Gaussian 09 GINC-KIMIK2030 CBGUSER 000292240 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.0418999999998 0 1 AuxInfo=1/0/N:12,15,16,13,14,10,11,7,4,5,9,6,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrOOC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s10;s11s13;s2;s3;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4879.inp" -scrdir="/scratch/" chk=000292240.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000292240 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 4 5 5 6 7 7 8 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 9 6 15 8 16 5 6 10 8 11 7 9 12 9 13 17 14 18 19 20 21 14 22 23 24 25 26 27 28 29 1.9027 1.3966 1.4528 1.3891 1.4534 1.4163 1.4361 1.4284 1.438 1.4281 1.3858 1.43 1.4884 1.3794 1.3733 1.0913 1.3731 1.0918 1.1001 1.1017 1.1018 1.4254 1.0894 1.0888 1.0934 1.0959 1.0934 1.0967 1.0936 1.0931 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|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 8 5 5 6 4 4 8 2 2 4 6 6 9 3 3 5 1 1 7 4 4 13 5 5 14 7 7 7 19 19 20 10 10 14 11 11 13 2 2 2 24 24 25 3 3 3 27 27 28 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 6 10 10 8 11 11 4 7 7 9 12 12 5 9 9 7 8 8 13 17 17 14 18 18 19 20 21 20 21 21 14 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.2736 114.2581 118.424 119.1754 122.3979 118.4329 119.5084 122.0578 117.4618 119.4605 122.9303 117.809 121.358 120.8305 116.8457 121.4509 121.5186 119.2178 119.8933 120.8756 120.2477 118.0139 121.7318 120.1896 117.9931 121.8143 111.6196 111.3844 111.7819 107.1212 108.0129 106.6578 120.5188 120.773 118.7082 120.336 120.8634 118.8007 110.2991 102.083 110.1713 111.3871 111.1949 111.3623 101.6927 110.9723 109.6007 110.9717 111.655 111.5461 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|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|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 15 15 6 6 6 16 16 8 8 8 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 2 2 4 4 6 6 12 12 6 6 6 9 9 9 3 3 5 5 4 4 17 17 5 5 18 18 10 10 22 22 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 6 6 15 15 15 8 8 16 16 16 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 4 7 24 25 26 5 9 27 28 29 8 11 8 11 2 7 2 7 13 17 13 17 3 9 3 9 14 18 14 18 9 12 9 12 1 8 1 8 19 20 21 19 20 21 1 7 1 7 14 22 14 22 13 23 13 23 11 23 11 23 91.0799 -93.203 -60.9636 -179.4407 62.1674 99.2886 -85.5819 176.3192 58.2362 -65.4052 -0.9261 178.7382 178.4866 -1.8491 176.7825 1.2258 -2.6102 -178.1669 1.2592 -177.8204 -179.3525 1.5679 175.4349 0.3089 -4.2204 -179.3464 1.1591 -178.2175 -179.1893 1.4342 -176.2951 3.1324 -0.8234 178.6042 -178.5228 0.152 2.0465 -179.2787 117.3045 -123.0075 -3.7985 -63.2852 56.4029 175.6119 3.8583 -174.8076 178.7601 0.0942 0.0444 -179.8775 179.0891 -0.8329 0.1501 -179.8915 179.5022 -0.5393 -0.7624 179.2783 179.1612 -0.7981 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|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|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|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 3.00e-01 1.00e-07 1.00e-06 150 174 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 29 29 29 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= 7381 NPrTT= 37216 LenC2= 6945 LenP2D= 23390. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 1.23D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00964 0.00994 0.01526 0.01680 0.01720 0.01738 0.01744 0.01866 0.01914 0.01938 0.01954 0.01972 0.02024 0.02088 0.02099 0.02147 0.02181 0.02263 0.02808 0.07250 0.07370 0.10007 0.10106 0.10538 0.10619 0.13212 0.15939 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16005 0.16064 0.16113 0.16187 0.17208 0.17850 0.21798 0.22005 0.22809 0.24498 0.24911 0.24990 0.24998 0.25042 0.25146 0.26037 0.26198 0.31059 0.33322 0.33503 0.33566 0.33715 0.34070 0.34161 0.34422 0.34435 0.34447 0.34613 0.34662 0.34852 0.34927 0.35386 0.36913 0.37901 0.38411 0.39187 0.39565 0.40319 0.40997 0.41486 0.42509 0.46878 0.47789 0.47869 0.48476 0.50041 0.51615 RFO step: Lambda=-2.23880789D-07. 1 2 3 0.00160863 0.00000179 0.00000000 0.00000135 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.71143 2.68499 2.79406 2.66314 2.79901 2.72842 2.71699 2.70831 2.72134 2.70849 2.65919 2.71473 2.85978 2.64595 2.63935 2.06784 2.63932 2.06749 2.09038 2.08759 2.07989 2.70460 2.07009 2.07008 2.09182 2.08030 2.09234 2.07938 2.08904 2.09195 1.98791 2.00221 2.07506 2.07786 2.13025 2.07885 2.08280 2.12154 2.05922 2.08583 2.13744 2.04236 2.10998 2.13076 2.06734 2.12867 2.08576 2.07465 2.06180 2.14655 2.10342 2.06678 2.11275 2.10110 2.06685 2.11505 1.94496 1.93400 1.92309 1.86023 1.90620 1.89362 2.10058 2.09504 2.08757 2.10009 2.09456 2.08853 1.93598 1.84509 1.93505 1.92126 1.90732 1.91855 1.83929 1.93347 1.93056 1.91744 1.92347 1.91835 1.59247 -1.58832 -1.02106 -3.10329 1.10141 1.66277 -1.53629 -3.12133 1.08894 -1.04275 -0.02809 3.11072 3.10955 -0.03483 3.12952 0.02836 -0.00800 -3.10915 0.02169 -3.09678 -3.12399 0.04073 3.10160 0.01602 -0.03715 -3.12272 0.02220 -3.09931 -3.12225 0.03943 -3.11572 0.01193 -0.01516 3.11249 -3.11786 0.00222 0.03786 -3.12524 2.00860 -2.20626 -0.11035 -1.14766 0.92067 3.01658 0.03374 -3.08650 3.11727 -0.00296 0.00451 -3.13578 3.12236 -0.01793 0.00407 -3.13740 3.12501 -0.01645 -0.01775 3.12372 3.12255 -0.01917 -0.00004 -0.00016 -0.00011 0.00004 -0.00013 -0.00005 0.00004 -0.00002 -0.00005 0.00000 -0.00010 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00005 0.00000 0.00004 0.00000 0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00006 -0.00005 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00002 -0.00005 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00003 0.00000 0.00001 0.00003 -0.00003 0.00007 0.00007 0.00002 0.00004 -0.00003 0.00010 -0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00009 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00007 0.00009 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00008 0.00002 -0.00010 -0.00011 0.00002 0.00007 -0.00003 0.00015 -0.00013 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00004 0.00009 0.00010 0.00004 -0.00002 -0.00015 -0.00007 0.00000 0.00006 -0.00006 -0.00001 0.00006 -0.00006 0.00003 -0.00008 0.00000 -0.00002 0.00008 -0.00002 -0.00009 -0.00001 0.00003 -0.00001 -0.00001 0.00008 0.00040 0.00046 0.00007 0.00012 0.00020 -0.00056 -0.00079 0.00061 0.00069 0.00057 -0.00002 0.00003 -0.00005 -0.00001 -0.00004 -0.00010 0.00000 -0.00006 -0.00002 0.00006 -0.00006 0.00002 -0.00023 -0.00001 -0.00027 -0.00006 0.00003 -0.00003 0.00007 0.00002 0.00016 0.00030 0.00022 0.00037 0.00026 -0.00025 0.00012 -0.00040 -0.00056 -0.00045 -0.00045 -0.00040 -0.00030 -0.00030 -0.00014 0.00038 -0.00037 0.00015 0.00002 0.00005 -0.00006 -0.00003 -0.00002 -0.00003 0.00004 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00022 -0.00028 -0.00021 0.00008 -0.00024 -0.00011 0.00002 -0.00009 -0.00012 -0.00001 -0.00019 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00006 0.00008 -0.00010 0.00000 0.00001 0.00009 -0.00001 0.00006 0.00001 0.00005 0.00008 0.00000 -0.00013 0.00002 0.00004 -0.00007 0.00001 0.00002 -0.00003 0.00012 -0.00009 -0.00003 0.00004 -0.00015 0.00011 0.00013 -0.00014 0.00001 0.00019 -0.00014 -0.00005 -0.00004 -0.00005 0.00009 -0.00007 -0.00003 0.00010 -0.00011 -0.00001 -0.00013 0.00003 -0.00003 0.00027 0.00001 0.00010 -0.00010 0.00004 0.00007 -0.00010 -0.00009 -0.00006 0.00003 0.00014 -0.00009 0.00008 -0.00009 0.00002 0.00004 0.00013 0.00004 -0.00012 0.00232 0.00225 -0.00002 -0.00010 -0.00018 0.00031 0.00032 0.00099 0.00088 0.00100 0.00004 -0.00007 -0.00002 -0.00013 -0.00008 0.00000 -0.00001 0.00006 0.00008 0.00006 0.00002 0.00000 0.00004 0.00003 0.00015 0.00014 0.00009 0.00007 -0.00002 -0.00004 -0.00003 0.00008 -0.00010 0.00001 0.00035 0.00017 0.00024 0.00007 -0.00195 -0.00199 -0.00175 -0.00184 -0.00188 -0.00163 -0.00033 -0.00016 -0.00031 -0.00014 0.00001 -0.00007 0.00003 -0.00005 -0.00001 -0.00010 0.00001 -0.00009 -0.00005 0.00005 0.00003 0.00013 -0.00033 -0.00031 -0.00021 0.00009 -0.00021 -0.00014 0.00009 -0.00002 -0.00010 0.00002 -0.00022 0.00014 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00007 -0.00004 0.00011 0.00000 0.00001 0.00002 0.00010 0.00000 0.00007 0.00001 0.00007 0.00008 0.00008 -0.00004 0.00001 0.00004 -0.00005 0.00001 0.00005 -0.00006 0.00015 -0.00010 -0.00005 0.00012 -0.00013 0.00001 0.00002 -0.00012 0.00009 0.00016 0.00001 -0.00018 -0.00005 -0.00008 0.00014 -0.00008 -0.00005 0.00013 -0.00002 0.00010 -0.00010 0.00001 -0.00019 0.00019 0.00001 0.00016 -0.00017 0.00003 0.00013 -0.00016 -0.00006 -0.00014 0.00003 0.00012 -0.00001 0.00006 -0.00018 0.00001 0.00007 0.00012 0.00003 -0.00004 0.00272 0.00271 0.00005 0.00002 0.00001 -0.00025 -0.00046 0.00160 0.00157 0.00157 0.00002 -0.00005 -0.00007 -0.00014 -0.00011 -0.00010 -0.00001 0.00000 0.00006 0.00012 -0.00003 0.00002 -0.00019 0.00002 -0.00012 0.00009 0.00012 0.00004 0.00005 -0.00002 0.00013 0.00038 0.00012 0.00037 0.00061 -0.00008 0.00036 -0.00033 -0.00251 -0.00244 -0.00220 -0.00224 -0.00217 -0.00193 -0.00046 0.00022 -0.00068 0.00001 0.00003 -0.00003 -0.00003 -0.00009 -0.00003 -0.00014 0.00005 -0.00006 -0.00005 0.00006 0.00001 0.00012 3.71110 2.68468 2.79384 2.66322 2.79879 2.72829 2.71708 2.70829 2.72124 2.70851 2.65897 2.71487 2.85975 2.64598 2.63936 2.06783 2.63931 2.06747 2.09045 2.08754 2.08000 2.70460 2.07011 2.07010 2.09192 2.08030 2.09241 2.07939 2.08910 2.09203 1.98798 2.00217 2.07508 2.07790 2.13020 2.07886 2.08285 2.12147 2.05936 2.08573 2.13739 2.04248 2.10985 2.13077 2.06736 2.12856 2.08585 2.07481 2.06181 2.14637 2.10337 2.06670 2.11288 2.10102 2.06680 2.11518 1.94495 1.93409 1.92300 1.86024 1.90601 1.89381 2.10059 2.09520 2.08740 2.10012 2.09470 2.08836 1.93593 1.84494 1.93508 1.92138 1.90731 1.91861 1.83910 1.93348 1.93063 1.91756 1.92350 1.91831 1.59519 -1.58561 -1.02102 -3.10327 1.10142 1.66252 -1.53676 -3.11972 1.09050 -1.04119 -0.02806 3.11067 3.10948 -0.03497 3.12941 0.02827 -0.00801 -3.10915 0.02175 -3.09666 -3.12402 0.04075 3.10140 0.01604 -0.03727 -3.12263 0.02232 -3.09926 -3.12220 0.03940 -3.11559 0.01231 -0.01503 3.11286 -3.11724 0.00215 0.03822 -3.12557 2.00609 -2.20870 -0.11255 -1.14990 0.91849 3.01465 0.03327 -3.08627 3.11659 -0.00296 0.00454 -3.13581 3.12233 -0.01802 0.00404 -3.13753 3.12506 -0.01651 -0.01780 3.12378 3.12255 -0.01905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000029 0.006849 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.366947e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 4 4 4 5 5 6 7 7 8 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 9 6 15 8 16 5 6 10 8 11 7 9 12 9 13 17 14 18 19 20 21 14 22 23 24 25 26 27 28 29 1.964 1.4208 1.4786 1.4093 1.4812 1.4438 1.4378 1.4332 1.4401 1.4333 1.4072 1.4366 1.5133 1.4002 1.3967 1.0943 1.3967 1.0941 1.1062 1.1047 1.1006 1.4312 1.0954 1.0954 1.1069 1.1008 1.1072 1.1004 1.1055 1.107 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 6 8 5 5 6 4 4 8 2 2 4 6 6 9 3 3 5 1 1 7 4 4 13 5 5 14 7 7 7 19 19 20 10 10 14 11 11 13 2 2 2 24 24 25 3 3 3 27 27 28 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 6 10 10 8 11 11 4 7 7 9 12 12 5 9 9 7 8 8 13 17 17 14 18 18 19 20 21 20 21 21 14 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.8986 114.718 118.8924 119.0526 122.0546 119.1091 119.3356 121.5551 117.9845 119.509 122.4664 117.0185 120.893 122.0835 118.4497 121.964 119.5052 118.8685 118.1323 122.9882 120.5171 118.418 121.0514 120.3844 118.422 121.1833 111.4381 110.8098 110.1851 106.5831 109.2172 108.4963 120.3541 120.037 119.6089 120.3265 120.0097 119.6638 110.9236 105.7157 110.8701 110.08 109.2815 109.9247 105.3833 110.7797 110.613 109.8614 110.2068 109.9136 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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|-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 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 15 15 6 6 6 16 16 8 8 8 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 2 2 4 4 6 6 12 12 6 6 6 9 9 9 3 3 5 5 4 4 17 17 5 5 18 18 10 10 22 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 6 6 15 15 15 8 8 16 16 16 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 4 7 24 25 26 5 9 27 28 29 8 11 8 11 2 7 2 7 13 17 13 17 3 9 3 9 14 18 14 18 9 12 9 12 1 8 1 8 19 20 21 19 20 21 1 7 1 7 14 22 14 22 13 23 13 23 11 23 11 91.2421 -91.004 -58.5026 -177.8055 63.1062 95.2696 -88.0231 -178.8388 62.3916 -59.7454 -1.6092 178.2311 178.1643 -1.9954 179.3083 1.6252 -0.4581 -178.1412 1.2426 -177.4323 -178.9914 2.3337 177.7083 0.918 -2.1283 -178.9186 1.2718 -177.5773 -178.892 2.259 -178.5174 0.6834 -0.8684 178.3325 -178.6402 0.1275 2.1692 -179.0632 115.0842 -126.4095 -6.3226 -65.756 52.7503 172.8372 1.9329 -176.8433 178.6064 -0.1699 0.2584 -179.667 178.898 -1.0274 0.2333 -179.7595 179.0501 -0.9427 -1.0171 178.9758 178.9087 -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|-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|-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|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.0418999999998 AuxInfo=1/0/N:12,15,16,13,14,10,11,7,4,5,9,6,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrOOC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s10;s11s13;s2;s3;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.285302 0.000000 3.088964 5.566336 0.000000 4.736794 2.421334 3.697336 0.000000 4.212988 3.708872 2.408632 1.416308 0.000000 4.166641 1.396594 4.170549 1.436139 2.450465 0.000000 2.884632 2.403043 3.723098 2.479256 2.864935 1.385789 0.000000 2.852835 4.179611 1.389085 2.452182 1.438002 2.784650 2.443741 0.000000 1.902655 3.695204 2.414875 2.834300 2.458520 2.411270 1.429977 1.379352 0.000000 6.165026 2.846275 4.861496 1.428436 2.453329 2.510223 3.787195 3.759366 4.262468 0.000000 5.353495 4.878336 2.824896 2.457229 1.428119 3.759958 4.292955 2.507471 3.768724 2.816359 0.000000 3.145294 2.848527 4.951979 3.844615 4.353234 2.506448 1.488365 3.804518 2.538031 5.015350 5.781281 0.000000 6.948201 4.219169 5.052963 2.429519 2.811206 3.755634 4.908689 4.248664 5.086768 1.373262 2.427838 6.244481 0.000000 6.600276 5.075126 4.197571 2.816688 2.428408 4.252185 5.116332 3.753898 4.886925 2.430182 1.373115 6.572297 1.425425 0.000000 5.976766 1.452752 6.310650 3.225074 4.483917 2.379978 3.232776 4.979755 4.492320 3.425334 5.561218 3.459434 4.716257 5.652226 0.000000 3.494675 6.358487 1.453420 4.552959 3.301098 5.007731 4.500063 2.387662 3.197230 5.651988 3.533821 5.615796 5.763067 4.836948 7.312854 0.000000 6.755247 2.482724 5.817566 2.166995 3.429762 2.722088 4.104158 4.616607 4.877359 1.091346 3.907373 5.096300 2.157163 3.432720 2.914892 6.600638 0.000000 5.386148 5.831897 2.458206 3.432842 2.166888 4.615343 4.906591 2.715946 4.090253 3.907894 1.091847 6.373296 3.432025 2.158303 6.516144 3.017489 4.998778 0.000000 3.062943 3.597099 5.182216 4.488532 4.873041 3.223985 2.152225 4.183362 2.885039 5.686185 6.276254 1.100125 6.877354 7.132579 3.838753 5.976220 5.799014 6.786743 0.000000 2.994162 3.623133 5.160751 4.498813 4.858080 3.254795 2.150508 4.142452 2.836514 5.701264 6.263542 1.101682 6.885412 7.130587 4.432483 5.556802 5.818462 6.769109 1.771322 0.000000 4.245441 2.380422 5.848272 4.058854 4.871000 2.624258 2.155487 4.597549 3.460770 4.993542 6.272264 1.101769 6.318502 6.872498 2.880425 6.526545 4.835543 6.994641 1.781515 1.767337 0.000000 8.026494 4.881667 6.111994 3.425290 3.900310 4.651412 5.885942 5.337877 6.154509 2.145609 3.400525 7.157377 1.089441 2.170392 5.253258 6.780562 2.504696 4.317915 7.805185 7.815650 7.121618 0.000000 7.498591 6.133930 4.859659 3.905174 3.424387 5.340825 6.184100 4.649116 5.865789 3.402319 2.145915 7.648648 2.170908 1.088835 6.662661 5.381994 4.317720 2.507291 8.190438 8.188533 7.961316 2.473334 0.000000 6.362752 2.099560 6.217621 3.028963 4.247870 2.665229 3.702003 4.961979 4.750218 2.948991 5.118109 4.242889 4.081842 5.049475 1.093404 7.317087 2.486539 6.091393 4.554603 5.250670 3.842373 4.541246 5.991477 0.000000 6.870451 1.994469 7.321016 4.081441 5.419684 3.245664 4.096674 5.964554 5.435652 4.054370 6.452860 4.094968 5.327104 6.413029 1.095861 8.249519 3.296280 7.450410 4.524737 4.962014 3.277303 5.706610 7.392469 1.808410 0.000000 5.526930 2.097986 6.260747 3.719070 4.778064 2.672435 3.068691 4.990770 4.299004 4.217738 5.960440 2.999727 5.484792 6.248462 1.093418 7.327080 3.885466 6.813966 3.093633 4.049856 2.496317 6.119300 7.275405 1.804322 1.808155 0.000000 4.048642 7.351669 1.990257 5.475513 4.144605 5.976869 5.429548 3.243104 4.056871 6.534955 4.161113 6.504325 6.522072 5.450926 8.222130 1.096652 7.525919 3.409335 6.743153 6.448811 7.462976 7.512269 5.847806 8.168365 9.196769 8.179523 0.000000 2.909652 6.291410 2.108573 4.836499 3.785018 5.001166 4.271917 2.668299 3.004223 6.045303 4.317986 5.166935 6.357127 5.603010 7.323089 1.093569 6.892084 3.978419 5.545510 4.917461 6.115086 7.393678 6.249049 7.488409 8.210422 7.268645 1.804714 0.000000 4.342336 6.332420 2.091253 4.385692 3.165353 5.047839 4.798642 2.700891 3.684446 5.287861 3.128912 6.016000 5.243577 4.282187 7.380095 1.093138 6.253202 2.640207 6.529334 5.968510 6.813055 6.193019 4.744012 7.334220 8.258392 7.553627 1.811725 1.808005 0.000000 0.5866485 0.3347966 0.2195215 -9.94388 -9.94014 -9.92556 -9.92007 -9.91849 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0.33855 -0.49456 -0.17689 -0.04326 -0.36498 -0.13604 0.27521 0.21413 -0.06801 -0.32793 -0.24126 0.02779 0.04421 -0.40561 -0.00083 -0.01306 0.09930 -0.18295 -0.01256 0.02667 -0.00622 0.01916 -0.01038 -0.02197 0.03181 0.00464 -0.01673 0.00830 0.01238 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21192 0.79237 0.94421 1.37664 1.34762 0.17699 0.49510 0.54192 0.01463 0.03475 0.02384 1.13228 0.85946 0.93758 0.90923 1.23259 1.12526 1.09238 0.36560 0.28394 0.33502 1.13227 0.85945 0.93750 0.91026 1.23417 1.11698 1.10172 0.35169 0.28379 0.34823 1.17429 0.81374 0.75318 0.43700 0.92911 0.91447 0.79078 -0.11901 -0.20818 0.21217 1.17429 0.81374 0.75270 0.45486 0.90830 0.92915 0.79664 -0.16194 -0.17899 0.21297 1.17435 0.81373 0.76090 0.36317 0.89462 0.83123 0.83694 0.20904 0.08870 0.20196 1.17432 0.81385 0.75313 0.36278 0.91572 0.90697 0.79094 -0.30654 -0.14209 0.19678 1.17433 0.81377 0.76422 0.29271 0.89316 0.84141 0.83462 -0.12734 0.02536 0.16996 1.17439 0.81379 0.72723 0.82924 0.77426 0.94762 0.85867 -0.04279 0.32297 0.31426 1.17433 0.81398 0.75216 0.53694 0.91665 0.95231 0.76467 0.11008 0.14465 0.23737 1.17434 0.81397 0.75278 0.53956 0.94339 0.92580 0.76209 0.09302 0.15568 0.23444 1.17413 0.81428 0.71941 0.74228 0.94144 0.88529 0.93036 0.26295 0.17457 0.22768 1.17438 0.81411 0.75398 0.52710 0.94314 0.92045 0.75960 0.15851 -0.03977 0.23697 1.17437 0.81411 0.75407 0.52604 0.93026 0.93236 0.76149 -0.00778 0.12178 0.23808 1.17435 0.81425 0.75002 0.68225 0.93903 0.91142 0.79596 0.18349 0.17186 0.10987 1.17435 0.81426 0.75021 0.68629 0.92360 0.91379 0.80791 0.16644 0.17596 0.11506 0.51565 0.21316 0.51434 0.21307 0.50893 0.24066 0.50778 0.23701 0.50908 0.22746 0.51901 0.24754 0.51903 0.24609 0.51841 0.25096 0.51597 0.24939 0.51904 0.25216 0.51527 0.24887 0.51653 0.24651 0.51888 0.25396 1.2965 0.1994 0.1577 1.3212 -96.8282 -89.7592 -107.3688 1.7391 -6.3383 -7.3876 1.1572 8.2262 -9.3834 1.7391 -6.3383 -7.3876 122.4573 -29.0670 2.5044 36.1181 -16.9373 8.4382 28.2715 -4.3406 -6.1464 1.5791 -2829.7413 -2117.0311 -218.3018 49.3649 0.9000 78.3913 -16.8990 8.2384 15.4782 -790.3779 -562.5237 -435.1533 -15.7421 -32.7337 16.4268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.0418999999998 AuxInfo=1/0/N:12,15,16,13,14,10,11,7,4,5,9,6,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrOOC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s10;s11s13;s2;s3;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381281 0.000000 3.119117 5.668029 0.000000 4.796276 2.450116 3.764004 0.000000 4.257308 3.767729 2.448154 1.443820 0.000000 4.240941 1.420834 4.247425 1.437768 2.481488 0.000000 2.940313 2.443061 3.786007 2.493886 2.891987 1.407181 0.000000 2.900181 4.259735 1.409272 2.486237 1.440070 2.839279 2.492905 0.000000 1.964003 3.734476 2.456773 2.832436 2.453652 2.424988 1.436575 1.400175 0.000000 6.229110 2.865391 4.927718 1.433176 2.479580 2.511648 3.806904 3.790937 4.265279 0.000000 5.401686 4.933315 2.861906 2.483255 1.433269 3.789396 4.324975 2.507655 3.774321 2.842316 0.000000 3.219004 2.884734 5.037249 3.878795 4.405238 2.541079 1.513330 3.879580 2.581353 5.051290 5.838242 0.000000 7.025745 4.261935 5.122046 2.457158 2.844279 3.782370 4.951006 4.283996 5.107311 1.396685 2.453099 6.305759 0.000000 6.672224 5.126908 4.258477 2.847704 2.455598 4.284987 5.160969 3.779583 4.909157 2.453450 1.396669 6.639277 1.431215 0.000000 6.061294 1.478550 6.417820 3.282366 4.553964 2.430434 3.277979 5.060922 4.530826 3.488615 5.627454 3.496201 4.792004 5.722973 0.000000 3.598529 6.465742 1.481170 4.603981 3.331024 5.085458 4.586347 2.434254 3.283776 5.688667 3.548416 5.732619 5.792703 4.861227 7.432358 0.000000 6.831017 2.498918 5.891770 2.178086 3.463461 2.729401 4.132272 4.660211 4.890323 1.094255 3.936284 5.136722 2.173653 3.453263 2.996387 6.643445 0.000000 5.441020 5.896163 2.494564 3.465970 2.178061 4.656043 4.950601 2.720889 4.112403 3.936110 1.094067 6.443754 3.453705 2.174867 6.582446 3.044494 5.030108 0.000000 3.170694 3.598072 5.291856 4.515878 4.925665 3.246977 2.176579 4.270301 2.949319 5.709804 6.333907 1.106180 6.928414 7.195167 3.817980 6.133823 5.823206 6.862026 0.000000 3.010211 3.703565 5.203182 4.540757 4.901789 3.303435 2.167578 4.192399 2.854640 5.753941 6.314458 1.104703 6.959338 7.201343 4.504485 5.640313 5.883132 6.828887 1.772438 0.000000 4.313829 2.382946 5.912119 4.059146 4.893759 2.624314 2.156621 4.646560 3.478354 4.995350 6.297461 1.100632 6.344704 6.903894 2.925102 6.603978 4.843885 7.033237 1.799028 1.789752 0.000000 8.107887 4.910016 6.189757 3.450957 3.939579 4.671981 5.925749 5.379238 6.177326 2.163892 3.438928 7.212494 1.095445 2.190346 5.319136 6.813987 2.509524 4.353446 7.848364 7.888152 7.139500 0.000000 7.564764 6.194498 4.907049 3.943010 3.449693 5.380260 6.232205 4.667903 5.888087 3.439567 2.163580 7.720099 2.190937 1.095438 6.740757 5.389056 4.352998 2.511111 8.256897 8.262482 7.999163 2.514657 0.000000 6.413831 2.140193 6.300177 3.092468 4.306153 2.711635 3.729927 5.016194 4.760707 3.044406 5.175138 4.268308 4.179155 5.122751 1.106944 7.413576 2.625689 6.138425 4.515778 5.306621 3.882751 4.639213 6.071972 0.000000 7.000439 2.068748 7.457078 4.161678 5.515552 3.330913 4.187517 6.079275 5.516186 4.129313 6.537511 4.182144 5.407641 6.492439 1.100846 8.406756 3.386819 7.535932 4.537904 5.105405 3.379639 5.769009 7.477512 1.809402 0.000000 5.611703 2.139733 6.381939 3.796784 4.864702 2.745473 3.125417 5.087036 4.351243 4.301840 6.045014 3.037636 5.583771 6.341946 1.107217 7.468099 3.984888 6.898109 3.065274 4.107703 2.564949 6.210398 7.374263 1.805736 1.807910 0.000000 4.213130 7.491110 2.066244 5.553321 4.198190 6.091351 5.562193 3.325790 4.194460 6.588272 4.181910 6.674072 6.555011 5.472174 8.384213 1.100361 7.586641 3.434058 6.970619 6.572595 7.592591 7.545486 5.838929 8.303769 9.388224 8.374799 0.000000 3.038928 6.435535 2.139566 4.917463 3.844797 5.112371 4.390231 2.746885 3.127437 6.112573 4.360474 5.313546 6.418253 5.656525 7.479290 1.105470 6.966994 4.028713 5.737263 5.027412 6.222210 7.456077 6.284742 7.621524 8.413287 7.442711 1.805382 0.000000 4.425498 6.384067 2.138655 4.391745 3.169792 5.071226 4.836059 2.725489 3.728623 5.278434 3.138173 6.080205 5.236423 4.288785 7.451162 1.107011 6.241081 2.694319 6.633486 6.011896 6.826390 6.189630 4.745899 7.395141 8.366177 7.647825 1.810460 1.811401 0.000000 0.5672180 0.3270760 0.2141203 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= 183 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7381 NPrTT= 37216 LenC2= 6927 LenP2D= 23261. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 1.41D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -665.890199415616 -665.967875559811 -0.077676144195 -666.107650690105 -0.139775130294 -666.109008371386 -0.001357681281 -666.117036419283 -0.008028047898 -666.117469431090 -0.000433011807 -666.117497416954 -0.000027985864 -666.117503820292 -0.000006403338 -666.117504047952 -0.000000227660 -666.117504107034 -0.000000059082 -666.117504112397 -0.000000005362 -666.117504113679 -0.000000001282 -666.117504113739 -0.000000000060 -666.117504113748 -0.000000000010 -666.117504114 14 6.547402866093e+02 -3.653799923578e+03 1.279694210836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 939524096 MDV= 784896507 LenX= 784896507 LenY= 784861097 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.10092507e-01 7.84631204e-02 6.20584598e-02 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 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020087511 0.001048233 -0.002381621 0.000995689 0.002032625 0.010999426 -0.001715485 -0.001097507 -0.011081606 0.003895349 0.010480159 0.002124396 -0.009397418 -0.003794952 -0.001761896 0.007822716 -0.010947434 0.004811109 -0.007769600 -0.002024533 -0.000503118 0.010220622 -0.010848589 -0.005519968 0.014007233 0.008326188 0.002181396 -0.004577928 0.017925765 0.001481969 -0.019229571 -0.002469386 -0.001403707 -0.000811218 0.016003448 0.003944558 0.009816873 -0.012977793 -0.000920389 0.015208264 -0.004031162 0.000676924 0.005931087 0.007676325 0.008643624 -0.005823276 -0.008861217 -0.008214249 0.001925813 0.000947372 0.000973232 -0.000249471 -0.001542133 -0.000812297 -0.003216795 0.000712784 -0.002642017 -0.002936967 -0.000713055 0.000684892 0.001488841 -0.001731356 -0.000209546 0.004220592 0.000509432 0.000505844 0.000911975 -0.004475509 -0.000544105 0.004747426 -0.002769326 -0.007494112 0.004094089 0.005533036 -0.006961121 -0.003987186 0.004169702 -0.007393853 -0.004215828 -0.005138579 0.007183621 -0.004726759 0.002497764 0.005682374 0.003458444 -0.004440302 0.007950239 0.020087511 0.006906639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.126099486625 -666.126165389756 -0.000065903130 -666.126164371919 0.000001017836 -666.126165756891 -0.000001384972 -666.126165783918 -0.000000027027 -666.126165805662 -0.000000021744 -666.126165806258 -0.000000000596 -666.126165806306 -0.000000000048 -666.126165806336 -0.000000000030 -666.126165806347 -0.000000000012 -666.126165806 10 6.539764486212e+02 -3.627430974081e+03 1.266982064077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 939524096 MDV= 784896507 LenX= 784896507 LenY= 784861097 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= 17578 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782756 -18.782490 -9.969905 -9.964100 -9.962042 -9.949131 -9.945345 -9.933117 -9.926577 -9.925085 -9.912016 -9.911743 -9.910466 -9.910063 -9.894229 -0.959774 -0.957531 -0.805096 -0.774913 -0.735319 -0.709124 -0.692026 -0.664035 -0.645646 -0.634036 -0.603641 -0.561172 -0.552254 -0.525588 -0.482678 -0.464766 -0.459129 -0.444064 -0.414073 -0.412803 -0.404224 -0.403689 -0.396488 -0.386873 -0.380605 -0.373923 -0.366053 -0.356980 -0.347313 -0.342954 -0.321194 -0.313918 -0.311117 -0.296532 -0.289353 -0.260190 -0.252176 -0.246029 -0.228903 -0.226406 -0.219688 -0.190944 -0.076346 -0.050151 -0.047347 -0.013158 0.028275 0.038534 0.040809 0.045489 0.053224 0.062940 0.091291 0.106635 0.113055 0.123474 0.129372 0.133192 0.135825 0.143824 0.145832 0.155828 0.159108 0.163652 0.170042 0.177859 0.187051 0.187543 0.207191 0.215117 0.218104 0.222977 0.224724 0.239163 0.255739 0.261850 0.266589 0.271446 0.274112 0.289618 0.290295 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2.204149 1.874635 1.790101 3.374068 1.918233 2.962595 2.557839 2.738834 2.463033 2.122951 2.508681 2.545311 2.787590 2.933655 2.679540 2.608689 2.533159 2.778029 3.009462 2.747807 2.992701 2.870607 2.868252 2.820456 2.587632 2.641570 2.817707 2.652163 2.731824 2.612090 2.877389 2.812642 2.751434 2.917195 2.717108 2.695399 2.879945 3.027314 2.912858 2.690228 2.733231 2.896917 5.395909 5.457456 3.544657 57.406138 57.406290 57.390992 57.392025 57.398777 57.404394 57.415671 57.394465 57.399342 57.401448 57.396800 57.385339 57.381984 105.842499 105.840001 6.539764486212D+02 PT1602.400S 2018-04-10T06:05:09.000+02:00 Mulliken charges: 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 Br O O C C C C C C C C C C C C C H H H H H H H H H H H H H 0.040016 -0.273337 -0.276050 0.302447 0.298277 -0.174626 0.534131 0.317793 -0.719631 -0.403145 -0.395064 -0.872386 -0.248483 -0.244796 -0.532502 -0.527865 0.271185 0.272581 0.250412 0.255213 0.263465 0.233449 0.234875 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130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78276 -18.78249 -9.96990 -9.96410 -9.96204 -9.94913 -9.94534 -9.93312 -9.92658 -9.92509 -9.91202 -9.91174 -9.91047 -9.91006 -9.89423 -0.95977 -0.95753 -0.80510 -0.77491 -0.73532 -0.70912 -0.69203 -0.66404 -0.64565 -0.63404 -0.60364 -0.56117 -0.55225 -0.52559 -0.48268 -0.46477 -0.45913 -0.44406 -0.41407 -0.41280 -0.40422 -0.40369 -0.39649 -0.38687 -0.38060 -0.37392 -0.36605 -0.35698 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2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21348 0.78477 0.93574 1.37353 1.34573 0.19103 0.51167 0.55142 0.01451 0.03541 0.02522 1.13233 0.85942 0.94034 0.91597 1.22766 1.11576 1.08271 0.37556 0.29162 0.34107 1.13233 0.85942 0.94066 0.91616 1.23182 1.10703 1.08993 0.35944 0.28871 0.35118 1.17432 0.81377 0.75215 0.45483 0.92343 0.90495 0.78979 -0.12173 -0.19548 0.20776 1.17432 0.81377 0.75179 0.47196 0.90234 0.92061 0.79396 -0.16654 -0.18164 0.20975 1.17440 0.81376 0.75933 0.39735 0.88225 0.82418 0.83101 0.17923 0.07249 0.20675 1.17437 0.81389 0.75211 0.40130 0.90348 0.89971 0.78478 -0.27759 -0.12668 0.19911 1.17437 0.81382 0.76190 0.32604 0.88395 0.83387 0.83071 -0.09530 0.03001 0.17848 1.17449 0.81379 0.73077 0.82624 0.74784 0.93658 0.84897 0.00342 0.26195 0.30184 1.17437 0.81401 0.75171 0.55404 0.91134 0.94393 0.76134 0.10834 0.14150 0.24032 1.17437 0.81400 0.75222 0.55610 0.93376 0.92102 0.76048 0.09421 0.15242 0.23845 1.17416 0.81429 0.71999 0.74534 0.94016 0.87260 0.92851 0.25537 0.17150 0.22663 1.17441 0.81413 0.75401 0.53669 0.93746 0.91074 0.75688 0.15305 -0.03191 0.23877 1.17441 0.81414 0.75413 0.53642 0.91993 0.92750 0.75783 -0.00070 0.11859 0.23929 1.17439 0.81430 0.74689 0.69172 0.93510 0.90690 0.78130 0.18854 0.17593 0.11166 1.17439 0.81430 0.74752 0.69493 0.92634 0.90607 0.78981 0.17355 0.17920 0.11558 0.51357 0.21512 0.51307 0.21499 0.50646 0.24558 0.50639 0.24003 0.50858 0.22814 0.51602 0.25392 0.51591 0.25333 0.51256 0.25762 0.51349 0.25050 0.51331 0.25882 0.51331 0.24963 0.51170 0.24905 0.51281 0.26075 Mulliken charges: 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 Br O O C C C C C C C C C C C C C H H H H H H H H H H H H H 0.017493 -0.282435 -0.276673 0.296213 0.309680 -0.140749 0.475525 0.262163 -0.645894 -0.400888 -0.397042 -0.848562 -0.244223 -0.241547 -0.526711 -0.521676 0.271311 0.271936 0.247959 0.253585 0.263283 0.230053 0.230766 0.229816 0.236009 0.227869 0.237058 0.239243 0.226439 0.00000 6.29183433e-01 4.31156970e-02 8.49552805e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5992 0.1096 0.2159 1.6175 -97.7570 -88.6740 -107.6275 2.3304 -6.9652 -7.9727 0.2625 9.3455 -9.6080 2.3304 -6.9652 -7.9727 130.1677 -30.9164 4.8500 36.7315 -17.8137 11.0742 29.8131 -4.4216 -6.4343 1.9200 -2897.6175 -2160.3857 -229.6917 51.0198 -13.6054 88.0930 -25.5840 -4.5113 15.4692 -801.5132 -575.0518 -446.7248 -22.3079 -46.3443 16.9486 0 -666.1261658 5.602E-9 4.707E-5 0.1951656,6.9481339,-7.1432995,1.7325921,-5.1784229,-5.927499 C01 [X(C13H13Br1O2)] 0.6291834 0.0431157 0.0849553 @ 0.000039810 -0.000004618 -0.000016316 -0.000041380 -0.000075432 -0.000105006 -0.000056061 -0.000125198 0.000078243 -0.000019121 -0.000096695 -0.000016742 -0.000003288 0.000057007 -0.000006148 0.000025545 0.000186601 0.000012964 0.000134507 -0.000023162 -0.000000750 0.000080133 0.000003534 0.000021400 -0.000093746 0.000013976 0.000051248 -0.000017295 0.000036664 -0.000001087 -0.000025863 -0.000034258 -0.000015478 -0.000033915 0.000011201 0.000038818 -0.000008744 -0.000021672 0.000000344 0.000011838 0.000037228 -0.000001874 -0.000050081 0.000007193 0.000116377 0.000016940 0.000071283 -0.000129185 -0.000013844 0.000003410 0.000003813 -0.000006246 0.000016264 0.000003046 0.000001000 0.000007136 -0.000019598 -0.000013873 -0.000020740 -0.000016412 0.000036660 0.000005039 -0.000000654 0.000006970 -0.000017691 -0.000008043 0.000022881 -0.000001113 0.000003511 0.000012485 -0.000039505 -0.000030261 -0.000014196 -0.000004892 0.000029277 -0.000036288 0.000005948 -0.000024274 0.000014997 0.000002347 -0.000029513 -0.000007762 0.000013190 0.000030836 0.000037938 -0.000013045 0.000031466 268.0418999999998 AuxInfo=1/0/N:12,15,16,13,14,10,11,7,4,5,9,6,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrOOC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s10;s11s13;s2;s3;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000292240 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.0418999999998 0 1 AuxInfo=1/0/N:12,15,16,13,14,10,11,7,4,5,9,6,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrOOC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s10;s11s13;s2;s3;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5431.inp" -scrdir="/scratch/" chk=000292240-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 000292240 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000061 0.029646 0.008513 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.950848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.3463187282 187 431 187 57 57 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.0418999999998 AuxInfo=1/0/N:12,15,16,13,14,10,11,7,4,5,9,6,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrOOC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s10;s11s13;s2;s3;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381281 0.000000 3.119117 5.668028 0.000000 4.796276 2.450115 3.764005 0.000000 4.257307 3.767729 2.448153 1.443820 0.000000 4.240941 1.420833 4.247424 1.437769 2.481488 0.000000 2.940313 2.443060 3.786007 2.493886 2.891986 1.407180 0.000000 2.900181 4.259735 1.409271 2.486238 1.440070 2.839279 2.492905 0.000000 1.964004 3.734475 2.456772 2.832436 2.453652 2.424988 1.436575 1.400174 0.000000 6.229110 2.865391 4.927718 1.433176 2.479580 2.511649 3.806904 3.790937 4.265279 0.000000 5.401686 4.933315 2.861905 2.483255 1.433269 3.789396 4.324975 2.507655 3.774320 2.842316 0.000000 3.219005 2.884734 5.037249 3.878795 4.405238 2.541078 1.513330 3.879580 2.581354 5.051290 5.838242 0.000000 7.025745 4.261934 5.122045 2.457158 2.844279 3.782371 4.951006 4.283996 5.107311 1.396685 2.453099 6.305759 0.000000 6.672224 5.126907 4.258476 2.847704 2.455598 4.284987 5.160968 3.779582 4.909156 2.453450 1.396669 6.639277 1.431215 0.000000 6.061294 1.478550 6.417820 3.282366 4.553964 2.430434 3.277979 5.060922 4.530826 3.488616 5.627455 3.496201 4.792004 5.722974 0.000000 3.598528 6.465741 1.481171 4.603981 3.331024 5.085457 4.586346 2.434254 3.283776 5.688667 3.548415 5.732619 5.792703 4.861226 7.432358 0.000000 6.831017 2.498918 5.891770 2.178086 3.463461 2.729402 4.132272 4.660212 4.890323 1.094255 3.936284 5.136722 2.173653 3.453263 2.996387 6.643445 0.000000 5.441020 5.896162 2.494564 3.465970 2.178061 4.656044 4.950601 2.720889 4.112403 3.936110 1.094066 6.443754 3.453705 2.174867 6.582447 3.044494 5.030108 0.000000 3.170694 3.598072 5.291855 4.515878 4.925665 3.246976 2.176579 4.270301 2.949319 5.709805 6.333907 1.106181 6.928414 7.195167 3.817981 6.133822 5.823206 6.862026 0.000000 3.010211 3.703564 5.203182 4.540756 4.901788 3.303434 2.167578 4.192399 2.854640 5.753941 6.314457 1.104703 6.959337 7.201343 4.504485 5.640312 5.883132 6.828886 1.772438 0.000000 4.313828 2.382947 5.912119 4.059146 4.893758 2.624313 2.156621 4.646560 3.478354 4.995350 6.297461 1.100631 6.344704 6.903894 2.925102 6.603977 4.843885 7.033237 1.799028 1.789751 0.000000 8.107887 4.910016 6.189757 3.450957 3.939580 4.671981 5.925749 5.379238 6.177326 2.163892 3.438928 7.212494 1.095445 2.190347 5.319136 6.813987 2.509524 4.353446 7.848364 7.888152 7.139499 0.000000 7.564763 6.194497 4.907049 3.943010 3.449693 5.380260 6.232205 4.667903 5.888086 3.439567 2.163580 7.720099 2.190936 1.095438 6.740757 5.389057 4.352997 2.511111 8.256897 8.262482 7.999162 2.514657 0.000000 6.413831 2.140192 6.300177 3.092467 4.306153 2.711635 3.729926 5.016194 4.760707 3.044406 5.175138 4.268307 4.179155 5.122751 1.106944 7.413576 2.625689 6.138426 4.515778 5.306621 3.882751 4.639212 6.071972 0.000000 7.000439 2.068748 7.457078 4.161678 5.515553 3.330913 4.187517 6.079275 5.516186 4.129314 6.537512 4.182144 5.407641 6.492440 1.100845 8.406756 3.386820 7.535932 4.537904 5.105405 3.379639 5.769009 7.477513 1.809402 0.000000 5.611703 2.139733 6.381939 3.796783 4.864702 2.745473 3.125417 5.087036 4.351244 4.301840 6.045014 3.037636 5.583771 6.341946 1.107217 7.468099 3.984888 6.898109 3.065274 4.107702 2.564949 6.210398 7.374263 1.805736 1.807909 0.000000 4.213130 7.491110 2.066244 5.553321 4.198190 6.091351 5.562193 3.325790 4.194459 6.588272 4.181909 6.674072 6.555011 5.472174 8.384214 1.100361 7.586642 3.434057 6.970619 6.572595 7.592591 7.545486 5.838929 8.303769 9.388224 8.374800 0.000000 3.038928 6.435534 2.139566 4.917464 3.844797 5.112370 4.390231 2.746885 3.127436 6.112573 4.360473 5.313547 6.418253 5.656524 7.479291 1.105469 6.966994 4.028713 5.737264 5.027412 6.222210 7.456077 6.284741 7.621523 8.413287 7.442711 1.805382 0.000000 4.425497 6.384067 2.138654 4.391746 3.169791 5.071226 4.836058 2.725488 3.728622 5.278434 3.138172 6.080205 5.236423 4.288785 7.451162 1.107011 6.241081 2.694318 6.633485 6.011896 6.826389 6.189630 4.745899 7.395140 8.366177 7.647825 1.810459 1.811400 0.000000 C13H13BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.0418999999998 AuxInfo=1/0/N:12,15,16,13,14,10,11,7,4,5,9,6,8,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29BrOOC3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s3s5;s1s7s8;s4;s5;s7;s10;s11s13;s2;s3;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5672180 0.3270760 0.2141203 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= 7381 NPrTT= 37216 LenC2= 6927 LenP2D= 23261. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 1.41D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 183 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -665.915992592833 -665.982955565074 -0.066962972241 -666.111855801812 -0.128900236738 -666.114148284468 -0.002292482656 -666.125539800390 -0.011391515922 -666.126136139731 -0.000596339341 -666.126175807978 -0.000039668247 -666.126184323931 -0.000008515953 -666.126184774188 -0.000000450257 -666.126184845888 -0.000000071700 -666.126184854712 -0.000000008824 -666.126184854948 -0.000000000236 -666.126184855083 -0.000000000136 -666.126184855083 0.000000000000 -666.126184855 14 6.539763881950e+02 -3.627430868801e+03 1.266981977022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950140. IVT= 126067 IEndB= 126067 NGot= 939524096 MDV= 784896199 LenX= 784896199 LenY= 784860789 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523615 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157832834. 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 8.23D-15 1.11D-09 XBig12= 5.83D+02 1.36D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.23D-15 1.11D-09 XBig12= 1.34D+02 2.34D+00. 87 vectors produced by pass 2 Test12= 8.23D-15 1.11D-09 XBig12= 8.09D-01 1.29D-01. 87 vectors produced by pass 3 Test12= 8.23D-15 1.11D-09 XBig12= 3.86D-04 1.63D-03. 63 vectors produced by pass 4 Test12= 8.23D-15 1.11D-09 XBig12= 4.39D-08 2.39D-05. 8 vectors produced by pass 5 Test12= 8.23D-15 1.11D-09 XBig12= 6.06D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.11D-09 XBig12= 1.58D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.10D-14 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.017 -15.181 195.822 1.088 5.280 79.759 469.180 -37.198 376.409 12.751 29.951 131.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1833.300S 2018-04-10T06:13:02.000+02:00 -18.78275 -18.78249 -9.96991 -9.96410 -9.96205 -9.94913 -9.94534 -9.93312 -9.92658 -9.92509 -9.91202 -9.91175 -9.91047 -9.91007 -9.89423 -0.95977 -0.95753 -0.80510 -0.77491 -0.73532 -0.70913 -0.69203 -0.66404 -0.64565 -0.63404 -0.60364 -0.56117 -0.55226 -0.52559 -0.48268 -0.46477 -0.45913 -0.44406 -0.41407 -0.41280 -0.40422 -0.40369 -0.39649 -0.38687 -0.38061 -0.37393 -0.36605 -0.35698 -0.34732 -0.34296 -0.32119 -0.31392 -0.31112 -0.29653 -0.28935 -0.26019 -0.25218 -0.24603 -0.22890 -0.22640 -0.21969 -0.19095 -0.07635 -0.05015 -0.04735 -0.01316 0.02827 0.03855 0.04081 0.04549 0.05326 0.06293 0.09129 0.10663 0.11305 0.12347 0.12937 0.13319 0.13583 0.14383 0.14583 0.15583 0.15911 0.16366 0.17005 0.17786 0.18705 0.18754 0.20719 0.21511 0.21810 0.22297 0.22473 0.23916 0.25574 0.26186 0.26655 0.27145 0.27411 0.28961 0.29029 0.29711 0.30285 0.30695 0.31712 0.32929 0.33401 0.34494 0.35746 0.36484 0.36930 0.37658 0.38901 0.39146 0.39311 0.40372 0.41305 0.42116 0.42540 0.43419 0.44067 0.44819 0.45556 0.45739 0.47031 0.47628 0.47669 0.51954 0.52383 0.53618 0.55796 0.56684 0.58636 0.61445 0.61568 0.63228 0.65120 0.68224 0.70493 0.72287 0.78036 0.78731 0.85102 0.85958 0.87709 0.88500 0.88750 0.89651 0.91784 0.93357 0.93918 0.97003 0.97700 0.99137 1.00831 1.02570 1.06719 1.07806 1.08425 1.09483 1.10506 1.11509 1.12400 1.14984 1.15407 1.16010 1.17857 1.19142 1.21193 1.23755 1.27402 1.30181 1.32438 1.48471 1.71279 1.76193 8.06898 22.25867 22.46763 22.51454 22.52313 22.57054 22.58579 22.59152 22.63974 22.67414 22.70104 22.72169 22.77273 22.81803 41.54890 41.56690 1-A. Mulliken charges: 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 Br O O C C C C C C C C C C C C C H H H H H H H H H H H H H 0.017467 -0.282416 -0.276684 0.296234 0.309615 -0.140787 0.475440 0.262059 -0.645719 -0.400863 -0.397031 -0.848554 -0.244176 -0.241571 -0.526697 -0.521657 0.271332 0.271935 0.247956 0.253581 0.263278 0.230052 0.230781 0.229826 0.236008 0.227863 0.237050 0.239235 0.226444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O C C C C C C C C C C C C C 0.017467 -0.282416 -0.276684 0.296234 0.309615 -0.140787 0.475440 0.262059 -0.645719 -0.129532 -0.125096 -0.083738 -0.014124 -0.010791 0.167000 0.181072 0.00000 6.25515462e-01 8.62999718e-02 7.77992377e-02 2.40016944e+02 -1.51809089e+01 1.95822170e+02 1.08819146e+00 5.27980338e+00 7.97591514e+01 -6.9745 -5.1836 -0.0006 -0.0006 0.0002 5.9588 55.7704 66.7891 84.0398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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|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|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 55.7682 66.7789 84.0252 98.2258 123.3998 129.6602 145.4706 147.6382 163.2604 174.3795 211.6556 232.6835 252.7036 276.3319 307.5561 333.4357 334.8315 399.6664 440.0602 450.9924 502.5406 531.6906 542.1026 629.1407 634.4195 681.1940 687.4606 720.8274 785.5737 799.0448 815.8481 896.5594 904.2763 918.2935 970.1841 977.9195 999.0457 1017.2449 1026.1953 1045.6647 1064.0468 1087.7486 1109.2134 1111.2336 1146.7514 1151.2215 1160.0115 1168.7147 1250.7570 1280.2493 1330.5322 1360.2659 1386.4224 1395.1943 1421.4440 1428.1876 1437.1080 1443.6494 1457.3413 1459.3557 1460.9621 1469.3214 1470.6792 1480.6583 1494.8683 1567.1128 1574.5172 1621.9903 2961.5911 2967.8443 2985.9029 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