Gaussian 09 GINC-KIMIK2031 CBGUSER 000170565 EM64L-G09RevD.01 6-Sep-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 147.93489999999997 0 1 AuxInfo=1/0/N:5,6,4,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9BrOO1C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s2;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1234.inp" -scrdir="/scratch/" chk=000170565.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 000170565 1 2 3 4 5 6 7 8 9 79 16 16 12 12 12 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 2 2 3 4 4 5 6 4 5 9 6 5 6 7 8 1.8598 1.37 0.9731 1.2253 1.3381 1.483 1.0818 1.1035 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 1 1 5 2 2 4 3 3 4 2 4 4 4 5 5 5 6 6 6 9 5 6 6 4 7 7 4 8 8 107.6291 124.2584 118.8173 116.9243 125.5128 109.7686 124.7187 123.5626 120.7545 115.6829 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 1 1 6 6 1 1 5 5 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 7 2 7 2 7 3 8 3 8 0.0049 179.993 -0.0063 -179.9926 179.9804 -0.0059 0.0482 -179.9664 -179.9393 0.0461 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= 861 NPrTT= 4306 LenC2= 844 LenP2D= 3366. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T EigKep= 2.76D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00990 0.01948 0.02088 0.02661 0.02899 0.06846 0.12701 0.15840 0.16530 0.18921 0.21617 0.22111 0.23866 0.25030 0.32803 0.33422 0.35855 0.50037 0.53631 0.61221 0.90048 RFO step: Lambda=-1.88381825D-07. 1 2 0.00039945 0.00000010 0.00000008 0.00000002 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 3.70036 2.58856 1.88860 2.37606 2.59916 2.77184 2.06759 2.11878 1.93136 2.07433 2.07519 2.13366 2.21170 1.95207 2.11942 2.20834 2.11725 1.95760 0.00000 3.14159 0.00000 -3.14159 3.14158 0.00000 0.00003 3.14155 -3.14156 -0.00004 0.00001 0.00005 -0.00003 -0.00008 -0.00020 0.00006 0.00005 -0.00002 0.00014 -0.00002 -0.00009 0.00011 -0.00006 0.00007 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00003 0.00002 0.00000 -0.00007 0.00001 0.00002 0.00001 -0.00011 0.00005 0.00006 -0.00005 0.00007 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00005 0.00005 -0.00002 0.00008 -0.00013 -0.00013 -0.00033 0.00029 0.00012 -0.00009 0.00075 0.00012 -0.00048 0.00036 -0.00015 0.00023 -0.00008 -0.00022 0.00013 0.00009 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00014 -0.00012 0.00014 -0.00013 0.00002 0.00006 -0.00010 -0.00010 -0.00034 0.00022 0.00013 -0.00007 0.00076 0.00001 -0.00043 0.00042 -0.00021 0.00030 -0.00010 -0.00020 0.00014 0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00010 -0.00007 0.00009 -0.00008 3.70038 2.58863 1.88850 2.37595 2.59882 2.77206 2.06772 2.11871 1.93212 2.07434 2.07476 2.13408 2.21150 1.95237 2.11932 2.20814 2.11739 1.95766 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00013 3.14147 -3.14146 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000062 0.000960 0.000399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.729528e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 2 3 4 4 5 6 4 5 9 6 5 6 7 8 1.9581 1.3698 0.9994 1.2574 1.3754 1.4668 1.0941 1.1212 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 5 1 1 5 2 2 4 3 3 4 2 4 4 4 5 5 5 6 6 6 9 5 6 6 4 7 7 4 8 8 110.6588 118.8506 118.8998 122.2496 126.7212 111.8452 121.4336 126.5285 121.3094 112.1621 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 9 9 1 1 6 6 1 1 5 2 2 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 4 7 2 7 2 7 3 8 3 0.0001 -180.0004 -0.0002 180.0004 -180.0007 -0.0001 0.0017 179.9974 -179.9979 -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 0 147.93489999999997 AuxInfo=1/0/N:5,6,4,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9BrOO1C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s2;/rC:;;;;;;;;; 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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 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 -18.83838 -18.77055 -10.00792 -10.00040 -9.97138 -1.03136 -0.98308 -0.81744 -0.72991 -0.61913 -0.55767 -0.50089 -0.46910 -0.40406 -0.39864 -0.38068 -0.36168 -0.35616 -0.30758 -0.28773 -0.23558 -0.22031 -0.09905 -0.04839 -0.00655 0.01120 0.03972 0.04282 0.06911 0.09886 0.11699 0.17383 0.19737 0.21882 0.25323 0.30116 0.30909 0.32781 0.35101 0.37535 0.37584 0.40416 0.43991 0.44028 0.46936 0.50290 0.53525 0.56528 0.62523 0.69570 0.71807 0.75576 0.80340 0.80721 0.86297 0.89284 0.96531 1.05079 1.20801 1.57744 1.71791 8.03423 22.26625 22.48076 22.63493 41.43133 41.53411 0.00008 0.00009 -0.00049 -0.00040 -0.00003 0.01896 0.02262 0.45350 0.34469 -0.11021 -0.11070 -0.15613 -0.03698 -0.00024 0.11562 -0.00484 -0.00001 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0.03139 -0.00006 0.11549 0.00006 -0.08936 0.00029 -0.05499 -0.07260 0.00005 0.30642 -0.78714 0.09048 -1.04932 1.49710 -0.51251 -0.00117 0.57714 0.00071 -0.27165 0.26695 0.47052 -0.00295 -1.17402 -0.18333 -0.00097 0.88038 0.86256 1.25625 0.07901 0.00052 0.26949 -0.00111 0.93463 -0.52202 -0.82948 1.58880 1.03096 0.20275 -1.01084 0.55002 0.44757 1.31610 -1.21207 0.00708 0.16106 -0.17580 0.00756 0.17882 -0.00098 0.00269 0.00372 -0.00158 0.00147 0.01436 -0.03968 -0.01972 0.03811 -0.01715 0.01917 0.05109 -0.07498 0.00000 0.06465 -0.03970 0.00021 -0.09068 -0.00001 0.09134 -0.00002 0.10614 -0.00001 0.01189 -0.00017 0.28239 0.11558 0.00008 0.25948 -0.88436 0.02334 -0.13432 0.52188 -0.26630 -0.00015 2.67621 0.00316 1.73820 0.05648 -1.74095 0.01169 1.20705 0.81324 0.00404 -1.71849 -1.61235 -1.22271 -1.07566 -0.00001 -0.47209 0.00294 -2.93748 0.01237 -1.15459 -0.60423 -0.21851 0.04234 -1.85432 2.25547 -1.21823 -2.49126 0.16681 -0.11629 0.12872 0.03731 -0.01512 -0.27503 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00002 -0.00003 -0.00002 0.00007 0.04387 0.00004 0.00008 0.11174 0.00017 -0.07669 0.00000 -0.01687 -0.00004 -0.25417 0.00002 -0.57466 -0.00034 0.00012 -0.08190 -0.00020 -0.00017 -0.00034 -0.00056 0.00072 0.00116 0.84514 -0.00300 1.20287 -0.00062 0.00045 -0.00531 -0.79242 -0.00031 -0.00201 0.35763 0.00103 0.00133 0.00126 0.00053 -0.07222 -0.00180 -0.79390 0.00062 0.00059 0.00019 0.00065 0.00031 -0.00036 0.00083 -0.00101 0.00109 0.00141 -0.00012 0.00006 -0.00001 -0.00003 0.00005 0.00019 -0.00028 0.00001 -0.00035 -0.00036 -0.00051 0.02459 0.00157 0.02258 -0.08157 -0.10716 -0.06476 -0.09112 -0.19025 0.00029 -0.14091 0.08415 0.00010 -0.09642 0.00000 0.00641 0.00001 -0.00269 -0.00005 0.07768 0.00006 -0.05633 -0.01560 0.00000 0.01397 -0.10284 0.00586 0.00415 -0.11801 -0.09920 0.00025 -0.09374 -0.00005 0.15170 -0.05052 0.08766 -0.00060 -0.12120 -0.10207 -0.00050 -0.02337 0.01030 -0.05368 -0.14586 -0.00006 -0.04172 0.00024 -0.00580 0.00336 0.11980 0.11099 0.36276 -0.29607 0.69970 1.22327 0.32920 -0.35318 0.09259 0.03752 -0.00114 0.00201 0.01820 -0.00971 0.00183 -0.00068 0.00211 0.00239 0.00111 -0.00572 0.00811 -0.00934 0.00919 -0.03937 -0.00694 -0.06715 -0.07410 0.00020 -0.10199 0.07655 0.00007 -0.11300 0.00000 0.01574 0.00000 0.02213 -0.00017 0.21653 0.00021 -0.25258 -0.05209 0.00004 -0.05132 -0.56191 -0.60712 0.48701 -0.92204 -1.54790 0.00253 -1.12800 -0.00080 1.88233 -0.80128 1.29399 -0.00881 -0.26236 -0.60836 -0.00285 1.91311 -0.41447 -0.83080 -1.24911 -0.00033 -2.03521 0.00735 -0.29137 -0.52112 -0.79704 -1.53516 -1.29385 -0.03520 -1.66098 -3.30579 -1.22926 1.78280 0.51463 -0.15358 -0.02761 0.05843 -0.10050 0.10300 -0.00003 -0.00025 -0.00037 -0.00036 -0.00029 0.00150 0.03222 0.01080 -0.03940 0.07027 -0.14031 -0.12701 0.14921 0.00014 -0.07733 -0.07250 0.00003 -0.04529 -0.00005 -0.02452 0.00000 0.15891 0.00000 0.06181 0.00001 -0.00893 0.01132 0.00000 -0.06852 0.06302 -0.02714 0.04519 0.10983 0.05627 -0.00014 0.10708 0.00012 0.15518 -0.03681 0.00245 0.00006 -0.09869 -0.00981 -0.00004 -0.14112 0.04020 -0.08968 -0.08954 0.00006 -0.00651 0.00004 -0.17571 -0.17722 -0.17714 0.32720 0.15736 -0.20694 1.04313 -0.89048 0.30611 0.27367 0.11035 0.02927 0.00915 -0.00441 0.00949 0.01924 -0.00028 0.00115 0.00230 0.00219 0.00009 0.00347 -0.01930 -0.00999 0.01338 0.01314 -0.06366 -0.05787 0.04164 0.00018 -0.05279 -0.11088 0.00011 -0.09916 -0.00004 0.00015 -0.00003 0.29822 0.00009 0.23317 0.00015 0.03794 0.07616 0.00014 -0.50462 -0.04054 -0.78302 0.75178 1.00587 -0.10351 -0.00094 1.81055 0.00173 1.63581 0.10677 -1.02565 0.00721 0.37634 0.42326 0.00203 -0.99888 -1.25882 -0.90609 -0.87639 -0.00018 -0.41337 0.00294 -2.09778 -0.19264 0.25255 -1.64516 -0.41441 0.47000 -2.26764 2.36590 -0.97513 -1.36290 0.18003 -0.11876 -0.03983 0.08719 -0.02507 -0.12759 0.00024 0.00000 0.00018 -0.00001 0.00010 0.12974 -0.00559 -0.02827 0.07424 0.17492 0.09232 -0.10179 -0.07539 0.00004 -0.02305 0.08275 0.00016 -0.13670 0.00001 -0.00334 0.00000 -0.01470 -0.00001 0.02538 -0.00003 0.13730 0.00033 0.00003 0.09912 0.05574 -0.12000 -0.06648 -0.02064 0.11570 -0.00011 -0.01658 -0.00004 -0.01783 -0.05433 -0.04582 0.00041 -0.11930 0.02356 0.00010 -0.12666 0.01312 0.14761 0.19872 0.00002 -0.29813 0.00078 -0.04602 -0.42509 0.17889 0.07234 -0.21013 -1.21682 -0.26900 0.00565 -0.49542 0.36054 0.05394 -0.00751 0.00422 0.00031 -0.02190 0.01030 0.00066 0.00001 0.00017 0.00084 -0.00040 0.00464 -0.00101 0.00023 0.01628 0.07469 0.05790 -0.08257 -0.05942 0.00006 -0.02497 0.03562 0.00014 -0.10649 -0.00001 0.08299 0.00000 0.01054 0.00002 0.11141 -0.00017 0.91859 0.14476 0.00025 0.66716 0.39465 -1.26562 -0.51034 -0.18577 0.07166 -0.00018 0.09639 0.00017 -0.68173 -0.23567 -0.19891 0.00117 0.25429 -0.39455 -0.00180 -0.56237 0.11430 0.04166 0.12021 -0.00003 0.33442 -0.00145 0.30215 0.52025 -1.03731 -1.53906 0.95034 0.76795 1.02286 0.18847 0.35830 -0.21947 -0.71976 0.00823 -0.03064 0.01635 -0.02479 0.00048 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21404 0.80789 1.37375 0.93082 1.36957 0.50435 0.14253 0.53298 0.02278 0.01289 0.01862 1.13232 0.85941 0.95650 0.88458 1.10846 1.07717 1.27579 0.33202 0.22810 0.50627 1.13252 0.85915 0.97986 0.85005 1.13666 1.29989 0.94248 0.24125 0.38425 0.34311 1.17436 0.81409 0.74867 0.55345 0.94272 0.78883 0.88748 0.12969 -0.14704 0.30703 1.17446 0.81416 0.77983 0.40630 0.81133 0.96785 0.77534 0.04928 0.10078 0.18830 1.17458 0.81407 0.79796 0.42660 0.87291 0.95143 0.69190 0.07801 0.10661 0.16114 0.51406 0.21525 0.51505 0.30449 0.48617 0.16282 2.9507 -0.8330 0.0014 3.0660 -54.3677 -37.4756 -44.6698 3.7923 -0.0039 -0.0023 -8.8633 8.0288 0.8345 3.7923 -0.0039 -0.0023 12.1771 -48.0447 -0.0053 2.0706 -6.3806 0.0075 -2.6253 -16.4939 -0.0003 -0.0015 -647.9778 -367.0014 -50.9649 23.4525 -0.0099 -5.2571 -0.0073 0.0074 -0.0009 -150.6353 -99.5013 -81.0182 -0.0094 -0.0019 -0.2217 0 0 0 0 0 0 0 0 0 147.93489999999997 AuxInfo=1/0/N:5,6,4,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9BrOO1C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s2;/rC:;;;;;;;;; 0.000000 3.199393 0.000000 3.238952 4.880313 0.000000 1.958145 2.453808 2.434739 0.000000 2.885349 1.369809 3.663592 1.375414 0.000000 2.960063 3.785757 1.257356 1.466797 2.489240 0.000000 3.920776 2.046664 4.002670 2.158349 1.094120 2.745916 0.000000 3.952278 3.996041 2.074425 2.156240 2.626650 1.121208 2.407490 0.000000 2.610252 0.999403 4.934802 2.550286 1.959886 4.007473 2.887919 4.464784 0.000000 2.4433499 2.1310721 1.1382760 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= 67 67 67 67 67 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 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= 861 NPrTT= 4306 LenC2= 841 LenP2D= 3338. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T EigKep= 3.14D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 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= 67 67 67 67 67 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -279.461529979239 -279.392606137595 0.068923841644 -279.546032532972 -0.153426395377 -279.566031432943 -0.019998899971 -279.574033647230 -0.008002214287 -279.576001089328 -0.001967442098 -279.576155138952 -0.000154049624 -279.576164209728 -0.000009070777 -279.576165269686 -0.000001059958 -279.576165317856 -0.000000048170 -279.576165319786 -0.000000001931 -279.576165319876 -0.000000000089 -279.576165319881 -0.000000000005 -279.576165320 13 2.699230942562e+02 -1.036614327657e+03 2.939536190939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3514676. IVT= 32839 IEndB= 32839 NGot= 939524096 MDV= 936895477 LenX= 936895477 LenY= 936890547 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= 2278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.16089610e+00 -3.27708533e-01 5.56768861e-04 1 2 3 4 5 6 7 8 9 35 8 8 6 6 6 1 1 1 0.001843787 0.031972553 -0.000007978 0.005319225 -0.014800551 0.000005007 -0.045377937 0.018031479 -0.000014505 -0.035836736 -0.030898485 0.000025520 0.035586079 -0.011251227 -0.000013096 0.031102493 0.000657333 -0.000008296 -0.005402991 -0.007956932 0.000007840 0.006486526 -0.009637787 0.000009986 0.006279555 0.023883615 -0.000004477 0.045377937 0.018352877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -279.584742313913 -279.584758010021 -0.000015696108 -279.584755851935 0.000002158086 -279.584758623015 -0.000002771079 -279.584758705701 -0.000000082686 -279.584758718957 -0.000000013256 -279.584758726831 -0.000000007873 -279.584758726926 -0.000000000095 -279.584758726948 -0.000000000023 -279.584758726952 -0.000000000003 -279.584758727 10 2.695345343269e+02 -1.028834871590e+03 2.902975583876e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3514676. IVT= 32839 IEndB= 32839 NGot= 939524096 MDV= 936895477 LenX= 936895477 LenY= 936890547 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= 2278 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 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 -18.848645 -18.774080 -10.020973 -10.006232 -9.983470 -1.030752 -0.965590 -0.799063 -0.727416 -0.628509 -0.560014 -0.499440 -0.468158 -0.401858 -0.387898 -0.381432 -0.358785 -0.356668 -0.299347 -0.285153 -0.238990 -0.221820 -0.112064 -0.072469 -0.009880 0.001570 0.039533 0.043543 0.064360 0.093973 0.104847 0.163630 0.185495 0.207536 0.250336 0.299952 0.308536 0.326724 0.346861 0.362786 0.375772 0.401015 0.437952 0.444163 0.465749 0.470995 0.503592 0.563313 0.621993 0.695162 0.712897 0.758812 0.795289 0.806022 0.854513 0.883300 0.959198 1.037610 1.187068 1.572087 1.713505 7.505711 22.249150 22.475188 22.611724 41.419830 41.528097 29.116596 29.117377 15.957417 15.956898 15.955966 2.606775 2.665323 1.039355 1.308979 1.843070 1.681423 1.314397 1.398102 1.467179 1.440879 2.211912 1.777455 2.145613 1.147094 0.784165 1.538000 2.293290 2.030554 1.465486 1.789323 1.223353 0.315970 0.208584 0.921559 1.059402 1.650522 2.109471 1.442833 1.404607 1.260653 1.217895 1.315865 1.456306 1.770401 2.218908 1.461749 1.572566 1.588807 1.006000 2.076064 2.623362 3.317250 1.828147 2.669773 2.178587 2.672925 2.483039 2.681135 3.040194 2.915391 2.919385 2.441631 2.805584 2.692481 4.827197 5.096902 3.378593 57.396247 57.396966 57.383159 105.851041 105.842964 2.695345343269D+02 PT184.100S Wed Sep 6 08:33:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br O O C C C H H H 0.069786 -0.360618 -0.169219 -0.199279 -0.067633 -0.075199 0.270694 0.180461 0.351008 0.00000 -1.03075 -0.96559 -0.79906 -0.72742 -0.62851 -0.56001 -0.49944 -0.46816 -0.40186 -0.38790 -0.38143 -0.35879 -0.35667 -0.29935 -0.28515 -0.23899 -0.22182 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0.21000 0.00005 0.56910 0.02627 -0.18783 0.00003 0.20111 -0.29188 0.00000 0.45701 0.37900 0.04621 0.11526 0.00000 0.36137 -0.00010 0.46665 0.31883 -1.60232 -1.21312 -0.78793 0.31016 0.96024 0.18760 0.36682 -0.23836 -0.80877 0.00911 -0.01611 0.00832 -0.01749 -0.00266 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 1.21626 0.79289 1.36429 0.92247 1.36753 0.52479 0.16882 0.55139 0.02211 0.01151 0.01983 1.13233 0.85941 0.95613 0.88801 1.10916 1.07280 1.26805 0.33388 0.23837 0.50057 1.13259 0.85909 0.98311 0.86594 1.10969 1.29650 0.94398 0.25052 0.39457 0.34875 1.17452 0.81406 0.75381 0.55501 0.92725 0.74098 0.87881 0.08466 -0.06388 0.30233 1.17450 0.81423 0.77982 0.41356 0.81238 0.95403 0.76272 0.05368 0.09525 0.19432 1.17460 0.81412 0.79415 0.43522 0.86875 0.94199 0.69091 0.07527 0.10278 0.17082 0.50791 0.22741 0.50711 0.32316 0.46762 0.17080 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br O O C C C H H H 0.038105 -0.358709 -0.184738 -0.167546 -0.054473 -0.068611 0.264676 0.169724 0.361573 0.00000 1.32761935e+00 -4.44145862e-01 -6.31917564e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3745 -1.1289 -0.0002 3.5583 -54.2096 -37.8137 -45.0857 3.8586 0.0004 -0.0018 -8.5066 7.8893 0.6173 3.8586 0.0004 -0.0018 15.6296 -50.3122 0.0025 3.1945 -6.4385 -0.0039 -2.6858 -17.1378 0.0002 -0.0021 -673.9173 -383.8835 -51.9533 19.0684 0.0360 -8.6894 0.0210 0.0287 0.0331 -156.6416 -103.8024 -84.4924 0.0061 0.0088 -2.0414 0 -279.5847587 4.888E-9 8.237E-5 -6.3244444,5.8654835,0.4589609,2.8687524,0.0002972,-0.0013249 C01 [X(C3H3Br1O2)] 1.3276193 -0.4441459 -0.0000632 @ -0.000015464 0.000007686 0.000000161 -0.000072325 0.000146163 -0.000000013 0.000081608 0.000000144 0.000002694 0.000257423 -0.000149589 0.000001918 -0.000121892 0.000057114 -0.000000383 -0.000173402 0.000006732 -0.000007477 -0.000041095 -0.000054639 0.000000304 0.000005811 0.000021233 0.000002688 0.000079335 -0.000034845 0.000000108 147.93489999999997 AuxInfo=1/0/N:5,6,4,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9BrOO1C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s2;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000170565 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C3H3BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.93489999999997 0 1 AuxInfo=1/0/N:5,6,4,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9BrOO1C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s2;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1629.inp" -scrdir="/scratch/" chk=000170565-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 000170565 1 2 3 4 5 6 7 8 9 79 16 16 12 12 12 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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| 0.000246 0.000089 0.000797 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.090996e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 189.4180179919 67 151 67 22 22 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 0 147.93489999999997 AuxInfo=1/0/N:5,6,4,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9BrOO1C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s2;/rC:;;;;;;;;; 0.000000 3.199393 0.000000 3.238952 4.880313 0.000000 1.958145 2.453809 2.434738 0.000000 2.885349 1.369810 3.663591 1.375414 0.000000 2.960063 3.785757 1.257355 1.466796 2.489240 0.000000 3.920776 2.046665 4.002670 2.158349 1.094120 2.745916 0.000000 3.952278 3.996042 2.074424 2.156239 2.626650 1.121208 2.407490 0.000000 2.610252 0.999404 4.934802 2.550287 1.959886 4.007473 2.887919 4.464785 0.000000 C3H3BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 147.93489999999997 AuxInfo=1/0/N:5,6,4,1,2,3/CRV:1.3,2.3,3.3,6.1/rA:9BrOO1C3C3C3HHH/rB:;;s1;s2s4;s3s4;s5;s6;s2;/rC:;;;;;;;;; 2.4433495 2.1310721 1.1382759 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= 861 NPrTT= 4306 LenC2= 841 LenP2D= 3338. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 67 RedAO= T EigKep= 3.14D-03 NBF= 67 NBsUse= 67 1.00D-06 EigRej= -1.00D+00 NBFU= 67 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= 67 67 67 67 67 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -279.471141569031 -278.895693563399 0.575448005632 -279.324869170211 -0.429175606812 -279.577559319232 -0.252690149021 -279.580746733549 -0.003187414317 -279.583758805720 -0.003012072171 -279.584663353432 -0.000904547712 -279.584765841569 -0.000102488137 -279.584775647547 -0.000009805979 -279.584777167294 -0.000001519747 -279.584777259196 -0.000000091902 -279.584777260760 -0.000000001564 -279.584777260854 -0.000000000094 -279.584777260855 -0.000000000001 -279.584777261 14 2.695346042050e+02 -1.028834958153e+03 2.902975586955e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3514784. IVT= 32947 IEndB= 32947 NGot= 939524096 MDV= 936895369 LenX= 936895369 LenY= 936890439 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= 2278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523935 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3483094. 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= 2278 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= 3.30D-15 3.33D-09 XBig12= 2.93D+02 1.49D+01. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.30D-15 3.33D-09 XBig12= 1.03D+02 2.34D+00. 27 vectors produced by pass 2 Test12= 3.30D-15 3.33D-09 XBig12= 3.43D-01 1.25D-01. 27 vectors produced by pass 3 Test12= 3.30D-15 3.33D-09 XBig12= 5.55D-04 4.91D-03. 22 vectors produced by pass 4 Test12= 3.30D-15 3.33D-09 XBig12= 1.08D-07 6.37D-05. 5 vectors produced by pass 5 Test12= 3.30D-15 3.33D-09 XBig12= 8.18D-12 5.50D-07. 2 vectors produced by pass 6 Test12= 3.30D-15 3.33D-09 XBig12= 7.45D-16 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 137 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.990 4.054 69.510 0.000 0.000 19.626 197.227 37.278 132.520 0.000 -0.001 25.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT97.900S Wed Sep 6 08:34:23 2017 -18.84864 -18.77407 -10.02097 -10.00623 -9.98347 -1.03075 -0.96559 -0.79906 -0.72741 -0.62851 -0.56001 -0.49944 -0.46816 -0.40186 -0.38790 -0.38143 -0.35879 -0.35667 -0.29934 -0.28516 -0.23899 -0.22182 -0.11207 -0.07247 -0.00988 0.00156 0.03951 0.04353 0.06434 0.09397 0.10484 0.16363 0.18549 0.20754 0.25035 0.29996 0.30854 0.32673 0.34692 0.36282 0.37579 0.40104 0.43802 0.44415 0.46576 0.47100 0.50360 0.56334 0.62199 0.69516 0.71290 0.75883 0.79530 0.80603 0.85451 0.88332 0.95920 1.03759 1.18705 1.57208 1.71350 7.50566 22.24915 22.47519 22.61173 41.41983 41.52810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br O O C C C H H H 0.038056 -0.358706 -0.184725 -0.167515 -0.054437 -0.068631 0.264673 0.169711 0.361574 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br O O C C C 0.038056 0.002868 -0.184725 -0.167515 0.210236 0.101081 0.00000 1.25774642e+00 6.14879690e-01 -3.30076523e-06 7.69897857e+01 4.05411895e+00 6.95103027e+01 1.00461539e-05 -1.35480161e-04 1.96259614e+01 -4.9032 -0.0010 -0.0004 -0.0003 7.4277 8.3193 139.6805 164.8886 179.9034 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 139.6782 164.8886 179.9034 323.9515 400.6440 460.8593 484.8148 623.6493 649.2067 871.5813 948.6295 1092.4116 1169.2412 1241.8662 1338.7604 1382.4616 1601.3221 1608.6549 2861.1436 3174.6219 3424.9596 5.3204 14.9966 7.6578 2.2107 2.4559 6.2814 6.8696 1.4691 5.3817 1.2889 1.6956 2.6548 6.6053 1.5379 1.3271 1.1903 7.5092 7.5587 1.0832 1.0919 1.0643 0.0612 0.2402 0.1460 0.1367 0.2323 0.7860 0.9513 0.3366 1.3364 0.5769 0.8990 1.8666 5.3205 1.3974 1.4014 1.3403 11.3449 11.5245 5.2245 6.4838 7.3555 4.7835 4.5384 5.2885 17.1979 0.2964 21.6972 27.6715 137.1057 1.8117 46.5254 8.8065 331.5446 4.8751 40.0604 2.2089 15.2608 73.2938 442.1148 85.6994 3.5197 40.7304 35 8 8 6 6 6 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.27 0.00 0.00 0.34 0.00 0.00 -0.27 0.00 0.00 -0.14 0.00 0.00 -0.21 0.00 0.00 -0.29 0.00 0.00 -0.63 0.00 0.00 0.45 0.18 -0.13 0.00 -0.19 0.02 0.00 -0.37 0.63 0.00 -0.17 -0.13 0.00 -0.20 -0.07 0.00 -0.08 0.17 0.00 -0.27 -0.08 0.00 0.34 0.20 0.00 -0.12 0.02 0.00 0.09 0.13 0.00 -0.11 -0.49 0.00 -0.10 -0.10 0.00 -0.13 0.08 0.00 0.00 -0.09 0.00 -0.15 -0.01 0.00 0.29 -0.06 0.00 -0.23 -0.01 0.00 -0.47 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 0.10 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 0.42 0.00 0.00 -0.74 0.00 0.00 -0.41 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 0.12 0.00 0.00 0.03 0.00 0.00 0.59 0.00 0.00 0.41 0.00 0.00 -0.60 -0.01 0.10 0.00 0.24 0.08 0.00 -0.25 0.04 0.00 0.01 -0.27 0.00 0.07 -0.31 0.00 -0.06 -0.22 0.00 -0.08 -0.33 0.00 0.11 -0.21 0.00 0.67 0.13 0.00 0.01 -0.08 0.00 0.28 0.02 0.00 -0.25 -0.06 0.00 -0.03 0.33 0.00 0.23 0.14 0.00 -0.31 0.09 0.00 0.46 0.18 0.00 -0.52 0.08 0.00 0.18 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.98 -0.02 0.00 0.00 -0.05 -0.06 0.00 -0.19 0.08 0.00 0.23 0.01 0.00 0.07 0.32 0.00 0.14 -0.38 0.00 0.15 0.33 0.00 0.32 -0.36 0.00 -0.50 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 -0.92 0.00 0.00 0.25 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.22 0.00 0.00 -0.28 0.00 0.00 -0.93 0.00 0.00 -0.08 0.00 -0.01 0.00 -0.19 0.03 0.00 -0.01 0.02 0.00 -0.04 0.22 0.00 0.11 -0.14 0.00 0.08 -0.11 0.00 0.46 -0.10 0.00 0.09 -0.11 0.00 0.77 0.16 0.00 0.00 0.01 0.00 -0.27 0.03 0.00 -0.10 -0.06 0.00 0.47 -0.17 0.00 0.25 -0.06 0.00 -0.15 0.23 0.00 -0.22 -0.13 0.00 -0.63 0.21 0.00 0.08 0.09 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.02 0.00 0.01 0.15 0.00 0.07 -0.12 0.00 0.03 -0.05 0.00 -0.75 -0.22 0.00 -0.11 -0.06 0.00 -0.57 -0.05 0.00 0.00 0.00 0.00 -0.03 0.08 0.00 -0.02 -0.04 0.00 -0.04 -0.03 0.00 0.09 -0.07 0.00 -0.01 0.04 0.00 0.56 -0.02 0.00 0.50 0.06 0.00 -0.63 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.04 0.06 0.00 -0.02 -0.03 0.00 -0.01 -0.04 0.00 0.03 -0.06 0.00 0.44 0.00 0.00 -0.84 -0.11 0.00 -0.29 -0.01 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.18 0.11 0.00 -0.35 -0.24 0.00 0.49 0.20 0.00 -0.21 -0.14 0.00 -0.59 0.14 0.00 -0.06 -0.13 0.00 0.20 0.04 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.28 0.17 0.00 0.25 0.11 0.00 -0.17 -0.10 0.00 -0.53 -0.23 0.00 0.26 -0.08 0.00 0.58 -0.16 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 -0.01 0.02 0.00 0.05 -0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.00 0.00 0.00 0.00 -0.10 0.99 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.14 -0.99 0.00 298.150 1.00000 1 2 3 4 5 6 7 8 9 35 8 8 6 6 6 1 1 1 78.91834 15.99491 15.99491 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 149.93164 738.63407 846.87009 1585.50416 0.99978 0.02113 0.0 -0.02113 0.99978 0.0 0.0 0.0 1.0 asymmetric 1 0.11726 0.10228 0.05463 2.44335 2.13107 1.13828 144408.7 200.97 237.24 258.84 466.09 576.44 663.07 697.54 897.29 934.06 1254.01 1364.86 1571.73 1682.28 1786.77 1926.18 1989.05 2303.94 2314.49 4116.54 4567.57 4927.75 0.055002 0.061367 0.062311 0.023393 -279.529775 -279.523410 -279.522466 -279.561384 38.508 21.271 81.911 0.000 0.000 0.000 0.889 2.981 40.925 0.889 2.981 28.385 36.731 15.309 12.600 1 0.615 1.914 2.808 2 0.623 1.886 2.493 3 0.629 1.867 2.329 4 0.709 1.628 1.290 5 0.766 1.469 0.960 6 0.819 1.337 0.764 7 0.841 1.284 0.697 0.173790e-10 -10.759976 -24.775761 0.346181e+15 14.539304 33.477984 0.675578e-24 -24.170324 -55.654229 1 0.145587e+01 0.163123 0.375604 2 0.122421e+01 0.087854 0.202292 3 0.111647e+01 0.047849 0.110176 4 0.578903e+00 -0.237394 -0.546620 5 0.444665e+00 -0.351967 -0.810434 6 0.368805e+00 -0.433203 -0.997487 7 0.343543e+00 -0.464019 -1.068444 0.134572e+02 1.128955 2.599515 1 0.203934e+01 0.309489 0.712625 2 0.182238e+01 0.260638 0.600141 3 0.172332e+01 0.236366 0.544253 4 0.126494e+01 0.102069 0.235022 5 0.116912e+01 0.067861 0.156255 6 0.112130e+01 0.049723 0.114491 7 0.110665e+01 0.044009 0.101335 0.100000e+01 0.000000 0.000000 0.721598e+08 7.858295 18.094393 0.356495e+06 5.552053 12.784075 000170565 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1969 1.5629 0.0000 3.5584 -53.8063 -36.9019 -45.0855 -3.8268 0.0001 0.0000 -8.5417 8.3627 0.1791 -3.8268 0.0001 0.0000 34.9659 -29.6742 0.0002 -3.1367 -28.1263 -0.0001 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