Gaussian 09 GINC-KIMIK2022 CBGUSER 000246849 EM64L-G09RevD.01 29-Jan-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 235.99849999999986 0 1 AuxInfo=1/0/N:13,11,12,10,8,9,7,5,6,1,4,2,3/E:(2,3)(5,6)(12,13)/rA:32BrOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s4s5;s2;s3;s4;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30820.inp" -scrdir="/scratch/" chk=000246849.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 000246849 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 79 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 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 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 R31 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 8 6 9 7 10 6 7 14 15 16 17 11 18 19 12 20 21 13 22 23 24 25 26 27 28 29 30 31 32 1.9742 1.4251 1.4586 1.417 1.4617 1.4508 1.4526 1.5419 1.5257 1.1245 1.1109 1.108 1.1044 1.5166 1.1035 1.1045 1.5165 1.1079 1.104 1.5182 1.1039 1.1041 1.0949 1.0977 1.0998 1.0951 1.0974 1.0984 1.095 1.0994 1.0977 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 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 A51 A52 A53 A54 A55 A56 A57 6 6 7 1 1 1 6 6 7 2 2 2 3 3 5 4 4 4 5 5 16 2 2 2 11 11 18 3 3 3 12 12 20 4 4 4 13 13 22 8 8 8 24 24 25 9 9 9 27 27 28 10 10 10 30 30 31 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 9 10 6 7 14 7 14 14 3 5 15 5 15 15 5 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 114.9498 116.9271 113.647 107.5759 111.0345 105.6262 113.1661 109.7564 109.3971 109.7463 103.1012 112.9826 113.8871 102.2249 115.1577 102.5987 109.2156 108.6887 112.1325 113.9496 109.901 103.898 107.7859 108.5673 112.7408 113.046 110.3954 104.1084 107.0348 108.7584 113.1622 113.0363 110.2984 103.7832 108.9372 108.742 112.6045 112.458 110.0314 111.5237 111.3374 110.8162 108.3353 108.1771 106.4545 111.2824 111.3698 111.0091 108.2263 108.1466 106.6198 111.521 110.8637 111.3117 108.1497 108.2674 106.5316 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 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 D61 D62 D63 8 8 8 6 6 6 9 9 9 6 6 6 10 10 10 7 7 7 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 8 8 8 6 6 6 9 9 9 7 7 7 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 5 15 11 18 19 2 5 15 12 20 21 5 16 17 13 22 23 2 3 15 2 3 15 2 3 15 4 16 17 4 16 17 4 16 17 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -67.3746 170.9388 45.9924 171.973 -68.1865 51.4068 -54.6969 60.2873 -174.8455 161.5819 -78.3396 40.8196 177.6852 58.5598 -61.3372 -179.4324 -59.2616 60.6608 -78.2105 162.944 45.3078 158.7602 39.9147 -77.7214 36.2452 -82.6003 159.7635 128.999 -113.9378 11.7062 -109.9064 7.1569 132.8009 12.8084 129.8716 -104.4844 175.1277 -63.734 54.5505 58.7101 179.8485 -61.8671 -67.3731 53.7653 172.0497 175.6872 -63.4582 55.1803 59.8336 -179.3117 -60.6733 -66.461 54.3936 173.0321 -176.4844 -55.9113 62.4839 65.8638 -173.5631 -55.1679 -59.137 61.4361 179.8314 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 161 192 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 32 32 32 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= 6670 NPrTT= 32446 LenC2= 6278 LenP2D= 20670. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 3.72D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00301 0.00477 0.00531 0.00544 0.00630 0.00861 0.00915 0.00993 0.01298 0.02168 0.04005 0.05117 0.05356 0.05401 0.05472 0.05541 0.05634 0.05691 0.05706 0.05725 0.05741 0.05742 0.05750 0.05779 0.05802 0.05993 0.06177 0.07270 0.09707 0.10287 0.11054 0.11100 0.11107 0.11450 0.13377 0.13520 0.13547 0.13567 0.14662 0.15795 0.15930 0.15994 0.16000 0.16001 0.16002 0.16019 0.16024 0.16117 0.17001 0.19257 0.20987 0.21876 0.21977 0.22062 0.22618 0.24388 0.25160 0.27194 0.27691 0.28745 0.30554 0.30666 0.30778 0.31316 0.31621 0.32528 0.32839 0.33130 0.33185 0.33205 0.33243 0.33283 0.33291 0.33529 0.33717 0.33779 0.33874 0.33935 0.33970 0.34159 0.34250 0.34257 0.34397 0.35318 0.37222 0.37874 0.38149 0.39846 0.45806 RFO step: Lambda=-5.76932851D-08. 1 2 3 0.00185434 0.00000265 0.00000000 0.00000163 0.00000018 0.00000018 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 R31 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 A51 A52 A53 A54 A55 A56 A57 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 D61 D62 D63 3.86695 2.73330 2.79924 2.76196 2.81778 2.77614 2.78394 2.91940 2.90208 2.08152 2.09711 2.09963 2.09472 2.88550 2.09904 2.09481 2.88711 2.08792 2.09151 2.88743 2.10160 2.10292 2.08872 2.08596 2.08519 2.08964 2.08668 2.08672 2.08861 2.08537 2.08646 1.98269 2.02154 1.95683 1.86900 1.88785 1.81779 2.00253 1.94568 1.92954 1.96504 1.85889 1.94727 1.97671 1.79455 1.92316 1.86285 1.93132 1.91148 1.92683 1.92927 1.90202 1.87091 1.89641 1.91008 1.94173 1.95028 1.89361 1.85454 1.89960 1.90111 1.94359 1.95009 1.91309 1.87844 1.90925 1.91154 1.94074 1.93672 1.88706 1.92543 1.93188 1.92752 1.89355 1.89509 1.88936 1.92291 1.93559 1.93100 1.89310 1.89209 1.88795 1.92577 1.92950 1.92990 1.89423 1.89222 1.89119 -1.27912 2.82757 0.72831 3.10547 -1.07757 0.98731 -0.90386 1.20649 -3.00177 2.98633 -1.20205 0.88301 2.96916 0.87208 -1.22507 3.12827 -1.04424 1.02112 -1.25315 2.86072 0.86158 2.93480 0.76549 -1.23365 0.72461 -1.44471 2.83934 2.58533 -1.59789 0.50791 -1.61310 0.48686 2.59266 0.60536 2.70532 -1.47206 3.11951 -1.06769 1.02441 1.04845 -3.13875 -1.04665 -1.07103 1.02495 3.11706 -3.13847 -1.04229 1.05275 1.07872 -3.10828 -1.01325 -1.06710 1.02909 3.12412 -3.14006 -1.04454 1.04986 1.05234 -3.13533 -1.04093 -1.04882 1.04671 3.14111 -0.00001 0.00003 0.00001 0.00003 0.00006 0.00002 -0.00003 -0.00004 0.00001 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-0.00014 -0.00016 0.00071 0.00053 0.00068 0.00009 0.00019 0.00030 0.00040 0.00039 0.00040 0.00039 0.00032 0.00028 0.00022 0.00016 0.00011 0.00039 0.00033 0.00028 -0.00064 -0.00088 -0.00065 -0.00053 -0.00076 -0.00053 -0.00059 -0.00082 -0.00059 -0.00028 -0.00026 -0.00021 -0.00025 -0.00023 -0.00019 -0.00033 -0.00031 -0.00026 0.00016 0.00012 0.00021 0.00034 0.00031 0.00039 0.00006 0.00003 0.00011 0.00023 0.00019 0.00022 0.00024 0.00020 0.00023 0.00018 0.00013 0.00017 -0.00013 0.00008 0.00003 -0.00005 0.00013 0.00007 -0.00005 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00008 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00008 0.00001 0.00010 0.00005 0.00000 0.00004 0.00005 -0.00024 -0.00002 -0.00004 0.00002 0.00006 -0.00006 0.00004 -0.00007 0.00013 0.00009 -0.00001 -0.00018 0.00004 0.00003 -0.00004 0.00001 -0.00003 -0.00004 0.00007 -0.00008 0.00017 0.00007 -0.00015 -0.00002 0.00002 -0.00001 0.00006 0.00002 -0.00004 -0.00003 0.00000 0.00008 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00005 -0.00007 -0.00004 0.00000 0.00004 0.00003 0.00004 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00014 -0.00018 -0.00022 -0.00149 -0.00154 -0.00147 -0.00013 -0.00015 -0.00011 0.00078 0.00064 0.00081 0.00045 0.00043 0.00024 0.00022 0.00020 0.00025 -0.00005 -0.00003 -0.00002 -0.00022 -0.00020 -0.00019 0.00003 0.00005 0.00006 -0.00135 -0.00124 -0.00132 -0.00116 -0.00104 -0.00112 -0.00126 -0.00115 -0.00123 -0.00024 -0.00018 -0.00025 -0.00019 -0.00013 -0.00020 -0.00022 -0.00017 -0.00023 0.00056 0.00055 0.00050 0.00049 0.00048 0.00043 0.00058 0.00057 0.00053 0.00014 0.00015 0.00010 0.00010 0.00010 0.00006 0.00015 0.00015 0.00011 -0.00011 0.00030 0.00002 -0.00018 0.00019 0.00013 -0.00007 -0.00017 0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00001 -0.00003 0.00000 -0.00010 -0.00002 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00013 0.00010 0.00016 0.00023 0.00027 -0.00012 -0.00026 0.00021 -0.00029 -0.00004 0.00024 -0.00020 -0.00011 0.00007 0.00003 -0.00012 -0.00005 0.00001 0.00001 0.00005 0.00009 0.00009 -0.00006 -0.00005 -0.00009 -0.00005 0.00016 -0.00006 0.00005 -0.00005 -0.00026 0.00006 0.00026 0.00000 0.00005 -0.00003 -0.00004 -0.00002 0.00004 0.00007 0.00006 -0.00003 0.00000 -0.00006 -0.00003 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00006 -0.00001 0.00003 -0.00006 -0.00001 -0.00002 -0.00054 -0.00054 -0.00061 -0.00244 -0.00254 -0.00240 -0.00049 -0.00029 -0.00027 0.00149 0.00117 0.00148 0.00054 0.00062 0.00054 0.00061 0.00059 0.00065 0.00034 0.00029 0.00025 0.00000 -0.00005 -0.00008 0.00043 0.00038 0.00034 -0.00200 -0.00212 -0.00197 -0.00168 -0.00180 -0.00165 -0.00185 -0.00197 -0.00182 -0.00051 -0.00044 -0.00046 -0.00044 -0.00036 -0.00039 -0.00055 -0.00047 -0.00049 0.00071 0.00067 0.00071 0.00083 0.00078 0.00082 0.00064 0.00060 0.00064 0.00037 0.00033 0.00032 0.00034 0.00029 0.00029 0.00032 0.00028 0.00027 3.86684 2.73360 2.79926 2.76178 2.81798 2.77626 2.78386 2.91923 2.90211 2.08154 2.09709 2.09960 2.09470 2.88551 2.09902 2.09481 2.88702 2.08790 2.09143 2.88742 2.10159 2.10291 2.08872 2.08594 2.08518 2.08965 2.08665 2.08671 2.08861 2.08537 2.08644 1.98257 2.02163 1.95699 1.86923 1.88811 1.81767 2.00227 1.94589 1.92926 1.96500 1.85913 1.94706 1.97660 1.79462 1.92319 1.86273 1.93127 1.91148 1.92685 1.92932 1.90211 1.87100 1.89635 1.91003 1.94163 1.95023 1.89377 1.85448 1.89965 1.90105 1.94332 1.95015 1.91334 1.87844 1.90930 1.91151 1.94070 1.93670 1.88711 1.92549 1.93193 1.92749 1.89355 1.89503 1.88932 1.92294 1.93557 1.93101 1.89307 1.89208 1.88798 1.92582 1.92950 1.92994 1.89417 1.89221 1.89116 -1.27966 2.82703 0.72770 3.10303 -1.08011 0.98491 -0.90435 1.20620 -3.00204 2.98782 -1.20088 0.88450 2.96970 0.87270 -1.22453 3.12888 -1.04365 1.02177 -1.25281 2.86101 0.86184 2.93480 0.76544 -1.23373 0.72504 -1.44433 2.83969 2.58333 -1.60001 0.50594 -1.61478 0.48506 2.59101 0.60351 2.70336 -1.47388 3.11899 -1.06813 1.02395 1.04801 -3.13911 -1.04703 -1.07158 1.02448 3.11656 -3.13776 -1.04162 1.05346 1.07955 -3.10750 -1.01242 -1.06646 1.02968 3.12476 -3.13968 -1.04420 1.05019 1.05267 -3.13503 -1.04064 -1.04849 1.04699 3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000012 0.008653 0.001854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.608670e-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 R31 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 8 6 9 7 10 6 7 14 15 16 17 11 18 19 12 20 21 13 22 23 24 25 26 27 28 29 30 31 32 2.0463 1.4464 1.4813 1.4616 1.4911 1.4691 1.4732 1.5449 1.5357 1.1015 1.1097 1.1111 1.1085 1.5269 1.1108 1.1085 1.5278 1.1049 1.1068 1.528 1.1121 1.1128 1.1053 1.1038 1.1034 1.1058 1.1042 1.1042 1.1052 1.1035 1.1041 -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 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 A51 A52 A53 A54 A55 A56 A57 6 6 7 1 1 1 6 6 7 2 2 2 3 3 5 4 4 4 5 5 16 2 2 2 11 11 18 3 3 3 12 12 20 4 4 4 13 13 22 8 8 8 24 24 25 9 9 9 27 27 28 10 10 10 30 30 31 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 9 10 6 7 14 7 14 14 3 5 15 5 15 15 5 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 113.5999 115.8254 112.1183 107.086 108.1656 104.1519 114.7364 111.4793 110.5548 112.5885 106.5067 111.5702 113.2572 102.8202 110.1888 106.7335 110.6563 109.5195 110.3994 110.5389 108.9779 107.1954 108.6563 109.4393 111.2528 111.7427 108.4958 106.2572 108.8389 108.9255 111.3593 111.7319 109.6118 107.6267 109.3918 109.5234 111.1963 110.966 108.1208 110.319 110.6885 110.4388 108.4926 108.5807 108.2521 110.1749 110.9012 110.638 108.4669 108.4089 108.1714 110.3383 110.5525 110.5752 108.5315 108.4162 108.3571 -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 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 D61 D62 8 8 8 6 6 6 9 9 9 6 6 6 10 10 10 7 7 7 1 1 1 7 7 7 14 14 14 1 1 1 6 6 6 14 14 14 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 8 8 8 6 6 6 9 9 9 7 7 7 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 5 15 11 18 19 2 5 15 12 20 21 5 16 17 13 22 23 2 3 15 2 3 15 2 3 15 4 16 17 4 16 17 4 16 17 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -73.2883 162.0078 41.729 177.9302 -61.7402 56.5689 -51.7873 69.1269 -171.9886 171.1044 -68.8724 50.5928 170.1206 49.9665 -70.1914 179.2365 -59.8307 58.5058 -71.8003 163.9073 49.3652 168.1518 43.8594 -70.6827 41.5169 -82.7755 162.6824 148.1284 -91.5525 29.101 -92.4239 27.8952 148.5487 34.6846 155.0037 -84.3428 178.7346 -61.1741 58.6946 60.0717 -179.837 -59.9683 -61.3657 58.7255 178.5942 -179.8212 -59.7186 60.3179 61.8061 -178.0913 -58.0549 -61.1403 58.9622 178.9987 -179.9119 -59.8475 60.1528 60.2944 -179.6411 -59.6409 -60.0927 59.9718 -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|-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 0 0 0 235.99849999999986 AuxInfo=1/0/N:13,11,12,10,8,9,7,5,6,1,4,2,3/E:(2,3)(5,6)(12,13)/rA:32BrOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s4s5;s2;s3;s4;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.233951 0.000000 4.151819 2.324509 0.000000 3.897492 4.208563 3.360455 0.000000 1.974235 2.324800 2.480918 2.323431 0.000000 2.848445 1.425110 1.416999 3.373073 1.541936 0.000000 2.896163 3.687925 2.869624 1.450805 1.525731 2.560551 0.000000 4.401627 1.458566 2.918295 5.526661 3.693014 2.431454 4.953111 0.000000 4.923350 2.834208 1.461654 3.154247 3.028617 2.453609 3.322259 3.500352 0.000000 5.114465 5.582534 4.353193 1.452647 3.680553 4.623833 2.430158 6.831292 4.071785 0.000000 5.205851 2.343067 4.157238 6.361801 4.635761 3.671456 6.012391 1.516553 4.326557 7.722613 0.000000 6.326956 4.027901 2.348784 4.346405 4.458290 3.660711 4.547733 4.256010 1.516490 4.927431 5.054445 0.000000 6.140392 6.257639 5.184171 2.337947 4.632729 5.553019 3.688008 7.497576 4.483324 1.518203 8.168343 5.217393 0.000000 2.521517 2.391141 2.945274 2.260526 1.124491 2.194137 2.175300 3.842813 2.972372 3.710953 4.453081 4.487209 4.313436 0.000000 2.950473 2.121647 1.977039 4.140545 2.251245 1.110918 3.035452 2.652702 3.324270 5.264240 4.073239 4.283800 6.364180 3.140182 0.000000 3.607698 3.921837 2.474475 2.095372 2.197560 2.583996 1.107986 4.967317 3.143938 2.676559 6.195770 4.088746 4.025956 2.990131 2.831721 0.000000 2.822852 4.506776 3.896767 2.085977 2.217093 3.410609 1.104383 5.787768 4.426503 2.688691 6.839351 5.631640 4.033754 2.861807 3.679099 1.811171 0.000000 4.295464 2.080514 3.439512 6.059538 4.002654 2.740316 5.249061 1.103538 4.330850 7.351853 2.193539 5.066953 8.177158 4.372012 2.519284 5.216536 5.948235 0.000000 5.098637 2.091200 2.539237 5.577903 4.056959 2.625409 5.078323 1.104453 3.063486 6.752712 2.197986 3.464431 7.394325 4.261688 2.826995 4.883549 6.012725 1.813039 0.000000 4.815996 3.422692 2.076732 2.212547 2.844102 2.841153 2.747001 4.373576 1.107949 3.023449 5.166954 2.202056 3.378633 2.691435 3.757660 2.707386 3.810595 5.148604 4.083702 0.000000 4.886136 2.383195 2.095956 3.614971 3.152180 2.594909 3.844791 3.025155 1.103983 4.718656 3.516815 2.197449 4.959481 2.799006 3.582449 3.916987 4.913610 4.010804 2.773156 1.815208 0.000000 5.556793 5.741493 4.104639 2.090366 4.010000 4.641134 2.676478 6.843795 3.921307 1.103909 7.866122 4.499435 2.193610 4.239577 5.157397 2.444587 3.057142 7.333739 6.608635 2.977566 4.771025 0.000000 5.102753 6.177777 5.103025 2.088014 4.039511 5.165150 2.684494 7.482215 5.021040 1.104072 8.406461 5.944350 2.191930 4.171318 5.683149 3.045412 2.468371 7.892422 7.500681 4.016618 5.635047 1.809019 0.000000 6.133239 3.325990 4.935154 7.392071 5.645192 4.556040 6.995730 2.171867 5.152545 8.727036 1.094857 5.657435 9.181136 5.530228 4.795072 7.091348 7.824902 2.548462 2.607506 6.078564 4.392377 8.804169 9.429043 0.000000 5.620119 2.627728 4.179940 6.146698 4.758706 3.926986 6.049279 2.171723 3.968364 7.461657 1.097717 4.635617 7.715158 4.366533 4.559731 6.266662 6.952403 3.106457 2.522797 4.778024 3.004453 7.635973 8.231617 1.777594 0.000000 4.830166 2.543727 4.718321 6.474850 4.618536 3.939129 6.099911 2.166817 4.926668 7.897203 1.099846 5.864820 8.346429 4.357939 4.340792 6.450319 6.805431 2.559988 3.103842 5.614564 4.078881 8.171532 8.480404 1.777546 1.760284 0.000000 7.087562 4.781113 3.330138 4.705348 5.166399 4.555825 5.197691 5.049074 2.169017 5.144402 5.616808 1.095128 5.117062 5.000562 5.286341 4.842077 6.271718 5.955144 4.296856 2.560410 2.597891 4.772800 6.224855 6.210001 5.009471 6.414072 0.000000 6.659403 4.003185 2.631355 5.237155 4.937104 3.851163 5.254117 3.842869 2.171794 5.935444 4.593903 1.097352 6.282431 5.015482 4.328813 4.770336 6.336422 4.626199 2.883772 3.113885 2.526322 5.506337 6.917753 5.016850 4.241774 5.532100 1.776296 0.000000 6.574552 4.646883 2.557005 4.420328 4.725123 3.968179 4.510303 4.902728 2.168072 4.754327 5.895768 1.098382 5.204642 4.952974 4.402514 3.825300 5.522914 5.558183 4.078574 2.563185 3.104491 4.103831 5.722108 6.478421 5.598630 6.693855 1.776235 1.760714 0.000000 7.092800 7.317335 6.100423 3.321365 5.643144 6.548196 4.563131 8.533187 5.411092 2.173377 9.233532 5.969030 1.094971 5.387171 7.301166 4.789164 4.779930 9.200251 8.376745 4.320047 5.956374 2.592770 2.548659 10.233271 8.765943 9.434734 5.790783 7.059108 5.831293 0.000000 5.978281 6.297747 5.620519 2.551477 4.664978 5.764182 3.937123 7.617787 4.898311 2.168562 8.140807 5.821428 1.099443 4.151775 6.640231 4.530862 4.179336 8.308675 7.655859 3.825531 5.160674 3.102047 2.555416 9.191174 7.666139 8.188609 5.707093 6.838074 5.968457 1.777004 0.000000 6.425997 5.972267 4.828051 2.612556 4.713622 5.388446 3.980274 7.097596 3.880692 2.172872 7.694074 4.445910 1.097735 4.306692 6.274179 4.197836 4.575334 7.877465 6.892313 2.835389 4.325511 2.525145 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2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21229 0.77134 1.36211 1.04578 1.25585 0.53725 0.26722 0.45111 0.03881 0.02918 0.03013 1.13234 0.85937 0.94194 0.90788 0.98343 1.25617 1.19848 0.16212 0.42460 0.38170 1.13232 0.85940 0.94090 0.89303 1.31293 1.05511 1.07639 0.46713 0.24731 0.26110 1.13238 0.85937 0.94344 0.91266 1.07350 1.26975 1.08017 0.26704 0.41571 0.32791 1.17449 0.81387 0.72642 0.80319 0.89456 0.75375 0.91104 0.10276 0.09093 0.29476 1.17454 0.81398 0.76789 0.46278 0.84622 0.74929 0.90273 0.03819 0.06861 0.17319 1.17440 0.81413 0.74724 0.60722 0.86338 0.95216 0.78222 0.06894 0.16375 0.05481 1.17440 0.81420 0.74913 0.59304 0.71411 0.94163 0.93854 0.01973 0.14904 0.11920 1.17437 0.81417 0.74449 0.61939 0.96564 0.90933 0.72724 0.18125 0.07063 0.05918 1.17441 0.81423 0.75013 0.58253 0.76836 0.89481 0.92944 0.06113 0.14523 0.09277 1.17420 0.81433 0.72816 0.67485 0.91671 0.92486 0.88795 0.19686 0.21787 0.15952 1.17421 0.81431 0.72790 0.67351 0.92627 0.87335 0.92864 0.22691 0.12679 0.22280 1.17421 0.81433 0.72811 0.67355 0.92458 0.93577 0.86820 0.21095 0.23011 0.12772 0.49501 0.16674 0.51468 0.23388 0.51227 0.25328 0.51448 0.25600 0.51809 0.27589 0.51588 0.27005 0.51159 0.23266 0.51418 0.26587 0.51812 0.28782 0.51814 0.28299 0.51255 0.28031 0.51180 0.26442 0.50946 0.25083 0.51235 0.28048 0.51257 0.26653 0.51118 0.26260 0.51236 0.27974 0.50955 0.25409 0.51163 0.26260 0.7077 -2.5872 0.3903 2.7105 -76.9755 -97.4124 -89.7191 -2.2682 -1.8697 0.2411 11.0601 -9.3767 -1.6834 -2.2682 -1.8697 0.2411 9.9334 -91.3861 103.2266 6.1763 -30.0649 27.0681 3.6880 -27.5442 44.4083 1.9721 -2661.4580 -1568.9952 -785.6748 113.4537 5.6209 140.0047 328.2828 11.7367 327.4162 -745.5278 -601.8825 -392.0899 104.4673 0.1472 45.8041 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 0 0 0 235.99849999999986 AuxInfo=1/0/N:13,11,12,10,8,9,7,5,6,1,4,2,3/E:(2,3)(5,6)(12,13)/rA:32BrOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s4s5;s2;s3;s4;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.254719 0.000000 4.253472 2.419145 0.000000 4.141034 4.352305 3.133238 0.000000 2.046302 2.397601 2.511167 2.411579 0.000000 2.903725 1.446398 1.461565 3.301773 1.544878 0.000000 2.916374 3.795624 2.947994 1.469067 1.535715 2.594336 0.000000 4.328324 1.481292 3.061766 5.629084 3.742111 2.449860 5.025944 0.000000 5.073666 2.911823 1.491106 3.169173 3.140559 2.501670 3.585612 3.662310 0.000000 5.310066 5.699720 4.091223 1.473195 3.749811 4.514295 2.440944 6.874970 4.150417 0.000000 5.157115 2.421388 4.373651 6.713227 4.791666 3.749366 6.214114 1.526941 4.606571 8.051107 0.000000 6.477516 4.246531 2.415172 4.065356 4.527632 3.771657 4.668833 4.654837 1.527793 4.618339 5.590536 0.000000 6.530253 6.513045 4.861689 2.422444 4.821244 5.502322 3.759171 7.687065 4.458849 1.527963 8.735298 4.648484 0.000000 2.550061 2.531960 2.980737 2.481473 1.101494 2.201392 2.181638 4.007513 3.088919 3.943731 4.776745 4.566805 4.734355 0.000000 2.941684 2.122219 2.021755 3.942109 2.191236 1.109741 2.945593 2.608929 3.377265 4.965247 4.053894 4.417117 6.121875 3.099730 0.000000 3.396042 4.058626 2.781086 2.131724 2.186875 2.659406 1.111079 5.048645 3.742224 2.636995 6.401078 4.586843 4.063466 3.070835 2.652662 0.000000 2.810293 4.568803 4.032266 2.115440 2.186693 3.484474 1.108477 5.834180 4.650820 2.778420 6.953268 5.753228 4.131294 2.696756 3.711524 1.806726 0.000000 4.143444 2.116767 3.519541 6.017464 3.966837 2.716419 5.172040 1.110765 4.441512 7.198812 2.189736 5.400573 8.178810 4.456371 2.417596 5.054665 5.879427 0.000000 5.097567 2.125097 2.733823 5.672353 4.158440 2.687794 5.235555 1.108527 3.269392 6.790330 2.194182 3.944731 7.505632 4.462387 2.835740 5.117368 6.169947 1.801073 0.000000 4.898084 3.356611 2.123238 2.345896 2.882380 2.829430 3.100213 4.411354 1.104880 3.381492 5.292449 2.187355 3.574357 2.615714 3.794337 3.504516 4.074193 5.152644 4.211706 0.000000 5.169758 2.506347 2.125768 3.963324 3.442935 2.694845 4.262027 3.141346 1.106780 5.101394 3.785085 2.193466 5.365429 3.193552 3.641578 4.539290 5.265757 4.101466 2.830337 1.807378 0.000000 5.584697 5.784004 3.860428 2.120160 4.019848 4.471676 2.693788 6.786098 4.152529 1.112121 8.084502 4.387186 2.190955 4.445422 4.734430 2.410655 3.187360 7.025772 6.579897 3.636586 5.201117 0.000000 5.333812 6.319812 4.936615 2.122360 4.127669 5.120569 2.685578 7.549994 5.131228 1.112817 8.724901 5.704439 2.188571 4.356271 5.470257 2.933740 2.559928 7.774150 7.577598 4.337339 6.028399 1.801390 0.000000 6.056051 3.394982 5.106668 7.675260 5.767209 4.600040 7.142257 2.173789 5.401469 8.963597 1.105303 6.195898 9.657385 5.836755 4.732283 7.218935 7.901903 2.535177 2.549619 6.195197 4.599377 8.908617 9.661928 0.000000 5.633236 2.684203 4.438951 6.640246 4.980438 4.033915 6.377028 2.177373 4.303128 7.986198 1.103844 5.230921 8.487109 4.755496 4.579490 6.666242 7.165437 3.107482 2.537740 4.951950 3.318363 8.096555 8.728426 1.792803 0.000000 4.772087 2.659775 4.944055 6.913606 4.800716 4.035722 6.303985 2.173903 5.228384 8.312917 1.103434 6.382059 9.062925 4.725981 4.321093 6.599799 6.896180 2.535376 3.107063 5.749832 4.431614 8.441430 8.876405 1.793462 1.788576 0.000000 7.226715 4.929570 3.392804 4.574233 5.245279 4.637173 5.401349 5.374337 2.173071 5.079398 6.094512 1.105790 4.783681 5.079440 5.395629 5.462829 6.440869 6.231931 4.691016 2.543688 2.545942 4.995245 6.180020 6.705151 5.550952 6.882865 0.000000 6.864477 4.338893 2.663788 4.957552 5.054396 3.998983 5.336810 4.382581 2.181098 5.530679 5.303544 1.104226 5.679928 5.206968 4.468479 5.114233 6.443827 5.085293 3.480830 3.105862 2.542350 5.167118 6.593220 5.731835 5.009009 6.216975 1.793218 0.000000 6.659510 4.870106 2.664876 3.800963 4.689755 4.088528 4.471633 5.355761 2.177787 4.018188 6.451170 1.104245 4.049468 4.869628 4.594247 4.235039 5.520205 5.957269 4.664245 2.526090 3.108608 3.612452 5.109847 7.061709 6.196125 7.200985 1.792580 1.788630 0.000000 7.431642 7.529474 5.737082 3.393604 5.794354 6.445560 4.598180 8.656658 5.403673 2.174891 9.758119 5.393345 1.105246 5.788628 6.970281 4.748630 4.869135 9.103936 8.420924 4.595726 6.357948 2.537657 2.533249 10.652584 9.527919 10.111953 5.504884 6.378634 4.646084 0.000000 6.569447 6.705060 5.386226 2.675465 4.969209 5.846091 4.050192 7.985805 4.841696 2.176318 8.900950 5.223109 1.103533 4.666400 6.573062 4.605083 4.266454 8.531896 7.913499 3.819855 5.597185 3.107458 2.534837 9.883291 8.587528 9.134403 5.229758 6.301894 4.805676 1.792943 0.000000 6.779537 6.212808 4.433459 2.678554 4.886870 5.297128 4.060586 7.279314 3.802501 2.177038 8.285237 3.755367 1.104106 4.755788 5.984549 4.297153 4.671824 7.867040 6.976767 3.012784 4.707075 2.536481 3.106758 9.159861 7.955553 8.722183 3.770934 4.804899 3.183388 1.792109 1.790052 0.000000 0.5409113 0.3913053 0.2388186 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= 166 166 167 167 167 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6670 NPrTT= 32446 LenC2= 6252 LenP2D= 20447. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.39D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 166 166 166 166 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -592.340933304265 -592.409737384195 -0.068804079930 -592.597045573740 -0.187308189545 -592.607044306273 -0.009998732533 -592.611086254189 -0.004041947916 -592.611208731643 -0.000122477454 -592.611220105974 -0.000011374331 -592.611221323887 -0.000001217913 -592.611221376954 -0.000000053066 -592.611221386439 -0.000000009485 -592.611221387529 -0.000000001090 -592.611221387597 -0.000000000069 -592.611221387630 -0.000000000032 -592.611221388 13 5.814636188640e+02 -3.115667742942e+03 1.073385136714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746535. IVT= 106325 IEndB= 106325 NGot= 939524096 MDV= 836233977 LenX= 836233977 LenY= 836204975 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.78411335e-01 -1.01788788e+00 1.53547887e-01 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 35 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001798586 0.017462651 -0.008597613 -0.001845837 0.014704693 0.005032020 0.002200873 -0.019748029 -0.015337137 -0.000183099 0.001687177 0.007950618 -0.001064400 -0.006194397 0.003708833 -0.000689733 0.008506240 0.001465836 0.004190443 0.000792677 0.001122920 0.001177051 0.002280253 0.003333304 0.005704788 -0.003601518 0.003074757 -0.002461606 0.002466935 0.007540503 -0.006277903 0.002068231 0.002977433 -0.000074424 -0.004764162 0.003480279 0.006485202 -0.002212933 0.003898399 -0.001157830 -0.004365891 -0.014319093 0.003488598 0.006504948 -0.000339423 -0.002549948 0.000692637 -0.003466383 -0.002277229 0.002690818 -0.003888568 -0.005154739 -0.001043463 -0.002936602 -0.004441045 -0.002067449 -0.001161993 -0.002431322 -0.001200934 0.006066095 0.001013422 -0.000716242 0.003526632 0.003209206 -0.005140438 -0.002858207 0.005442303 -0.000524547 -0.002888133 -0.006793090 -0.001711594 -0.000097181 0.002033821 -0.003682392 0.002564395 0.000264103 0.002630221 -0.002821012 0.001969773 -0.002319060 0.006322491 -0.005093583 0.000929939 0.000372058 0.003577287 -0.000805207 -0.002667690 0.006004302 -0.003457474 0.000152022 0.000878344 0.003718010 -0.001325964 -0.003345141 -0.003579701 0.000116403 0.019748029 0.005169017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -592.624165995117 -592.624212111779 -0.000046116662 -592.624210720864 0.000001390915 -592.624212469143 -0.000001748278 -592.624212493843 -0.000000024700 -592.624212495679 -0.000000001836 -592.624212495783 -0.000000000104 -592.624212495783 0.000000000000 -592.624212496 8 5.808473361416e+02 -3.086259444477e+03 1.059134072765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746535. IVT= 106325 IEndB= 106325 NGot= 939524096 MDV= 836233977 LenX= 836233977 LenY= 836204975 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= 14365 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 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 -18.768428 -18.767446 -18.763768 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-0.52836 -1.10843 0.09888 -0.21396 0.08600 0.20213 -0.00785 0.31198 -0.15364 0.25716 -0.23602 -0.16432 0.00255 0.06888 -0.21774 -0.10345 -0.13752 -0.00733 0.08501 -0.03352 0.16933 0.11923 -0.03174 0.07440 -0.30387 0.15313 0.31543 -0.79509 -0.27413 -0.00271 -0.22187 0.16083 -0.09764 0.23784 -0.08266 -0.04252 -0.20645 -0.25015 -0.35505 -0.27632 -0.78493 0.22839 -0.04415 0.04782 0.49716 0.42313 -0.71749 0.14423 0.44959 0.51998 0.25568 -0.99282 0.44042 -0.61656 -0.23307 0.07196 -0.33522 -0.31532 0.35435 0.19172 1.23560 1.20829 0.89234 0.24239 -0.41695 -0.13029 -0.12023 -0.05186 0.15257 -0.05464 -0.16147 -0.05426 0.02392 -0.10922 -0.06245 -0.01860 -0.08511 -0.00956 -0.02080 -0.04144 -0.08051 0.06591 -0.09130 -0.03156 -0.00083 0.00345 0.00436 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 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 30 H 1S 2S 31 H 1S 2S 32 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 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 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21385 0.76764 1.34895 1.05279 1.24772 0.53803 0.30111 0.45873 0.03843 0.03079 0.02948 1.13240 0.85934 0.94404 0.92243 0.95083 1.24674 1.21567 0.15597 0.42746 0.40593 1.13242 0.85932 0.94725 0.90928 1.32029 1.04085 1.04160 0.46951 0.28330 0.25713 1.13240 0.85937 0.94385 0.92178 1.09423 1.21498 1.09688 0.29475 0.36645 0.36661 1.17455 0.81388 0.73009 0.78961 0.88807 0.73896 0.90335 0.09323 0.12436 0.28678 1.17460 0.81397 0.76553 0.48550 0.81369 0.74956 0.90970 0.03145 0.06527 0.15799 1.17443 0.81415 0.74716 0.60935 0.85892 0.91224 0.81140 0.06402 0.11078 0.08590 1.17443 0.81421 0.74737 0.60115 0.72298 0.92939 0.92424 0.01333 0.14422 0.13980 1.17441 0.81422 0.74487 0.61686 0.97632 0.90771 0.69903 0.17933 0.07419 0.05553 1.17444 0.81425 0.74788 0.59071 0.78374 0.87870 0.91184 0.07363 0.11772 0.10983 1.17422 0.81435 0.72679 0.68246 0.89346 0.92171 0.90233 0.16851 0.21445 0.18521 1.17423 0.81435 0.72703 0.68079 0.92888 0.86445 0.92046 0.24079 0.12166 0.21503 1.17423 0.81435 0.72663 0.68364 0.91671 0.91883 0.88090 0.20596 0.21131 0.14984 0.50650 0.16885 0.51485 0.24843 0.51191 0.27299 0.51203 0.26480 0.51527 0.28098 0.51471 0.27235 0.51197 0.24438 0.51430 0.26975 0.51464 0.28758 0.51513 0.29265 0.50807 0.28634 0.50899 0.26673 0.50841 0.25464 0.50798 0.28751 0.50930 0.26807 0.50925 0.26725 0.50794 0.28457 0.50864 0.26075 0.50900 0.26356 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 30 31 32 Br O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.027506 -0.260791 -0.260963 -0.291302 -0.542885 0.032749 -0.188359 -0.211131 -0.242477 -0.202732 -0.683483 -0.687659 -0.682387 0.324648 0.236716 0.215109 0.223167 0.203749 0.212942 0.243652 0.215949 0.197781 0.192214 0.205594 0.224286 0.236949 0.204511 0.222629 0.223493 0.207489 0.230611 0.227437 0.00000 2.51880844e-01 -9.51810388e-01 2.90734181e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6402 -2.4193 0.0739 2.5036 -75.6593 -97.6664 -89.0316 -1.0615 -1.6650 -0.2340 11.7931 -10.2140 -1.5791 -1.0615 -1.6650 -0.2340 12.1044 -104.2845 86.8095 11.4503 -36.6357 15.7835 4.7896 -32.5469 38.7544 2.1989 -2785.9052 -1750.1805 -676.4192 221.4398 -0.6733 257.7936 370.5761 3.1696 371.9174 -787.1667 -615.5770 -401.6185 119.9563 -0.6508 87.0671 0 -592.6242125 8.194E-9 1.937E-5 8.7679157,-7.5938631,-1.1740526,-0.789217,-1.237851,-0.1739997 C01 [X(C9H19Br1O3)] 0.2518808 -0.9518104 0.0290734 @ 0.000007628 -0.000005038 0.000013971 -0.000039734 -0.000000997 -0.000017779 -0.000015663 -0.000012027 -0.000046268 0.000040273 -0.000016820 -0.000007979 -0.000074607 -0.000001836 -0.000035996 0.000077120 0.000044186 0.000009645 -0.000013042 -0.000016029 -0.000014863 -0.000006120 -0.000006329 -0.000009825 -0.000011644 0.000015363 0.000082055 -0.000023779 0.000016921 0.000016198 -0.000005537 -0.000020761 -0.000012308 0.000018778 0.000018778 -0.000007263 0.000002567 0.000001641 -0.000015409 0.000027149 0.000003740 0.000001429 -0.000004993 -0.000004663 0.000003294 0.000000542 0.000003318 0.000011083 -0.000002104 0.000005431 0.000001405 0.000000927 0.000012081 0.000011137 0.000004946 0.000000048 0.000005281 0.000005834 -0.000029049 -0.000011985 0.000007844 -0.000020740 -0.000016069 0.000004102 0.000000862 0.000006635 -0.000001533 0.000005527 0.000008004 -0.000004188 0.000001663 0.000003749 -0.000003020 0.000001226 -0.000004901 -0.000003883 -0.000006487 0.000002352 -0.000005272 -0.000006954 0.000001607 0.000008983 0.000004636 -0.000000902 0.000003785 0.000003049 0.000006306 0.000000545 0.000004604 0.000011204 0.000001378 -0.000001067 0.000003829 0.000002717 0.000005724 0.000002361 235.99849999999986 AuxInfo=1/0/N:13,11,12,10,8,9,7,5,6,1,4,2,3/E:(2,3)(5,6)(12,13)/rA:32BrOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s4s5;s2;s3;s4;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000246849 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H19BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.99849999999986 0 1 AuxInfo=1/0/N:13,11,12,10,8,9,7,5,6,1,4,2,3/E:(2,3)(5,6)(12,13)/rA:32BrOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s4s5;s2;s3;s4;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31479.inp" -scrdir="/scratch/" chk=000246849-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 000246849 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 79 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 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 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| 0.000239 0.000056 0.101592 0.030667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.513483e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.6538119937 169 383 169 52 52 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 32 32 32 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 0 0 0 235.99849999999986 AuxInfo=1/0/N:13,11,12,10,8,9,7,5,6,1,4,2,3/E:(2,3)(5,6)(12,13)/rA:32BrOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s4s5;s2;s3;s4;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.254720 0.000000 4.253473 2.419144 0.000000 4.141034 4.352305 3.133238 0.000000 2.046302 2.397601 2.511167 2.411579 0.000000 2.903725 1.446399 1.461564 3.301772 1.544878 0.000000 2.916374 3.795625 2.947995 1.469068 1.535715 2.594336 0.000000 4.328324 1.481292 3.061766 5.629084 3.742111 2.449860 5.025945 0.000000 5.073666 2.911823 1.491106 3.169173 3.140559 2.501669 3.585612 3.662310 0.000000 5.310066 5.699720 4.091223 1.473195 3.749811 4.514294 2.440945 6.874971 4.150416 0.000000 5.157116 2.421388 4.373651 6.713228 4.791666 3.749367 6.214115 1.526941 4.606571 8.051107 0.000000 6.477516 4.246530 2.415172 4.065356 4.527632 3.771657 4.668834 4.654838 1.527794 4.618339 5.590536 0.000000 6.530253 6.513045 4.861689 2.422444 4.821244 5.502322 3.759171 7.687065 4.458848 1.527963 8.735298 4.648484 0.000000 2.550061 2.531960 2.980737 2.481473 1.101495 2.201392 2.181639 4.007513 3.088918 3.943732 4.776745 4.566805 4.734355 0.000000 2.941684 2.122219 2.021756 3.942109 2.191235 1.109741 2.945593 2.608930 3.377265 4.965247 4.053895 4.417118 6.121876 3.099730 0.000000 3.396042 4.058626 2.781087 2.131723 2.186875 2.659406 1.111078 5.048646 3.742223 2.636995 6.401079 4.586843 4.063465 3.070835 2.652663 0.000000 2.810293 4.568803 4.032266 2.115441 2.186693 3.484475 1.108477 5.834180 4.650819 2.778420 6.953268 5.753229 4.131294 2.696756 3.711524 1.806726 0.000000 4.143445 2.116767 3.519541 6.017464 3.966837 2.716420 5.172041 1.110765 4.441512 7.198813 2.189736 5.400573 8.178810 4.456371 2.417597 5.054665 5.879428 0.000000 5.097568 2.125097 2.733822 5.672353 4.158440 2.687794 5.235556 1.108528 3.269392 6.790330 2.194182 3.944730 7.505632 4.462387 2.835741 5.117368 6.169947 1.801073 0.000000 4.898084 3.356611 2.123237 2.345896 2.882380 2.829430 3.100214 4.411354 1.104879 3.381492 5.292449 2.187355 3.574357 2.615714 3.794337 3.504515 4.074193 5.152644 4.211705 0.000000 5.169758 2.506346 2.125768 3.963325 3.442935 2.694845 4.262029 3.141346 1.106781 5.101394 3.785085 2.193467 5.365430 3.193552 3.641579 4.539291 5.265758 4.101466 2.830337 1.807378 0.000000 5.584697 5.784004 3.860428 2.120160 4.019848 4.471676 2.693788 6.786098 4.152529 1.112120 8.084503 4.387186 2.190955 4.445422 4.734430 2.410654 3.187359 7.025772 6.579897 3.636586 5.201117 0.000000 5.333812 6.319812 4.936616 2.122360 4.127669 5.120569 2.685578 7.549994 5.131227 1.112817 8.724901 5.704439 2.188571 4.356271 5.470257 2.933740 2.559929 7.774151 7.577598 4.337339 6.028399 1.801389 0.000000 6.056052 3.394982 5.106667 7.675259 5.767209 4.600039 7.142257 2.173788 5.401469 8.963597 1.105303 6.195898 9.657385 5.836755 4.732283 7.218935 7.901903 2.535176 2.549618 6.195197 4.599377 8.908617 9.661928 0.000000 5.633236 2.684203 4.438951 6.640246 4.980438 4.033915 6.377029 2.177373 4.303129 7.986198 1.103844 5.230921 8.487108 4.755495 4.579490 6.666242 7.165437 3.107481 2.537740 4.951950 3.318362 8.096555 8.728426 1.792803 0.000000 4.772087 2.659775 4.944055 6.913606 4.800717 4.035723 6.303985 2.173903 5.228384 8.312917 1.103434 6.382058 9.062925 4.725981 4.321093 6.599799 6.896180 2.535376 3.107063 5.749832 4.431614 8.441430 8.876405 1.793462 1.788575 0.000000 7.226715 4.929570 3.392805 4.574233 5.245280 4.637173 5.401350 5.374338 2.173072 5.079398 6.094513 1.105790 4.783681 5.079440 5.395630 5.462829 6.440870 6.231931 4.691016 2.543688 2.545943 4.995246 6.180020 6.705151 5.550953 6.882865 0.000000 6.864478 4.338892 2.663788 4.957552 5.054397 3.998983 5.336811 4.382582 2.181099 5.530679 5.303544 1.104226 5.679928 5.206968 4.468480 5.114233 6.443827 5.085293 3.480830 3.105862 2.542351 5.167119 6.593220 5.731834 5.009009 6.216976 1.793219 0.000000 6.659510 4.870106 2.664876 3.800963 4.689755 4.088528 4.471634 5.355761 2.177787 4.018188 6.451170 1.104244 4.049468 4.869628 4.594247 4.235039 5.520205 5.957269 4.664244 2.526090 3.108608 3.612453 5.109847 7.061709 6.196125 7.200984 1.792580 1.788629 0.000000 7.431642 7.529474 5.737082 3.393604 5.794354 6.445559 4.598180 8.656658 5.403672 2.174891 9.758119 5.393345 1.105246 5.788628 6.970281 4.748630 4.869135 9.103936 8.420923 4.595726 6.357948 2.537656 2.533249 10.652583 9.527919 10.111953 5.504883 6.378634 4.646084 0.000000 6.569447 6.705059 5.386226 2.675466 4.969209 5.846090 4.050192 7.985805 4.841695 2.176318 8.900950 5.223109 1.103532 4.666400 6.573062 4.605083 4.266454 8.531896 7.913499 3.819855 5.597184 3.107458 2.534837 9.883291 8.587528 9.134402 5.229758 6.301894 4.805676 1.792943 0.000000 6.779537 6.212808 4.433459 2.678553 4.886869 5.297128 4.060586 7.279314 3.802500 2.177037 8.285238 3.755368 1.104106 4.755787 5.984548 4.297152 4.671824 7.867040 6.976766 3.012784 4.707075 2.536481 3.106757 9.159860 7.955553 8.722182 3.770934 4.804900 3.183388 1.792108 1.790052 0.000000 C9H19BrO3 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 0 0 0 235.99849999999986 AuxInfo=1/0/N:13,11,12,10,8,9,7,5,6,1,4,2,3/E:(2,3)(5,6)(12,13)/rA:32BrOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s3s5;s4s5;s2;s3;s4;s8;s9;s10;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5409112 0.3913053 0.2388185 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= 6670 NPrTT= 32446 LenC2= 6252 LenP2D= 20447. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 4.39D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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= 165 165 166 167 167 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -592.363523050584 -592.422877549216 -0.059354498633 -592.605852027166 -0.182974477950 -592.617535487803 -0.011683460636 -592.623788422883 -0.006252935080 -592.624109207848 -0.000320784966 -592.624134468663 -0.000025260814 -592.624137504029 -0.000003035366 -592.624137652395 -0.000000148366 -592.624137682254 -0.000000029859 -592.624137683570 -0.000000001316 -592.624137683671 -0.000000000101 -592.624137683700 -0.000000000029 -592.624137684 13 5.808476511117e+02 -3.086260235593e+03 1.059134634804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746819. IVT= 106609 IEndB= 106609 NGot= 939524096 MDV= 836233693 LenX= 836233693 LenY= 836204691 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523603 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105649668. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 6.15D-15 1.01D-09 XBig12= 1.33D+02 2.78D+00. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.15D-15 1.01D-09 XBig12= 1.71D+01 7.17D-01. 96 vectors produced by pass 2 Test12= 6.15D-15 1.01D-09 XBig12= 5.06D-02 2.52D-02. 96 vectors produced by pass 3 Test12= 6.15D-15 1.01D-09 XBig12= 1.03D-05 3.19D-04. 43 vectors produced by pass 4 Test12= 6.15D-15 1.01D-09 XBig12= 6.96D-10 3.40D-06. 3 vectors produced by pass 5 Test12= 6.15D-15 1.01D-09 XBig12= 3.54D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 432 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.856 14.100 138.086 -0.634 -2.783 93.057 211.462 34.336 205.906 -0.852 -3.807 158.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1587.700S 2018-01-29T09:33:53.000+01:00 -18.76842 -18.76743 -18.76376 -10.00168 -9.96041 -9.95407 -9.94826 -9.94404 -9.93003 -9.89107 -9.88686 -9.88308 -0.96526 -0.93614 -0.90521 -0.76033 -0.69959 -0.69544 -0.67642 -0.65458 -0.60355 -0.56396 -0.55133 -0.54446 -0.51346 -0.46299 -0.45403 -0.44300 -0.43485 -0.41479 -0.41009 -0.40025 -0.38922 -0.36786 -0.35236 -0.34871 -0.34126 -0.33801 -0.33276 -0.33097 -0.31930 -0.31483 -0.31254 -0.30888 -0.29457 -0.27392 -0.25541 -0.24298 -0.24050 -0.21952 -0.21333 -0.20864 -0.06150 0.03735 0.04278 0.05546 0.05886 0.06751 0.07784 0.07940 0.09965 0.10097 0.10650 0.10912 0.11306 0.12677 0.13456 0.14251 0.15227 0.15604 0.15930 0.16678 0.17193 0.17298 0.18000 0.18143 0.18345 0.18545 0.18838 0.19395 0.19960 0.20108 0.21358 0.21976 0.22297 0.24082 0.25855 0.26950 0.27331 0.27728 0.28109 0.28743 0.30035 0.30449 0.31370 0.32320 0.32405 0.33435 0.34428 0.35907 0.36044 0.38450 0.39536 0.40765 0.41714 0.42804 0.44244 0.45665 0.46506 0.46847 0.47163 0.48377 0.50019 0.51100 0.53581 0.59628 0.68250 0.74710 0.79505 0.81268 0.83747 0.85751 0.86209 0.88263 0.90226 0.91207 0.93391 0.93621 0.94362 0.96573 0.97353 0.98974 1.00941 1.03132 1.04882 1.06011 1.07452 1.07798 1.08400 1.09457 1.10716 1.11923 1.12489 1.13549 1.16350 1.18629 1.20512 1.21834 1.25996 1.27749 1.29595 1.30595 1.37578 1.68281 1.75062 1.82108 6.80749 22.43313 22.49302 22.51635 22.52873 22.56780 22.60015 22.62257 22.63408 22.64357 41.51505 41.53453 41.56493 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 30 31 32 Br O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.027486 -0.260791 -0.261051 -0.291377 -0.542704 0.032692 -0.188388 -0.211207 -0.242212 -0.202555 -0.683520 -0.687667 -0.682410 0.324594 0.236756 0.215093 0.223150 0.203772 0.212961 0.243579 0.215882 0.197739 0.192198 0.205595 0.224301 0.236960 0.204488 0.222625 0.223478 0.207470 0.230594 0.227439 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O O C C C C C C C C C -0.027486 -0.260791 -0.261051 -0.291377 -0.218110 0.269448 0.249855 0.205526 0.217250 0.187382 -0.016664 -0.037075 -0.016907 0.00000 6.85667299e-01 5.89525889e-01 3.89820980e-01 1.53856457e+02 1.41000394e+01 1.38085636e+02 -6.33551312e-01 -2.78253371e+00 9.30565733e+01 -12.2072 -8.2572 0.0008 0.0009 0.0009 5.3010 13.3916 27.8812 37.2332 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 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|A|A|A|A|A|A|A|A|A -2.8380 27.8125 37.1743 53.2792 58.4044 66.9042 93.7281 123.7094 145.4106 152.4131 168.8215 206.4138 218.8472 231.9040 243.6618 249.6950 255.1672 276.3705 339.3660 351.9504 420.1335 493.9833 509.3499 614.4946 699.7529 780.0893 811.6297 814.5834 816.8947 838.0716 846.1928 913.6073 952.6406 985.7366 1004.6484 1028.9068 1052.0572 1057.6557 1079.9641 1096.7402 1109.5080 1126.0181 1129.0069 1136.5555 1138.0659 1141.2829 1170.2188 1203.8190 1249.7600 1253.0032 1256.6008 1271.4172 1319.9820 1338.3550 1344.7323 1368.5011 1378.2090 1389.1440 1393.4035 1397.3827 1403.7295 1459.2258 1460.3302 1460.3889 1467.2213 1478.1730 1479.3226 1481.8197 1490.3391 1492.3378 1495.2312 2925.8066 2952.7373 2953.0391 2975.6938 2987.5985 2988.2465 2993.1301 2993.7995 2994.0997 3012.6956 3014.1012 3056.7349 3085.1810 3090.8013 3091.4422 3095.8387 3098.1818 3099.5635 3101.5439 2.6061 3.7569 3.1043 2.6754 1.8134 2.3170 3.6621 2.4969 3.5423 2.8658 4.1184 2.7327 4.2749 1.4737 1.3200 1.6528 1.9914 3.5465 3.3487 3.4269 3.3271 3.7482 3.5482 5.3310 4.3144 3.1869 1.1084 1.0962 1.1052 2.6821 2.8459 2.0483 5.5475 3.9271 2.7515 2.9476 3.9069 3.5540 2.9907 2.3211 2.1223 1.9554 2.4057 1.4488 1.4541 1.5831 1.2436 1.2153 1.1497 1.1473 1.1501 1.2018 1.2030 1.2493 1.2206 1.2418 1.3185 1.2418 1.2659 1.3048 1.4051 1.0409 1.0413 1.0405 1.0822 1.0511 1.0508 1.0468 1.0797 1.0781 1.0847 1.0555 1.0568 1.0578 1.1064 1.0585 1.0608 1.0381 1.0553 1.0364 1.1055 1.1048 1.1051 1.0986 1.0992 1.0990 1.1012 1.0870 1.1009 1.1012 0.0000 0.0017 0.0025 0.0045 0.0036 0.0061 0.0190 0.0225 0.0441 0.0392 0.0692 0.0686 0.1206 0.0467 0.0462 0.0607 0.0764 0.1596 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