073411 0.094179 0.118714 0.169507 0.170361 0.237974 0.243743 0.297218 0.378054 0.399869 0.406657 0.451523 0.536565 0.556989 0.603305 0.628011 0.653194 0.695761 0.716939 0.758857 0.766381 0.810960 0.827825 0.844107 0.879205 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0.00011 -0.00027 0.00088 -0.00028 0.00000 -0.00024 0.00182 -0.00011 0.00155 0.00135 0.00493 -0.01667 -0.00923 0.00007 0.02709 -0.06234 0.08676 0.03913 -0.01985 0.02646 0.03988 -0.03639 0.03138 0.04516 -0.01396 -0.01064 -0.00629 0.01047 -0.01367 0.29057 0.25806 0.48803 0.80214 1.04277 0.30126 0.61846 0.01481 -0.08443 -0.00389 -0.10006 0.16371 -0.14136 -0.25185 0.29349 -0.31325 -0.23566 -0.19200 -0.16065 -0.04850 -0.00844 0.28077 -0.03671 -0.08787 -0.74063 -1.22365 0.54204 1.05346 -0.07052 -0.41350 -0.67746 0.10471 0.07142 -0.12755 -0.16779 0.26761 -0.00124 -0.13717 -0.22961 0.07759 -0.10163 -0.08728 -0.10559 0.01160 0.04856 0.02346 -0.01029 0.00558 -0.02155 1 P 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74226 1.22733 0.95343 1.02866 1.05414 0.18990 1.83163 1.82854 1.82857 0.16435 0.16591 0.16611 0.58498 0.54112 0.53733 0.20141 0.25261 0.30313 1.13243 0.85938 0.94121 0.94684 0.94295 1.13764 1.32308 0.23354 0.45799 0.53360 1.13236 0.85952 0.93751 0.95020 1.14389 1.18031 1.11403 0.44920 0.50203 0.41018 1.13236 0.85952 0.93761 0.95020 1.14940 1.23942 1.04905 0.45348 0.54216 0.36549 1.13276 0.85900 0.97190 0.99770 0.99792 1.10952 1.19739 0.38293 0.44595 0.51122 1.17439 0.81438 0.75228 0.68031 0.71244 0.92217 0.98544 0.07507 0.16938 0.18893 0.51107 0.24491 0.51026 0.24012 0.51028 0.23970 0.46666 0.13053 0.46669 0.13072 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O O C H H H H H 1.398606 -0.508652 -0.679231 -0.678696 -0.606295 -0.474777 0.244018 0.249626 0.250011 0.402807 0.402582 0.00000 -4.16226039e-01 -9.35247044e-01 1.19009278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0579 -2.3772 0.3025 2.6195 -38.8490 -48.0559 -36.8314 -6.6170 0.7521 1.3988 2.3964 -6.8105 4.4140 -6.6170 0.7521 1.3988 -34.5091 17.1266 1.1471 -0.8724 -8.1583 0.7581 13.0110 -1.4878 -2.6683 1.7684 -437.6366 -198.1878 -148.8912 -24.3815 2.0940 -2.9203 4.2914 5.3643 1.9078 -101.3410 -84.3077 -55.6014 2.2728 -3.9020 -15.1009 0 -682.7706151 5.711E-9 3.922E-5 1.7816994,-5.0634217,3.2817223,-4.9196119,0.5591511,1.0399477 C01 [X(C1H5O4P1)] -0.416226 -0.935247 0.1190093 @ 0.000035638 0.000039299 -0.000016739 -0.000065901 0.000001498 0.000001584 -0.000086774 0.000041622 -0.000074746 0.000009774 -0.000099936 0.000030825 -0.000013600 0.000009094 -0.000005701 0.000055075 0.000005525 -0.000002133 -0.000011374 -0.000018962 -0.000007083 0.000001770 0.000003775 -0.000000848 0.000001102 -0.000006344 0.000005635 0.000057139 -0.000047627 0.000038697 0.000017151 0.000072058 0.000030510 106.98206099999999 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:4.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000013130 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(CH5O4P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.98206099999999 0 1 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:4.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31630.inp" -scrdir="/scratch/" chk=000013130-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 000013130 1 2 3 4 5 6 7 8 9 10 11 31 16 16 16 16 12 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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| 0.000091 0.000041 0.017597 0.007400 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.783648e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 341.2862598473 78 176 78 29 29 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 0 106.98206099999999 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:4.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;/rC:;;;;;;;;;;; 0.000000 1.698158 0.000000 1.725998 2.654995 0.000000 1.726625 2.659169 2.676154 0.000000 1.582586 2.787158 2.815215 2.813565 0.000000 2.764038 1.486581 3.110809 3.116234 4.149483 0.000000 3.637195 2.052766 4.081426 4.081961 4.839055 1.099350 0.000000 3.027217 2.135800 3.498968 2.727268 4.478687 1.103322 1.812404 0.000000 3.032976 2.135343 2.728306 3.514463 4.482071 1.103216 1.812541 1.814684 0.000000 2.316716 3.443653 0.989937 3.367397 2.891692 4.051862 4.970639 4.484497 3.626011 0.000000 2.316300 3.435174 3.382337 0.990015 2.885578 4.047894 4.956609 3.616527 4.498133 3.889936 0.000000 CH5O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 106.98206099999999 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:4.1,6.4/rA:11P4OOOO1CHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3;s4;/rC:;;;;;;;;;;; 3.8726985 2.2361762 2.2105304 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= 4421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 9.94D-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 -682.385995829373 -682.192842700001 0.193153129372 -682.480984243556 -0.288141543556 -681.750258012272 0.730726231285 -682.740553470258 -0.990295457986 -682.768972449466 -0.028418979208 -682.770245190279 -0.001272740813 -682.770619005738 -0.000373815459 -682.770627704941 -0.000008699203 -682.770628283263 -0.000000578322 -682.770621802829 0.000006480434 -682.770621885673 -0.000000082844 -682.770621870707 0.000000014966 -682.770621890551 -0.000000019844 -682.770621890603 -0.000000000052 -682.770621890781 -0.000000000177 -682.770621890788 -0.000000000007 -682.770621891 17 6.802723967588e+02 -2.298452630538e+03 5.941233520412e+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=5649663. 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= 3.95D-15 2.78D-09 XBig12= 7.24D+01 3.47D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.95D-15 2.78D-09 XBig12= 3.77D+01 1.85D+00. 33 vectors produced by pass 2 Test12= 3.95D-15 2.78D-09 XBig12= 1.02D-01 7.54D-02. 33 vectors produced by pass 3 Test12= 3.95D-15 2.78D-09 XBig12= 3.12D-05 9.09D-04. 22 vectors produced by pass 4 Test12= 3.95D-15 2.78D-09 XBig12= 2.73D-09 1.06D-05. 6 vectors produced by pass 5 Test12= 3.95D-15 2.78D-09 XBig12= 4.70D-13 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 1.92D-15 Solved reduced A of dimension 160 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 56.469 0.029 42.720 2.854 0.040 40.419 98.267 0.122 68.867 17.178 0.075 80.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT123.600S 2017-04-21T02:32:53.000+02:00 -76.53999 -18.81053 -18.81045 -18.80802 -18.76619 -9.95955 -6.50865 -4.72507 -4.72474 -4.72465 -1.00531 -0.95335 -0.94818 -0.89905 -0.66206 -0.59481 -0.50704 -0.48013 -0.43022 -0.40914 -0.39770 -0.37026 -0.34096 -0.32593 -0.29720 -0.29673 -0.26446 -0.26348 -0.25674 -0.07552 0.00085 0.00955 0.03377 0.06469 0.07342 0.09417 0.11871 0.16951 0.17037 0.23798 0.24374 0.29721 0.37801 0.39993 0.40664 0.45150 0.53657 0.55698 0.60330 0.62802 0.65319 0.69576 0.71693 0.75885 0.76639 0.81096 0.82781 0.84412 0.87919 0.89438 0.92639 0.99542 1.09646 1.09931 1.32902 1.40655 1.53978 1.71571 4.56319 4.56336 4.67130 6.07565 22.48397 41.36413 41.39317 41.46116 41.52534 166.41333 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O O C H H H H H 1.398559 -0.508608 -0.679213 -0.678698 -0.606310 -0.474779 0.244018 0.249632 0.250011 0.402806 0.402583 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 P O O O O C 1.398559 -0.508608 -0.276407 -0.276115 -0.606310 0.268882 0.00000 3.69712914e-01 -8.41559929e-03 9.62009411e-01 5.64685345e+01 2.86693199e-02 4.27200252e+01 2.85374174e+00 4.03697499e-02 4.04185640e+01 -223.3960 -7.7702 -0.0007 0.0011 0.0019 8.6393 11.1042 79.9625 100.7493 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 -223.3877 79.9071 100.7027 154.5855 194.6360 272.8328 273.6606 337.1570 354.8532 409.5765 608.4479 713.0631 719.5310 968.3220 985.8534 989.1490 1097.9345 1116.7833 1134.6375 1426.3851 1460.5607 1475.3989 2999.7400 3108.9755 3141.0088 3611.2242 3614.0013 1.2596 3.4141 2.1615 1.0535 2.4269 4.4240 2.9073 5.0248 8.5845 4.9747 10.4995 9.8118 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