Gaussian 09 GINC-KIMIK2067 CBGUSER 000255848 EM64L-G09RevD.01 12-Feb-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 385.9772999999998 0 1 AuxInfo=1/0/N:15,16,10,11,12,13,7,8,17,20,14,18,9,19,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1,20.1/rA:35BrBrO1NNN1CCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s14;s17;s3s5s18;s6s18;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1615.inp" -scrdir="/scratch/" chk=000255848.chk nprocshared=4 mem=3GB #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 000255848 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 79 79 16 14 14 14 12 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 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 3 0 2 2 2 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 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 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 R32 R33 R34 R35 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 12 13 19 7 8 9 19 34 35 20 12 21 22 13 23 24 10 11 15 25 16 26 27 28 29 30 15 16 17 31 32 18 33 19 20 1.9585 1.9585 1.2234 1.4821 1.4827 1.3981 1.3898 1.0042 1.0098 1.1581 1.5306 1.1153 1.1178 1.5305 1.1152 1.118 1.4217 1.4191 1.3854 1.088 1.3877 1.0885 1.1059 1.1039 1.1059 1.1038 1.4132 1.4088 1.453 1.0932 1.0931 1.357 1.1095 1.5005 1.4218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 19 19 34 4 4 4 12 12 21 4 4 4 13 13 23 4 4 10 9 9 15 9 9 16 1 1 1 7 7 27 2 2 2 8 8 29 15 15 16 10 10 14 11 11 14 14 14 18 17 17 19 3 3 5 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 9 34 35 35 12 21 22 21 22 22 13 23 24 23 24 24 10 11 11 15 25 25 16 26 26 7 27 28 27 28 28 8 29 30 29 30 30 16 17 17 14 31 31 14 32 32 18 33 33 19 20 20 5 18 18 116.3836 121.802 121.7761 124.3664 119.0671 116.5495 110.1327 109.5069 109.9202 110.7015 110.6766 105.8151 109.7744 109.6749 110.1414 110.7234 110.671 105.7891 120.6254 120.7028 118.6691 120.1143 120.6293 119.2551 120.2963 120.7302 118.9716 109.7997 107.5544 107.486 112.0319 112.2649 107.4836 109.8041 107.5538 107.4914 112.0007 112.2483 107.5247 118.2025 118.5028 123.2839 121.4082 119.1646 119.4223 121.2836 118.8109 119.8934 128.0506 114.9313 117.0116 117.3552 124.3164 118.3098 119.5663 122.2059 118.2273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 6 6 20 20 18 18 1 1 -1 -2 180.625 estimate D2E/DX2|estimate D2E/DX2 180.6734 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 34 34 35 35 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 11 11 4 4 10 10 9 9 25 25 9 9 26 26 16 16 17 17 15 15 17 17 15 15 16 16 14 14 33 33 17 17 20 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 21 22 12 21 22 13 23 24 13 23 24 10 11 10 11 3 18 3 18 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 15 25 15 25 16 26 16 26 14 31 14 31 14 32 14 32 10 31 10 31 11 32 11 32 18 33 18 33 19 20 19 20 3 5 3 5 -92.6397 29.3184 145.1616 85.1456 -152.8962 -37.0531 -94.4829 27.3803 143.4159 87.7311 -150.4057 -34.37 0.8874 -179.7183 178.5536 -2.0521 -179.1062 1.155 -0.6647 179.5966 -179.1231 -59.6836 61.3734 59.6294 179.0689 -59.8741 -57.3726 62.0669 -176.8761 -179.9078 -60.4862 60.5897 58.8573 178.2789 -60.6452 -58.1227 61.2989 -177.6252 179.7564 0.1749 0.35 -179.2315 179.4086 -0.0786 -1.1855 179.3273 1.1326 -179.6783 -179.2802 -0.0911 0.5558 179.2829 -179.948 -1.221 -1.7512 179.0618 179.4053 0.2183 0.8978 -177.8157 179.682 0.9685 -149.5489 29.4905 31.6703 -149.2903 -179.3403 2.2587 1.6375 -176.7635 -0.8893 178.8422 177.6107 -2.6579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 210 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 35 35 35 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= 11026 NPrTT= 55050 LenC2= 9539 LenP2D= 30391. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 5.16D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00360 0.00363 0.00595 0.00604 0.00711 0.00761 0.00898 0.01711 0.01764 0.01785 0.01818 0.01827 0.01830 0.01902 0.01984 0.01996 0.02056 0.02078 0.02095 0.02135 0.02161 0.02657 0.04238 0.04279 0.04844 0.04928 0.05380 0.05433 0.05448 0.05695 0.05696 0.07299 0.07805 0.09012 0.09093 0.12660 0.12731 0.14644 0.15329 0.15668 0.15984 0.15998 0.16000 0.16000 0.16000 0.16010 0.16039 0.16042 0.16066 0.16619 0.21873 0.21995 0.22030 0.22239 0.22281 0.22866 0.23438 0.24108 0.24572 0.24977 0.24985 0.25047 0.25247 0.25659 0.26651 0.29201 0.29369 0.30289 0.31779 0.31963 0.32049 0.32123 0.32688 0.32984 0.33035 0.33225 0.33257 0.33478 0.34120 0.34300 0.34450 0.34899 0.35028 0.35406 0.39788 0.40201 0.40977 0.42594 0.43227 0.43661 0.45836 0.45981 0.46372 0.47119 0.47726 0.48518 0.55090 0.87156 1.17582 RFO step: Lambda=-2.63738700D-07. 1 2 3 0.00174162 0.00000153 0.00000000 0.00000132 0.00000079 0.00000079 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 R32 R33 R34 R35 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 A58 A59 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.83057 3.82953 2.39818 2.79133 2.79163 2.65429 2.61132 1.92719 1.92525 2.27002 2.91338 2.08604 2.08548 2.91324 2.08615 2.08533 2.70676 2.71019 2.64477 2.06631 2.64387 2.06659 2.07817 2.07975 2.07825 2.07971 2.70099 2.70251 2.74225 2.07259 2.06605 2.61693 2.08167 2.86824 2.70080 2.03989 2.12035 2.12295 2.13652 2.05946 2.08720 1.93296 1.90126 1.93414 1.90818 1.92601 1.85955 1.93332 1.90107 1.93456 1.90806 1.92538 1.85970 2.11841 2.11660 2.04817 2.10609 2.11033 2.06675 2.11862 2.10475 2.05979 1.91447 1.84324 1.84190 1.96652 1.96241 1.92720 1.91425 1.84372 1.84219 1.96706 1.96183 1.92675 2.03702 2.05434 2.19182 2.13489 2.07445 2.07383 2.12155 2.06390 2.09772 2.29766 2.02679 1.95873 2.04180 2.18177 2.05962 2.13529 2.12449 2.02340 3.20036 3.14990 -1.66471 0.43454 2.47492 1.47584 -2.70808 -0.66771 -1.66102 0.43818 2.47887 1.48161 -2.70237 -0.66169 -0.04977 3.09087 3.09074 -0.05181 -3.14114 -0.00113 0.00076 3.14077 -3.12409 -1.07615 1.11536 1.06397 3.11190 -0.97977 -0.97582 1.07211 -3.01956 -3.13706 -1.08834 1.10252 1.05109 3.09981 -0.99251 -0.98845 1.06027 -3.03205 3.14072 -0.00665 0.00004 3.13586 3.13732 -0.01115 -0.00519 3.12953 0.00477 3.14009 -3.13120 0.00413 0.00570 -3.14114 -3.12919 0.00716 -0.00431 -3.13964 3.13641 0.00108 -0.00091 -3.13716 -3.14155 0.00539 3.13909 -0.00291 -0.00346 3.13772 3.13995 -0.00171 -0.00125 3.14028 -0.00151 -3.14154 3.14014 0.00011 0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00005 -0.00006 0.00003 0.00000 0.00003 0.00004 0.00000 0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00005 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00006 -0.00001 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 -0.00001 -0.00004 0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00008 -0.00005 -0.00003 -0.00001 0.00005 -0.00005 0.00003 0.00001 -0.00004 0.00000 0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00004 0.00002 0.00001 0.00004 0.00002 0.00001 0.00003 0.00004 0.00004 0.00004 -0.00004 0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00003 -0.00003 0.00039 0.00040 0.00006 0.00010 0.00009 0.00001 0.00010 0.00001 -0.00007 -0.00015 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00004 0.00000 0.00006 0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00012 0.00006 -0.00007 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00000 0.00004 -0.00008 0.00004 0.00019 -0.00004 -0.00016 0.00006 -0.00007 -0.00006 0.00004 0.00008 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-0.00001 0.00057 -0.00044 -0.00023 -0.00025 -0.00006 -0.00008 -0.00004 -0.00001 -0.00009 -0.00001 0.00000 0.00012 0.00010 0.00001 0.00001 0.00012 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00008 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00010 0.00006 0.00006 -0.00012 -0.00021 0.00005 0.00016 0.00012 0.00003 0.00000 -0.00018 -0.00005 0.00007 0.00003 0.00002 0.00001 -0.00011 -0.00005 0.00010 0.00007 -0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00006 0.00002 -0.00008 0.00015 0.00017 0.00018 -0.00014 -0.00017 -0.00015 0.00024 0.00014 0.00019 -0.00020 -0.00020 -0.00011 0.00010 -0.00007 -0.00003 -0.00005 -0.00005 0.00010 -0.00009 0.00000 0.00009 -0.00008 -0.00002 0.00010 0.00012 -0.00029 0.00016 0.00004 0.00005 -0.00008 0.00097 0.00015 0.00066 0.00053 0.00064 0.00131 0.00117 0.00128 0.00095 0.00085 0.00099 0.00030 0.00021 0.00034 0.00007 0.00007 0.00074 0.00074 -0.00012 0.00025 -0.00023 0.00013 -0.00023 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0.00014 -0.00003 -0.00016 -0.00009 0.00008 0.00010 0.00015 -0.00002 -0.00018 -0.00009 -0.00002 -0.00007 0.00009 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00012 -0.00009 -0.00003 0.00005 0.00003 -0.00008 0.00006 0.00006 -0.00011 0.00010 0.00038 0.00146 0.00136 0.00134 0.00163 0.00153 0.00150 0.00218 0.00200 0.00198 0.00201 0.00183 0.00181 0.00104 0.00123 0.00121 0.00140 -0.00082 0.00057 -0.00065 0.00073 0.00010 0.00025 -0.00002 0.00014 0.00028 0.00001 0.00017 0.00032 0.00005 0.00034 0.00050 0.00022 0.00045 0.00061 0.00033 0.00046 0.00062 0.00034 -0.00003 0.00016 -0.00021 -0.00002 -0.00002 0.00037 0.00016 0.00055 0.00006 0.00014 -0.00012 -0.00004 0.00004 0.00017 -0.00034 -0.00021 0.00014 0.00006 0.00007 -0.00001 -0.00019 -0.00032 -0.00011 -0.00025 -0.00084 -0.00100 -0.00091 -0.00107 -0.00024 -0.00019 -0.00009 -0.00004 0.00089 -0.00048 0.00085 -0.00053 3.83073 3.82967 2.39818 2.79135 2.79168 2.65429 2.61133 1.92719 1.92518 2.26999 2.91345 2.08605 2.08553 2.91332 2.08615 2.08540 2.70674 2.71021 2.64479 2.06629 2.64389 2.06657 2.07815 2.07974 2.07822 2.07969 2.70102 2.70251 2.74217 2.07257 2.06606 2.61694 2.08168 2.86822 2.70070 2.03999 2.12033 2.12287 2.13650 2.05948 2.08720 1.93314 1.90122 1.93408 1.90804 1.92604 1.85957 1.93349 1.90099 1.93452 1.90787 1.92546 1.85975 2.11844 2.11659 2.04815 2.10608 2.11032 2.06677 2.11866 2.10473 2.05978 1.91454 1.84333 1.84204 1.96650 1.96226 1.92711 1.91433 1.84381 1.84234 1.96704 1.96165 1.92666 2.03701 2.05427 2.19191 2.13492 2.07443 2.07381 2.12153 2.06390 2.09774 2.29778 2.02670 1.95870 2.04186 2.18179 2.05953 2.13535 2.12455 2.02329 3.20046 3.15028 -1.66325 0.43591 2.47625 1.47747 -2.70655 -0.66621 -1.65885 0.44018 2.48085 1.48362 -2.70054 -0.65987 -0.04873 3.09210 3.09195 -0.05041 3.14123 -0.00056 0.00010 3.14150 -3.12399 -1.07591 1.11533 1.06411 3.11219 -0.97976 -0.97565 1.07243 -3.01951 -3.13672 -1.08784 1.10274 1.05154 3.10042 -0.99218 -0.98799 1.06089 -3.03172 3.14069 -0.00650 -0.00017 3.13583 3.13731 -0.01078 -0.00502 3.13008 0.00482 3.14024 -3.13132 0.00410 0.00574 -3.14097 -3.12953 0.00695 -0.00416 -3.13958 3.13648 0.00106 -0.00110 -3.13748 3.14152 0.00514 3.13825 -0.00391 -0.00438 3.13665 3.13971 -0.00190 -0.00134 3.14024 -0.00062 3.14117 3.14098 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000023 0.006438 0.001742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.130699e-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 R32 R33 R34 R35 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 12 13 19 7 8 9 19 34 35 20 12 21 22 13 23 24 10 11 15 25 16 26 27 28 29 30 15 16 17 31 32 18 33 19 20 2.0271 2.0265 1.2691 1.4771 1.4773 1.4046 1.3819 1.0198 1.0188 1.2012 1.5417 1.1039 1.1036 1.5416 1.1039 1.1035 1.4324 1.4342 1.3995 1.0934 1.3991 1.0936 1.0997 1.1006 1.0998 1.1005 1.4293 1.4301 1.4511 1.0968 1.0933 1.3848 1.1016 1.5178 1.4292 -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|-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 7 7 8 19 19 34 4 4 4 12 12 21 4 4 4 13 13 23 4 4 10 9 9 15 9 9 16 1 1 1 7 7 27 2 2 2 8 8 29 15 15 16 10 10 14 11 11 14 14 14 18 17 17 19 3 3 5 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 9 9 34 35 35 12 21 22 21 22 22 13 23 24 23 24 24 10 11 11 15 25 25 16 26 26 7 27 28 27 28 28 8 29 30 29 30 30 16 17 17 14 31 31 14 32 32 18 33 33 19 20 20 5 18 18 116.877 121.4869 121.6361 122.4137 117.9986 119.5877 110.7507 108.9344 110.8181 109.3307 110.3522 106.5443 110.771 108.9232 110.8424 109.3239 110.3162 106.5531 121.3762 121.2723 117.3515 120.6703 120.913 118.416 121.388 120.5935 118.0173 109.6909 105.6098 105.5331 112.6735 112.4381 110.4204 109.6783 105.6372 105.5499 112.7043 112.4044 110.3947 116.7128 117.7051 125.5821 122.3203 118.8573 118.8215 121.556 118.2527 120.1907 131.6463 116.1267 112.227 116.9867 125.0059 118.0073 122.3433 121.7244 115.9322 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 A58 6 20 18 1 -1 183.3673 -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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 34 34 35 35 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 11 11 4 4 10 10 9 9 25 25 9 9 26 26 16 16 17 17 15 15 17 17 15 15 16 16 14 14 33 33 17 17 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 21 22 12 21 22 13 23 24 13 23 24 10 11 10 11 3 18 3 18 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 15 25 15 25 16 26 16 26 14 31 14 31 14 32 14 32 10 31 10 31 11 32 11 32 18 33 18 33 19 20 19 20 3 5 3 -95.3811 24.8975 141.8022 84.5596 -155.1618 -38.2571 -95.1696 25.1061 142.0288 84.8898 -154.8346 -37.9119 -2.8516 177.0938 177.0863 -2.9683 180.0259 -0.0646 0.0433 179.9527 -178.9971 -61.659 63.9053 60.9608 178.2989 -56.1368 -55.9105 61.4276 -173.0081 -179.7405 -62.3573 63.1698 60.2231 177.6062 -56.8666 -56.634 60.7491 -173.7237 179.9497 -0.3811 0.0023 179.6714 179.7554 -0.6387 -0.2971 179.3088 0.273 179.9142 -179.4043 0.2369 0.3265 -179.9742 -179.2893 0.41 -0.2469 -179.8881 179.703 0.0617 -0.0523 -179.7458 180.0023 0.3088 179.8566 -0.1667 -0.1984 179.7782 179.9057 -0.0979 -0.0717 179.9248 -0.0868 180.0032 179.9165 -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|-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 0 0 0 385.9772999999998 AuxInfo=1/0/N:15,16,10,11,12,13,7,8,17,20,14,18,9,19,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1,20.1/rA:35BrBrO1NNN1CCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s14;s17;s3s5s18;s6s18;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.419543 0.000000 10.930609 11.231450 0.000000 4.215752 4.213249 8.445228 0.000000 11.937752 11.384715 2.259636 9.094937 0.000000 10.088620 8.576336 4.719981 6.831175 3.529049 0.000000 2.865194 5.046810 9.247658 1.482136 10.120438 8.080097 0.000000 5.044635 2.865223 9.374028 1.482736 9.757096 7.112082 2.519598 0.000000 5.021931 5.039168 7.049965 1.398114 7.726768 5.674271 2.517038 2.517251 0.000000 4.870789 6.386216 6.355676 2.449682 7.369444 5.903702 2.903694 3.820581 1.421661 0.000000 6.364669 4.895855 6.531390 2.448437 6.880581 4.547279 3.818578 2.904140 1.419150 2.443552 0.000000 1.958506 5.993749 9.610296 2.470048 10.394696 8.278911 1.530605 3.335096 3.275242 3.446406 4.523021 0.000000 6.009691 1.958516 9.775230 2.465072 10.217668 7.723020 3.347757 1.530533 3.292652 4.545944 3.462856 4.528578 0.000000 7.231577 7.274640 4.226901 4.233447 5.000286 3.847193 5.170587 5.169834 2.835344 2.440682 2.437449 5.663707 5.704433 0.000000 6.085734 7.354579 4.981431 3.710861 6.108279 5.128214 4.289102 4.949645 2.432468 1.385418 2.798002 4.727823 5.582285 1.413151 0.000000 7.324640 6.124305 5.200849 3.713202 5.509641 3.489934 4.951502 4.291578 2.434508 2.801814 1.387739 5.552642 4.758425 1.408850 2.421492 0.000000 8.483219 8.582810 2.781372 5.685520 3.693167 3.532765 6.576640 6.599272 4.287519 3.748171 3.785462 7.001580 7.077804 1.453040 2.463342 2.518541 0.000000 9.562522 9.184438 2.388503 6.632775 2.481054 2.579791 7.646808 7.370896 5.254950 4.916091 4.490951 7.987765 7.871781 2.526585 3.708981 3.125130 1.357049 0.000000 10.790494 10.616278 1.223378 8.049413 1.389762 3.540480 8.990591 8.840880 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H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21275 0.77100 1.22958 1.22999 1.20577 0.41971 0.43406 0.40243 0.02368 0.02444 0.02125 1.21276 0.77092 1.27176 1.26191 1.13160 0.45810 0.46254 0.33526 0.02467 0.02437 0.02014 1.13242 0.85928 0.96912 0.83740 1.29328 1.04693 1.07506 0.43629 0.37351 0.22004 1.15912 0.83114 0.80751 0.73976 0.94810 1.09122 1.04369 0.04432 0.31639 0.19486 1.15911 0.83129 0.82570 0.72683 0.97785 1.18029 0.99362 0.21960 0.53762 0.19607 1.16033 0.82968 0.94276 0.74864 0.82326 0.84352 1.08324 0.20097 0.22210 0.15107 1.17434 0.81420 0.73373 0.65045 0.90081 0.83608 0.89041 0.17955 0.04624 0.15705 1.17434 0.81420 0.73362 0.65204 0.92060 0.85177 0.85512 0.18282 0.05636 0.14173 1.17440 0.81404 0.76908 0.30450 0.83200 0.85574 0.88837 -0.08977 0.03476 -0.05221 1.17427 0.81404 0.74490 0.53437 0.93176 0.85735 0.86873 0.08712 0.20625 0.15510 1.17427 0.81403 0.74598 0.53165 0.92885 0.85477 0.87307 0.07150 0.20217 0.18805 1.17442 0.81414 0.72734 0.80172 0.90142 0.83186 0.87885 0.26813 0.10161 0.20065 1.17442 0.81414 0.72755 0.80134 0.91845 0.85185 0.84110 0.28645 0.11859 0.16624 1.17426 0.81395 0.75260 0.39261 0.90884 0.85359 0.88120 -0.13233 -0.00502 -0.08301 1.17438 0.81393 0.75262 0.57430 0.93203 0.82309 0.86416 0.11119 0.18757 0.19051 1.17437 0.81389 0.75397 0.57089 0.93609 0.83263 0.85262 0.09930 0.18328 0.14644 1.17443 0.81380 0.75792 0.61811 0.93227 0.70121 0.95917 0.01864 0.20598 0.16079 1.17422 0.81400 0.74906 0.39073 0.92254 0.87008 0.86929 -0.05648 0.23371 -0.13349 1.17450 0.81399 0.79278 0.20619 0.89684 0.75161 0.85989 0.13438 0.15810 0.05850 1.17453 0.81347 0.78060 0.33589 0.80253 0.80727 0.96249 0.25448 0.20822 0.16202 0.50890 0.23491 0.50784 0.24168 0.50898 0.23461 0.50740 0.23794 0.51948 0.24152 0.51899 0.23984 0.50791 0.18277 0.50912 0.20134 0.50806 0.18402 0.50921 0.20231 0.51653 0.23665 0.51469 0.22733 0.50177 0.22724 0.49728 0.16309 0.49257 0.17128 2.3938 0.0157 -0.4800 2.4415 -135.3562 -145.8939 -148.2416 1.6602 -9.6429 3.4439 7.8077 -2.7300 -5.0777 1.6602 -9.6429 3.4439 -455.1123 -9.7182 -52.9025 -149.5468 -23.1291 73.6886 -63.3949 9.4979 -7.0509 29.5926 -11346.3837 -2872.8748 -1595.3485 -188.3275 -595.5008 -363.4833 727.9979 118.0724 679.6219 -2755.3557 -2449.3373 -702.5610 330.4569 22.2204 -115.9075 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 0 0 0 385.9772999999998 AuxInfo=1/0/N:15,16,10,11,12,13,7,8,17,20,14,18,9,19,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1,20.1/rA:35BrBrO1NNN1CCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s14;s17;s3s5s18;s6s18;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.590609 0.000000 10.862972 11.436181 0.000000 4.286462 4.286154 8.504335 0.000000 12.243216 11.435517 2.323017 9.247057 0.000000 11.020810 8.474036 4.801516 7.265872 3.475947 0.000000 2.931167 5.130080 9.244531 1.477106 10.260766 8.578113 0.000000 5.138089 2.930410 9.472099 1.477268 9.918588 7.489623 2.517359 0.000000 5.088222 5.098262 7.107914 1.404589 7.861117 6.071099 2.514356 2.516330 0.000000 4.915466 6.473432 6.324512 2.473760 7.462786 6.326496 2.922732 3.834899 1.432354 0.000000 6.466705 4.933882 6.642377 2.474089 6.995564 4.792383 3.834459 2.924819 1.434172 2.448698 0.000000 2.027052 6.116262 9.551019 2.484418 10.676272 9.162726 1.541694 3.378384 3.284278 3.430986 4.573018 0.000000 6.121980 2.026499 9.889249 2.484792 10.198007 7.624869 3.376589 1.541621 3.289723 4.576182 3.438372 4.594703 0.000000 7.341433 7.353016 4.249586 4.299054 5.034616 4.047801 5.227479 5.224662 2.894473 2.478034 2.469175 5.724661 5.728074 0.000000 6.143853 7.439212 4.927117 3.748952 6.163681 5.477003 4.322048 4.976662 2.460794 1.399550 2.806061 4.733456 5.610257 1.429302 0.000000 7.438121 6.159470 5.331303 3.754846 5.596860 3.617704 4.984712 4.323505 2.470704 2.822029 1.399076 5.614091 4.740039 1.430109 2.434296 0.000000 8.569474 8.669591 2.817775 5.747456 3.701293 3.628814 6.622949 6.658831 4.343084 3.771432 3.829905 7.047175 7.106446 1.451134 2.465216 2.562437 0.000000 9.870933 9.235982 2.437203 6.793001 2.459197 2.629303 7.806451 7.519805 5.403391 5.045286 4.599249 8.261080 7.867243 2.587344 3.808922 3.206095 1.384821 0.000000 10.974621 10.742695 1.269061 8.183974 1.381852 3.573936 9.098244 8.990163 6.781404 6.238397 6.081661 9.484685 9.342700 3.894530 4.894926 4.699933 2.475696 1.517806 0.000000 10.395188 8.695780 3.693201 6.893347 2.793296 1.201245 8.093164 7.349580 5.588230 5.593240 4.480769 8.628478 7.586930 3.170197 4.576524 3.138631 2.496221 1.429203 2.526588 0.000000 3.083205 4.694396 10.244797 2.111537 11.188858 9.331624 1.103885 2.568320 3.375536 3.951590 4.553971 2.173035 3.137828 6.177194 5.341338 5.802638 7.590926 8.732696 10.058400 8.930488 0.000000 3.050210 5.848245 8.856270 2.135051 10.040463 8.650137 1.103589 3.372535 2.708071 2.656416 4.094712 2.185906 3.948040 5.054404 3.982200 5.055924 6.367138 7.620104 8.821269 8.055470 1.769258 0.000000 4.708052 3.075140 10.412395 2.111578 10.925897 8.515208 2.569021 1.103943 3.375861 4.552984 3.952311 3.140320 2.172925 6.173235 5.794525 5.341610 7.614389 8.518233 9.973916 8.376688 2.312058 3.588621 0.000000 5.857724 3.055680 9.221955 2.135436 9.476857 6.869188 3.373654 1.103511 2.709645 4.095223 2.656527 3.951944 2.185324 5.046558 5.044342 3.977709 6.421713 7.146211 8.639243 6.835090 3.588599 4.231778 1.769342 0.000000 4.066487 6.942089 6.954239 2.737887 8.309456 7.391460 2.588338 4.210241 2.203744 1.093446 3.454165 2.926206 4.996972 3.451247 2.147287 3.914985 4.612452 5.948831 7.026980 6.611301 3.629629 2.076756 4.724592 4.656861 0.000000 6.936040 4.083153 7.470414 2.732223 7.552520 4.915293 4.204326 2.584231 2.202099 3.451976 1.093590 4.991630 2.926420 3.442664 3.899215 2.142608 4.701831 5.267029 6.781682 4.868767 4.718992 4.650111 3.625216 2.072278 4.381105 0.000000 2.553039 6.775149 8.725258 2.793165 9.936924 8.668595 2.212084 3.889127 3.117164 2.938183 4.364687 1.099721 5.176301 5.112959 4.072775 5.192701 6.339949 7.574932 8.721817 8.048106 3.108286 2.572118 3.868362 4.259666 2.427316 4.955533 0.000000 2.552452 5.809094 10.196479 2.807558 11.165542 9.417344 2.209814 3.240798 3.762228 4.194953 4.855826 1.100558 4.592489 6.287788 5.464659 5.985433 7.632620 8.760827 10.038802 8.992611 2.520848 3.113921 2.734004 3.666724 3.876751 5.073986 1.806981 0.000000 6.784474 2.552964 9.151274 2.799444 9.350359 6.760102 3.894844 2.212430 3.130046 4.377006 2.949763 5.181937 1.099762 5.122896 5.196476 4.083219 6.420537 7.084864 8.550214 6.748092 3.873221 4.264912 3.108365 2.567707 4.969381 2.427169 5.592549 5.313612 0.000000 5.811225 2.552181 10.403756 2.801704 10.868859 8.472513 3.232793 2.209315 3.758827 4.849111 4.194737 4.587852 1.100536 6.284784 5.974424 5.465953 7.664712 8.518217 9.949930 8.354350 2.728285 3.653775 2.524645 3.113646 5.068869 3.871062 5.303893 4.698893 1.806714 0.000000 6.351776 8.467940 4.567884 4.625976 6.171108 6.090645 4.945698 5.945352 3.446795 2.154829 3.902810 5.215747 6.588301 2.181110 1.096767 3.431472 2.652543 4.030714 4.818685 5.062303 5.982528 4.441954 6.694960 6.073331 2.449223 4.995979 4.455180 6.043883 6.198531 6.856136 0.000000 8.457970 6.349927 5.341612 4.617569 5.143027 2.648509 5.940678 4.928776 3.446606 3.915043 2.144960 6.581080 5.204060 2.193873 3.437035 1.093305 2.834060 2.975847 4.484908 2.439423 6.688310 6.074723 5.963910 4.417902 5.008160 2.430316 6.186107 6.854457 4.446606 6.029108 4.352458 0.000000 8.596423 9.504408 2.315603 6.261969 3.884077 4.598738 6.936827 7.329809 4.885830 4.014626 4.642960 7.267164 7.827987 2.174189 2.615383 3.506466 1.101572 2.070097 2.512419 3.416056 7.946072 6.551122 8.231304 7.190257 4.649450 5.602906 6.481568 7.950447 7.194614 8.287137 2.324311 3.911266 0.000000 12.479052 11.058029 3.245871 9.223717 1.019824 2.769042 10.343831 9.751642 7.874934 7.660578 6.860306 10.809049 9.970958 5.184435 6.449351 5.485538 4.011940 2.640803 2.111954 2.412370 11.225855 10.206923 10.773130 9.236402 8.586430 7.280965 10.127149 11.223785 9.096402 10.704158 6.620488 4.851772 4.438523 0.000000 13.028770 12.445343 2.544923 10.178727 1.018796 4.443540 11.142779 10.895728 8.783596 8.299567 7.971660 11.524858 11.182627 5.920619 6.961079 6.572872 4.529929 3.390879 2.066220 3.811405 12.088838 10.877876 11.896394 10.469564 9.092285 8.556613 10.749370 12.042734 10.333228 11.829936 6.851195 6.154618 4.527996 1.761818 0.000000 0.1838751 0.0829761 0.0579261 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11026 NPrTT= 55050 LenC2= 9487 LenP2D= 30128. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 4.45D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -807.359338023533 -807.303302931650 0.056035091883 -807.562947182633 -0.259644250983 -807.521473495080 0.041473687554 -807.646144288412 -0.124670793333 -807.671743707010 -0.025599418598 -807.673476468399 -0.001732761389 -807.673906535493 -0.000430067093 -807.673976688166 -0.000070152673 -807.673980285069 -0.000003596904 -807.673980662622 -0.000000377553 -807.673980796560 -0.000000133938 -807.673980801782 -0.000000005222 -807.673980802660 -0.000000000878 -807.673980802706 -0.000000000046 -807.673980802706 0.000000000000 -807.673980803 16 7.866729964949e+02 -4.564337511019e+03 1.622138947910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777334. IVT= 182876 IEndB= 182876 NGot= 402653184 MDV= 37200403 LenX= 37200403 LenY= 37146138 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.41786062e-01 6.16803174e-03 -1.88836539e-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 33 34 35 35 35 8 7 7 7 6 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 1 1 0.010759308 0.012468647 -0.010731853 0.009385380 -0.011204331 0.013234447 -0.009888193 0.009393122 -0.065296923 0.012737947 0.001408476 0.002299330 0.007409961 0.000360708 0.002803254 0.011942620 -0.009041403 0.090069716 -0.002959463 -0.010842058 -0.006963773 -0.005739807 0.009500307 0.005191558 0.010301971 0.001363207 0.000247366 0.005652713 0.002272069 -0.001209514 0.002876595 -0.001918171 0.003385782 -0.012170175 -0.003378275 0.014368989 -0.008646069 0.002022181 -0.016353084 -0.010882081 0.000380395 -0.003429351 -0.004423074 0.001188654 -0.008035541 -0.003876816 -0.005362901 0.009523018 0.016703412 0.004535557 -0.019431397 -0.016507700 -0.004367323 0.009711682 -0.006365682 -0.008027531 0.048479908 -0.009880520 0.007708783 -0.080572610 -0.005730545 0.003190534 0.002080341 0.004538867 0.000839448 0.007577414 -0.004557837 -0.003708958 -0.003526918 0.006153730 -0.000138789 -0.006501117 0.000539671 0.002620673 -0.001840177 0.000298290 -0.002851810 0.001294751 0.002372960 -0.001507856 -0.002659789 0.001786493 -0.001172659 -0.002105091 0.001424559 0.001775356 0.002965539 0.001104662 0.001396770 0.002386128 -0.001381563 0.000911280 -0.001446286 0.000136668 -0.000273506 0.000298782 -0.003908637 0.001379066 0.007952939 0.006744042 -0.001773406 0.013744491 -0.005951689 0.000853746 -0.007512012 0.090069716 0.015812941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -807.691717885962 -807.691788250915 -0.000070364953 -807.691788457872 -0.000000206957 -807.691788295061 0.000000162811 -807.691788768244 -0.000000473184 -807.691788780488 -0.000000012244 -807.691788781975 -0.000000001487 -807.691788782096 -0.000000000121 -807.691788782110 -0.000000000014 -807.691788782116 -0.000000000005 -807.691788782 10 7.859449026245e+02 -4.530250589497e+03 1.605431431360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777334. IVT= 182876 IEndB= 182876 NGot= 402653184 MDV= 37200403 LenX= 37200403 LenY= 37146138 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738318 -14.068768 -14.028088 -14.024252 -10.017254 -9.985678 -9.977970 -9.977431 -9.976822 -9.975913 -9.959686 -9.951944 -9.941660 -9.935702 -9.933484 -9.930500 -9.930217 -9.930102 -0.951683 -0.912854 -0.849189 -0.832683 -0.805034 -0.782139 -0.772374 -0.754343 -0.718759 -0.713839 -0.699818 -0.668325 -0.623671 -0.609031 -0.586759 -0.576668 -0.554233 -0.545499 -0.518054 -0.509639 -0.487364 -0.481177 -0.454388 -0.449018 -0.437352 -0.430377 -0.425886 -0.407958 -0.400826 -0.396276 -0.384738 -0.383599 -0.370141 -0.368513 -0.365523 -0.357048 -0.354939 -0.352193 -0.346114 -0.329987 -0.325313 -0.312395 -0.305715 -0.302748 -0.264579 -0.263227 -0.260878 -0.259685 -0.253643 -0.249932 -0.233684 -0.214088 -0.199592 -0.113157 -0.080275 -0.067913 -0.062017 -0.030434 -0.023537 -0.021963 0.013016 0.016997 0.022149 0.030638 0.031704 0.052789 0.053434 0.067405 0.070022 0.080619 0.085314 0.088617 0.091774 0.098297 0.103570 0.104475 0.110830 0.115475 0.122083 0.133403 0.134144 0.145095 0.154818 0.159124 0.163432 0.166578 0.172349 0.180612 0.191188 0.205371 0.210595 0.213698 0.219915 0.227844 0.236616 0.238600 0.245286 0.252797 0.258623 0.267700 0.280837 0.284910 0.291777 0.294296 0.302981 0.304009 0.309578 0.314033 0.323880 0.339352 0.347113 0.352964 0.354836 0.362903 0.364129 0.368191 0.371399 0.385066 0.391348 0.395360 0.400825 0.408291 0.410483 0.416895 0.419096 0.428129 0.432927 0.439568 0.444992 0.446422 0.450097 0.456796 0.462472 0.467719 0.474355 0.485619 0.492609 0.507922 0.513319 0.525107 0.534047 0.538677 0.549148 0.560424 0.583780 0.593262 0.609008 0.621596 0.626303 0.653194 0.668920 0.697092 0.699919 0.744309 0.782755 0.784140 0.798188 0.812245 0.828642 0.836773 0.847229 0.868570 0.880636 0.914509 0.922436 0.940975 0.960469 0.968037 0.987710 0.991212 1.005881 1.029066 1.038115 1.050962 1.071586 1.077415 1.081931 1.092079 1.106902 1.126903 1.135365 1.146107 1.163920 1.183769 1.224679 1.311498 1.320770 1.347267 1.375355 1.409925 1.447991 1.469797 1.526249 1.694145 6.295586 6.452674 22.256006 22.449714 22.459662 22.469812 22.519142 22.550483 22.557293 22.572710 22.599946 22.609444 22.666985 22.736283 22.755202 22.777120 31.450092 31.492926 31.515745 41.553534 29.117779 22.046866 22.045729 22.047900 15.958048 15.956933 15.957942 15.957950 15.958080 15.958096 15.947000 15.954158 15.953446 15.954097 15.954056 15.953683 15.953879 15.953637 2.472349 1.796704 2.164952 2.175521 1.503025 0.953735 0.967714 1.511883 1.175950 1.533703 1.533607 1.487171 1.522672 1.315225 1.528236 1.435456 1.753272 1.455817 1.131258 1.363023 1.389153 1.342990 1.112534 1.022552 1.320152 1.349981 1.356274 1.372474 1.205172 1.190423 1.192287 1.420904 1.028345 1.078801 1.466031 1.180721 1.662373 1.172062 1.661948 1.398318 1.427865 1.906821 1.269960 1.580908 0.810528 0.753576 0.732250 0.730307 1.123394 1.355480 2.013258 2.359540 1.574519 1.577390 1.322848 1.394491 1.381669 1.896533 1.862313 1.907324 0.431460 0.456860 0.717410 0.438598 0.408574 0.937310 0.866851 1.365133 1.582241 1.026341 1.605131 0.983520 1.291800 1.133166 1.769449 1.287315 1.072933 1.289640 1.419075 1.298151 1.163485 1.266352 1.320443 1.392892 1.357469 1.328218 1.531018 1.510445 1.744302 1.535742 1.472901 1.516580 1.544314 1.063394 1.394338 1.364187 1.445036 1.487100 1.599050 1.482697 1.336393 1.409666 1.543811 1.524442 1.394253 1.576927 1.712051 1.561752 1.552835 1.569477 1.849657 1.536229 1.799029 1.831795 2.207732 2.053870 1.976936 1.978498 1.941298 1.902431 1.461627 1.724867 2.076540 1.771672 1.960769 2.119147 1.581770 1.658260 1.835353 1.574499 1.143347 1.384759 1.724528 1.797471 1.424343 1.981559 1.691923 2.255731 1.869435 2.296639 1.858614 2.246513 2.254048 2.349411 2.079138 2.413928 2.889362 2.120283 1.941103 1.863989 2.324504 2.445537 2.389349 2.085537 2.785907 2.642460 2.314805 2.432055 2.794357 2.619451 3.925745 2.823122 2.921063 2.909166 2.892117 2.929514 3.096417 2.949036 2.799342 2.816876 2.727971 2.954171 2.891811 3.105448 2.753620 2.814435 2.676824 2.969282 2.827173 2.971379 2.773920 2.747821 2.856041 2.841993 2.694278 2.789572 3.381493 2.988657 3.748707 2.969997 2.878490 3.027013 4.104069 5.066634 3.039778 3.075525 57.412839 57.408962 57.406439 57.405328 57.400339 57.406411 57.376352 57.404542 57.384932 57.402210 57.397681 57.401808 57.399625 57.381830 80.074065 80.058553 80.069922 105.844761 7.859449026245D+02 PT3770.900S 2018-02-12T23:04:05.000+01:00 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 30 31 32 33 34 35 Br Br O N N N C 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 H H 0.025345 0.025951 -0.243321 -0.176112 -0.647972 -0.005555 -0.382865 -0.382593 0.469098 -0.373881 -0.384330 -0.700133 -0.700146 0.443305 -0.423781 -0.363479 -0.342312 0.166337 0.153225 -0.301499 0.256192 0.250477 0.256404 0.254661 0.239001 0.241167 0.309315 0.289547 0.307911 0.288487 0.246819 0.257975 0.270990 0.339627 0.336147 0.00000 -9.98568 -9.97797 -9.97743 -9.97682 -9.97591 -9.95969 -9.95194 -9.94166 -9.93570 -9.93348 -9.93050 -9.93022 -9.93010 -0.95168 -0.91285 -0.84919 -0.83268 -0.80503 -0.78214 -0.77237 -0.75434 -0.71876 -0.71384 -0.69982 -0.66832 -0.62367 -0.60903 -0.58676 -0.57667 -0.55423 -0.54550 -0.51805 -0.50964 -0.48736 -0.48118 -0.45439 -0.44902 -0.43735 -0.43038 -0.42589 -0.40796 -0.40083 -0.39628 -0.38474 -0.38360 -0.37014 -0.36851 -0.36552 -0.35705 -0.35494 -0.35219 -0.34611 -0.32999 -0.32531 -0.31240 -0.30572 -0.30275 -0.26458 -0.26323 -0.26088 -0.25969 -0.25364 -0.24993 -0.23368 -0.21409 -0.19959 -0.11316 -0.08028 -0.06791 -0.06202 -0.03043 -0.02354 -0.02196 0.01302 0.01700 0.02215 0.03064 0.03170 0.05279 0.05343 0.06740 0.07002 0.08062 0.08531 0.08862 0.09177 0.09830 0.10357 0.10448 0.11083 0.11548 0.12208 0.13340 0.13414 0.14510 0.15482 0.15912 0.16343 0.16658 0.17235 0.18061 0.19119 0.20537 0.21059 0.21370 0.21991 0.22784 0.23662 0.23860 0.24529 0.25280 0.25862 0.26770 0.28084 0.28491 0.29178 0.29430 0.30298 0.30401 0.30958 0.31403 0.32388 0.33935 0.34711 0.35296 0.35484 0.36290 0.36413 0.36819 0.37140 0.38507 0.39135 0.39536 0.40083 0.40829 0.41048 0.41689 0.41910 0.42813 0.43293 0.43957 0.44499 0.44642 0.45010 0.45680 0.46247 0.46772 0.47435 0.48562 0.49261 0.50792 0.51332 0.52511 0.53405 0.53868 0.54915 0.56042 0.58378 0.59326 0.60901 0.62160 0.62630 0.65319 0.66892 0.69709 0.69992 0.74431 0.78275 0.78414 0.79819 0.81224 0.82864 0.83677 0.84723 0.86857 0.88064 0.91451 0.92244 0.94098 0.96047 0.96804 0.98771 0.99121 1.00588 1.02907 1.03812 1.05096 1.07159 1.07742 1.08193 1.09208 1.10690 1.12690 1.13536 1.14611 1.16392 1.18377 1.22468 1.31150 1.32077 1.34727 1.37535 1.40992 1.44799 1.46980 1.52625 1.69414 6.29559 6.45267 22.25601 22.44971 22.45966 22.46981 22.51914 22.55048 22.55729 22.57271 22.59995 22.60944 22.66698 22.73628 22.75520 22.77712 31.45009 31.49293 31.51574 41.55353 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.73832 -14.06877 -14.02809 -14.02425 -10.01725 -9.98568 -9.97797 -9.97743 -9.97682 -9.97591 -9.95969 -9.95194 -9.94166 -9.93570 -9.93348 -9.93050 -9.93022 -9.93010 -0.95168 -0.91285 -0.84919 -0.83268 -0.80503 -0.78214 -0.77237 -0.75434 -0.71876 -0.71384 -0.69982 -0.66832 -0.62367 -0.60903 -0.58676 -0.57667 -0.55423 -0.54550 -0.51805 -0.50964 -0.48736 -0.48118 -0.45439 -0.44902 -0.43735 -0.43038 -0.42589 -0.40796 -0.40083 -0.39628 -0.38474 -0.38360 -0.37014 -0.36851 -0.36552 -0.35705 -0.35494 -0.35219 -0.34611 -0.32999 -0.32531 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-0.10323 0.00264 0.08564 -0.14565 0.03458 0.04219 0.00122 0.19772 0.07552 -0.04120 0.14526 0.03372 0.19206 0.02324 -0.00744 -0.01557 0.09518 -0.23678 -0.24553 -0.06886 -0.11640 0.26273 -0.03152 0.00823 0.20369 -0.60312 -0.34531 -0.16000 0.25797 -0.41744 -0.04166 0.83028 1.13938 -1.65831 0.11568 -0.75890 0.13750 0.01537 0.49555 -0.17792 -0.66316 -1.08660 0.20887 0.41231 -0.27600 0.01227 0.06792 0.06088 0.61027 -0.20663 -0.29069 -0.07930 -0.01698 0.07776 -0.04848 -0.20023 -0.03221 0.21017 0.29671 -0.08474 -0.20130 0.34875 -0.42194 0.24646 -0.10992 0.04607 0.01542 0.01354 -0.22596 0.03107 -0.00490 -0.03311 0.00884 0.00261 0.00078 0.03796 -0.00394 -0.00674 -0.03846 -0.00308 -0.02491 -0.01160 0.02337 -0.01338 -0.00570 -0.02569 0.00898 -0.00009 -0.01471 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21429 0.76929 1.22821 1.27388 1.14980 0.43472 0.48921 0.37051 0.02507 0.02469 0.02147 1.21431 0.76931 1.26586 1.27530 1.11062 0.46709 0.49000 0.33603 0.02547 0.02451 0.02072 1.13252 0.85920 0.97245 0.85888 1.29237 1.04677 1.03854 0.45584 0.33687 0.28552 1.15913 0.83113 0.80914 0.73498 0.94488 1.11222 1.02385 0.03514 0.35350 0.15503 1.15912 0.83129 0.82511 0.73333 0.97851 1.11001 1.05445 0.21723 0.41394 0.31466 1.16042 0.82964 0.94803 0.77863 0.81031 0.91620 0.98183 0.21791 0.21287 0.18792 1.17432 0.81420 0.73521 0.64571 0.90534 0.85062 0.88241 0.17568 0.04724 0.16176 1.17432 0.81420 0.73520 0.64594 0.92588 0.85102 0.86144 0.18963 0.04739 0.14979 1.17442 0.81405 0.76776 0.33117 0.82868 0.83966 0.89290 -0.09118 0.05540 -0.06407 1.17429 0.81405 0.74342 0.55644 0.92644 0.84543 0.87141 0.08040 0.21425 0.14963 1.17430 0.81403 0.74529 0.55028 0.92423 0.84174 0.87375 0.07203 0.21594 0.16912 1.17449 0.81413 0.73115 0.80165 0.89277 0.85054 0.83689 0.26699 0.10740 0.19950 1.17448 0.81413 0.73105 0.80191 0.91542 0.85157 0.81359 0.28244 0.10777 0.18227 1.17430 0.81395 0.75193 0.41052 0.90532 0.84312 0.87686 -0.12268 0.01709 -0.16806 1.17442 0.81392 0.75356 0.59071 0.93010 0.80331 0.86584 0.13750 0.20205 0.17665 1.17439 0.81387 0.75302 0.59876 0.93086 0.80629 0.86916 0.06058 0.18451 0.14694 1.17444 0.81379 0.75843 0.62767 0.92588 0.78741 0.87065 -0.01493 0.19834 0.19673 1.17425 0.81400 0.74423 0.43330 0.91541 0.86520 0.85923 -0.06244 0.10808 -0.00647 1.17456 0.81402 0.79105 0.22028 0.88446 0.77885 0.81440 0.13463 0.12631 0.09165 1.17460 0.81350 0.78435 0.38026 0.77971 0.84922 0.89819 0.27656 0.18921 0.16483 0.51322 0.22807 0.51224 0.22809 0.51321 0.22836 0.51219 0.22633 0.51708 0.24282 0.51698 0.24209 0.51036 0.18076 0.50989 0.20274 0.51022 0.18032 0.50998 0.20380 0.51457 0.24442 0.51299 0.22954 0.50483 0.21932 0.48761 0.16188 0.48752 0.17348 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 33 34 35 Br Br O N N N C 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 H H -0.001144 0.000784 -0.278961 -0.159009 -0.637641 -0.043755 -0.392508 -0.394823 0.451189 -0.375750 -0.380701 -0.675496 -0.674653 0.497654 -0.448061 -0.338389 -0.338412 0.155207 0.169795 -0.310436 0.258709 0.259669 0.258422 0.261486 0.240102 0.240933 0.308889 0.287367 0.309464 0.286216 0.241016 0.257476 0.275853 0.350513 0.338997 0.00000 1.14972111e+00 1.37446023e-01 -1.21491194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9223 0.3494 -0.3088 2.9593 -136.4492 -150.4915 -147.6637 4.5507 -6.5593 10.1754 8.4189 -5.6234 -2.7955 4.5507 -6.5593 10.1754 -462.2390 18.7387 -31.4337 -128.8787 -54.4587 60.8901 -76.9443 20.9389 -15.1516 15.9818 -11686.6101 -2858.9362 -1734.3399 -24.9164 -316.6313 -458.5235 992.6057 195.2334 935.5170 -2865.8391 -2600.5539 -783.7432 532.3731 92.5924 -172.4271 0 -807.6917888 3.642E-9 2.895E-5 6.2592719,-4.1808541,-2.0784178,3.3833391,-4.8766718,7.5651346 C01 [X(C14H15Br2N3O1)] 1.1497211 0.137446 -0.1214912 @ 0.000012166 0.000015037 -0.000027947 0.000009771 -0.000008419 0.000025769 0.000013666 -0.000065563 -0.000036979 0.000026484 0.000024169 -0.000016115 -0.000034940 -0.000038231 -0.000015470 -0.000005672 0.000047350 -0.000037470 -0.000036315 0.000000084 0.000035882 -0.000036404 -0.000009418 -0.000023095 0.000010150 -0.000010322 -0.000019584 0.000029363 0.000002991 -0.000007145 0.000002781 -0.000001910 0.000000813 0.000044542 0.000051091 -0.000026591 0.000053335 -0.000059801 0.000027847 -0.000030808 0.000006542 0.000022171 -0.000022358 0.000002607 -0.000013457 -0.000004806 0.000006834 0.000000333 0.000038690 -0.000039995 -0.000004425 -0.000015734 -0.000064190 -0.000000289 -0.000004239 0.000150238 0.000087320 -0.000032698 -0.000031763 -0.000000546 0.000004560 0.000003260 0.000001471 -0.000028778 0.000002841 -0.000024845 -0.000000477 -0.000001041 -0.000010902 -0.000034786 0.000003274 0.000027900 -0.000001045 -0.000013886 0.000005520 -0.000000905 0.000029323 0.000012362 0.000002887 -0.000007807 0.000017065 -0.000024517 -0.000018967 0.000004095 0.000017282 0.000013803 -0.000019987 -0.000019946 0.000026074 -0.000004880 0.000005796 -0.000011398 0.000005620 0.000010430 0.000005974 0.000001796 0.000004359 0.000015560 0.000004158 0.000003168 -0.000008624 -0.000005068 0.000044997 -0.000015716 0.000014675 385.9772999999998 AuxInfo=1/0/N:15,16,10,11,12,13,7,8,17,20,14,18,9,19,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1,20.1/rA:35BrBrO1NNN1CCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s14;s17;s3s5s18;s6s18;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000255848 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H15Br2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 385.9772999999998 0 1 AuxInfo=1/0/N:15,16,10,11,12,13,7,8,17,20,14,18,9,19,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1,20.1/rA:35BrBrO1NNN1CCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s14;s17;s3s5s18;s6s18;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2310.inp" -scrdir="/scratch/" chk=000255848-Freq.chk nprocshared=4 mem=3GB #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 000255848 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 79 79 16 14 14 14 12 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 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 14.0030740 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 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 3 3 0 2 2 2 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 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 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| 0.000154 0.000046 0.050555 0.010569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.239061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1331.1824774641 232 530 232 71 71 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 35 35 35 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 0 0 0 385.9772999999998 AuxInfo=1/0/N:15,16,10,11,12,13,7,8,17,20,14,18,9,19,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1,20.1/rA:35BrBrO1NNN1CCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s14;s17;s3s5s18;s6s18;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.590609 0.000000 10.862972 11.436180 0.000000 4.286462 4.286154 8.504335 0.000000 12.243216 11.435516 2.323017 9.247057 0.000000 11.020810 8.474035 4.801515 7.265872 3.475947 0.000000 2.931167 5.130079 9.244531 1.477105 10.260766 8.578113 0.000000 5.138090 2.930408 9.472099 1.477269 9.918588 7.489623 2.517359 0.000000 5.088222 5.098261 7.107914 1.404589 7.861117 6.071099 2.514356 2.516330 0.000000 4.915466 6.473431 6.324512 2.473759 7.462786 6.326496 2.922731 3.834899 1.432353 0.000000 6.466706 4.933882 6.642377 2.474090 6.995563 4.792382 3.834460 2.924820 1.434172 2.448697 0.000000 2.027052 6.116262 9.551019 2.484417 10.676272 9.162726 1.541694 3.378384 3.284278 3.430985 4.573018 0.000000 6.121980 2.026499 9.889248 2.484792 10.198007 7.624869 3.376589 1.541621 3.289723 4.576181 3.438372 4.594703 0.000000 7.341433 7.353015 4.249586 4.299054 5.034616 4.047800 5.227479 5.224662 2.894473 2.478034 2.469174 5.724661 5.728074 0.000000 6.143854 7.439212 4.927116 3.748953 6.163681 5.477003 4.322048 4.976664 2.460795 1.399550 2.806062 4.733456 5.610258 1.429302 0.000000 7.438121 6.159469 5.331303 3.754846 5.596860 3.617704 4.984711 4.323505 2.470703 2.822028 1.399076 5.614091 4.740039 1.430109 2.434296 0.000000 8.569475 8.669590 2.817775 5.747456 3.701294 3.628814 6.622949 6.658831 4.343084 3.771432 3.829904 7.047175 7.106446 1.451134 2.465216 2.562437 0.000000 9.870933 9.235982 2.437203 6.793001 2.459197 2.629303 7.806451 7.519805 5.403391 5.045286 4.599248 8.261079 7.867243 2.587344 3.808922 3.206094 1.384821 0.000000 10.974621 10.742694 1.269061 8.183974 1.381852 3.573935 9.098244 8.990163 6.781404 6.238397 6.081661 9.484685 9.342700 3.894530 4.894926 4.699933 2.475696 1.517806 0.000000 10.395188 8.695780 3.693200 6.893348 2.793295 1.201245 8.093165 7.349580 5.588230 5.593240 4.480769 8.628478 7.586930 3.170197 4.576524 3.138632 2.496221 1.429202 2.526588 0.000000 3.083205 4.694395 10.244797 2.111537 11.188858 9.331624 1.103886 2.568320 3.375536 3.951590 4.553972 2.173035 3.137827 6.177194 5.341338 5.802638 7.590926 8.732696 10.058400 8.930488 0.000000 3.050209 5.848244 8.856270 2.135051 10.040463 8.650137 1.103588 3.372535 2.708071 2.656416 4.094712 2.185906 3.948039 5.054405 3.982201 5.055924 6.367138 7.620104 8.821269 8.055471 1.769257 0.000000 4.708052 3.075140 10.412395 2.111577 10.925897 8.515208 2.569020 1.103943 3.375860 4.552983 3.952311 3.140319 2.172925 6.173235 5.794525 5.341610 7.614389 8.518233 9.973916 8.376688 2.312057 3.588620 0.000000 5.857724 3.055679 9.221955 2.135436 9.476857 6.869188 3.373654 1.103511 2.709645 4.095222 2.656528 3.951944 2.185325 5.046558 5.044343 3.977709 6.421713 7.146211 8.639243 6.835090 3.588599 4.231778 1.769342 0.000000 4.066487 6.942088 6.954239 2.737887 8.309456 7.391460 2.588339 4.210243 2.203744 1.093446 3.454165 2.926207 4.996972 3.451247 2.147287 3.914984 4.612451 5.948830 7.026980 6.611301 3.629630 2.076757 4.724592 4.656861 0.000000 6.936041 4.083153 7.470414 2.732223 7.552520 4.915293 4.204326 2.584231 2.202099 3.451976 1.093590 4.991630 2.926420 3.442664 3.899216 2.142608 4.701831 5.267029 6.781682 4.868767 4.718992 4.650111 3.625216 2.072278 4.381106 0.000000 2.553039 6.775149 8.725257 2.793165 9.936924 8.668595 2.212084 3.889128 3.117165 2.938183 4.364687 1.099721 5.176301 5.112959 4.072776 5.192700 6.339949 7.574932 8.721817 8.048106 3.108287 2.572118 3.868362 4.259667 2.427316 4.955534 0.000000 2.552452 5.809093 10.196479 2.807558 11.165543 9.417344 2.209814 3.240799 3.762229 4.194953 4.855827 1.100558 4.592489 6.287788 5.464659 5.985433 7.632620 8.760826 10.038802 8.992612 2.520848 3.113921 2.734004 3.666724 3.876752 5.073987 1.806981 0.000000 6.784474 2.552964 9.151274 2.799444 9.350359 6.760102 3.894844 2.212430 3.130045 4.377005 2.949762 5.181937 1.099762 5.122895 5.196476 4.083218 6.420536 7.084864 8.550213 6.748092 3.873222 4.264912 3.108365 2.567707 4.969381 2.427169 5.592549 5.313612 0.000000 5.811225 2.552181 10.403756 2.801704 10.868859 8.472513 3.232793 2.209315 3.758827 4.849111 4.194738 4.587852 1.100535 6.284784 5.974425 5.465953 7.664712 8.518217 9.949930 8.354350 2.728285 3.653775 2.524645 3.113646 5.068870 3.871062 5.303894 4.698893 1.806714 0.000000 6.351776 8.467940 4.567884 4.625976 6.171108 6.090645 4.945699 5.945352 3.446796 2.154830 3.902810 5.215747 6.588301 2.181110 1.096767 3.431472 2.652543 4.030714 4.818685 5.062303 5.982528 4.441954 6.694960 6.073332 2.449222 4.995979 4.455180 6.043883 6.198531 6.856137 0.000000 8.457970 6.349927 5.341611 4.617569 5.143027 2.648508 5.940679 4.928776 3.446606 3.915043 2.144960 6.581080 5.204061 2.193872 3.437036 1.093306 2.834059 2.975847 4.484907 2.439423 6.688310 6.074723 5.963911 4.417902 5.008159 2.430317 6.186107 6.854457 4.446607 6.029109 4.352458 0.000000 8.596423 9.504407 2.315603 6.261969 3.884078 4.598738 6.936826 7.329809 4.885830 4.014626 4.642960 7.267164 7.827987 2.174189 2.615382 3.506466 1.101572 2.070097 2.512420 3.416056 7.946071 6.551121 8.231304 7.190257 4.649449 5.602906 6.481568 7.950447 7.194613 8.287137 2.324311 3.911265 0.000000 12.479052 11.058030 3.245871 9.223718 1.019824 2.769042 10.343832 9.751643 7.874935 7.660578 6.860306 10.809050 9.970959 5.184435 6.449352 5.485538 4.011941 2.640804 2.111954 2.412370 11.225856 10.206924 10.773131 9.236403 8.586430 7.280965 10.127149 11.223786 9.096402 10.704159 6.620488 4.851772 4.438524 0.000000 13.028770 12.445342 2.544923 10.178727 1.018796 4.443539 11.142779 10.895728 8.783596 8.299567 7.971660 11.524858 11.182627 5.920619 6.961078 6.572872 4.529929 3.390879 2.066220 3.811404 12.088838 10.877877 11.896393 10.469564 9.092284 8.556613 10.749370 12.042734 10.333227 11.829936 6.851195 6.154617 4.527997 1.761818 0.000000 C14H15Br2N3O 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 0 0 0 385.9772999999998 AuxInfo=1/0/N:15,16,10,11,12,13,7,8,17,20,14,18,9,19,1,2,6,5,4,3/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1,20.1/rA:35BrBrO1NNN1CCC3C3C3CCC3C3C3C3C3C3C2HHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s14;s17;s3s5s18;s6s18;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1838751 0.0829761 0.0579261 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= 11026 NPrTT= 55050 LenC2= 9487 LenP2D= 30128. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 4.45D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -807.391507636942 -806.773050577718 0.618457059224 -807.283856713116 -0.510806135399 -807.564183855065 -0.280327141949 -807.627043188887 -0.062859333822 -807.679447815306 -0.052404626419 -807.689574146511 -0.010126331205 -807.691585995049 -0.002011848538 -807.691742841580 -0.000156846530 -807.691762225069 -0.000019383489 -807.691766072743 -0.000003847674 -807.691766928485 -0.000000855743 -807.691767230613 -0.000000302128 -807.691767290106 -0.000000059493 -807.691767295907 -0.000000005801 -807.691767296146 -0.000000000239 -807.691767296218 -0.000000000072 -807.691767296229 -0.000000000011 -807.691767296 18 7.859449457470e+02 -4.530250680023e+03 1.605431489516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777714. IVT= 183256 IEndB= 183256 NGot= 402653184 MDV= 37200023 LenX= 37200023 LenY= 37145758 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652598 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605064. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 107 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.62D+03 3.70D+01. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 3.90D+02 5.14D+00. 105 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.73D+00 2.07D-01. 105 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.91D-03 4.23D-03. 77 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 3.35D-07 6.45D-05. 11 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 3.40D-11 5.87D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 3.74D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 512 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.703 12.254 247.422 7.446 30.086 105.802 775.703 45.898 495.196 24.347 98.679 178.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2761.100S 2018-02-12T23:15:49.000+01:00 -18.73831 -14.06875 -14.02809 -14.02426 -10.01725 -9.98567 -9.97797 -9.97743 -9.97682 -9.97591 -9.95969 -9.95194 -9.94166 -9.93570 -9.93349 -9.93051 -9.93022 -9.93011 -0.95168 -0.91285 -0.84919 -0.83268 -0.80503 -0.78214 -0.77237 -0.75434 -0.71876 -0.71384 -0.69982 -0.66832 -0.62367 -0.60903 -0.58676 -0.57667 -0.55423 -0.54550 -0.51805 -0.50964 -0.48736 -0.48118 -0.45439 -0.44902 -0.43735 -0.43037 -0.42589 -0.40796 -0.40083 -0.39628 -0.38474 -0.38360 -0.37014 -0.36851 -0.36552 -0.35705 -0.35494 -0.35219 -0.34611 -0.32999 -0.32531 -0.31240 -0.30571 -0.30275 -0.26458 -0.26322 -0.26088 -0.25968 -0.25364 -0.24993 -0.23368 -0.21408 -0.19959 -0.11316 -0.08027 -0.06791 -0.06202 -0.03044 -0.02354 -0.02197 0.01304 0.01700 0.02215 0.03067 0.03171 0.05280 0.05344 0.06741 0.07003 0.08064 0.08532 0.08862 0.09178 0.09829 0.10356 0.10448 0.11084 0.11548 0.12209 0.13340 0.13414 0.14509 0.15482 0.15913 0.16343 0.16657 0.17234 0.18061 0.19118 0.20536 0.21060 0.21369 0.21991 0.22784 0.23659 0.23857 0.24527 0.25281 0.25861 0.26770 0.28083 0.28485 0.29177 0.29428 0.30296 0.30401 0.30958 0.31403 0.32385 0.33932 0.34712 0.35295 0.35482 0.36291 0.36412 0.36821 0.37140 0.38507 0.39130 0.39537 0.40084 0.40830 0.41048 0.41690 0.41910 0.42815 0.43294 0.43956 0.44501 0.44643 0.45013 0.45682 0.46248 0.46773 0.47440 0.48563 0.49262 0.50794 0.51335 0.52513 0.53406 0.53871 0.54915 0.56044 0.58381 0.59328 0.60901 0.62159 0.62626 0.65323 0.66893 0.69709 0.69992 0.74432 0.78276 0.78412 0.79821 0.81229 0.82866 0.83676 0.84723 0.86858 0.88064 0.91451 0.92243 0.94097 0.96046 0.96803 0.98770 0.99120 1.00588 1.02907 1.03811 1.05093 1.07157 1.07739 1.08193 1.09209 1.10688 1.12688 1.13536 1.14611 1.16391 1.18375 1.22466 1.31148 1.32075 1.34723 1.37534 1.40992 1.44800 1.46980 1.52628 1.69416 6.29558 6.45266 22.25601 22.44971 22.45966 22.46981 22.51914 22.55048 22.55729 22.57271 22.59995 22.60944 22.66698 22.73628 22.75520 22.77712 31.45009 31.49292 31.51576 41.55354 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 33 34 35 Br Br O N N N C 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 H H -0.001148 0.000770 -0.278963 -0.159147 -0.637622 -0.043722 -0.392625 -0.394707 0.451377 -0.375711 -0.380747 -0.675424 -0.674675 0.497720 -0.448094 -0.338467 -0.338421 0.155313 0.169737 -0.310555 0.258738 0.259688 0.258394 0.261459 0.240069 0.240964 0.308861 0.287350 0.309474 0.286215 0.241034 0.257504 0.275848 0.350515 0.338996 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 17 18 19 20 Br Br O N N N C C C C C C C C C C C C C C -0.001148 0.000770 -0.278963 -0.159147 0.051890 -0.043722 0.125801 0.125146 0.451377 -0.135642 -0.139783 -0.079212 -0.078986 0.497720 -0.207061 -0.080962 -0.062574 0.155313 0.169737 -0.310555 0.00000 -1.16217223e+00 -5.63095466e-02 -4.14108523e-02 4.26702582e+02 1.22542812e+01 2.47422275e+02 7.44602134e+00 3.00856735e+01 1.05801657e+02 -4.4864 -2.5691 -0.0006 -0.0006 -0.0003 3.1862 18.7720 22.4780 23.6921 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 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|A|A|A|A|A|A|A|A|A 18.7091 22.4706 23.6819 28.5885 61.5361 67.7536 76.6882 82.3320 105.8096 125.7128 132.5768 151.8575 167.2968 192.6815 201.6077 213.5844 254.5266 269.3845 323.5515 352.1931 397.8936 413.2869 428.2515 432.2829 500.3321 503.3603 511.7594 538.3869 545.2110 568.7509 598.2723 621.5191 622.7035 632.3874 663.0036 730.8459 737.6562 744.7812 767.9312 775.4155 783.5294 809.8659 829.8563 843.3837 938.1513 952.3516 968.4554 972.2904 992.9526 1002.4429 1012.0379 1028.3684 1033.2359 1052.8039 1076.2364 1107.7210 1147.2642 1181.2245 1212.7600 1214.2948 1225.9792 1229.8351 1250.2739 1278.2826 1292.4813 1330.0148 1338.5199 1346.2061 1348.8176 1356.9916 1385.3836 1396.3500 1448.4382 1454.3810 1455.8116 1483.9592 1503.4821 1515.6091 1547.1185 1569.4983 1605.2191 1626.1098 1645.6507 2130.2161 3019.8549 3024.2998 3060.8244 3061.2556 3075.7436 3080.8498 3087.6434 3129.1200 3146.2262 3146.7327 3154.9710 3164.0713 3178.7677 3516.3292 3670.7835 11.0125 15.1529 13.7254 9.2387 5.1263 3.4443 5.3847 6.8257 2.9623 2.7962 15.6614 9.0851 5.6463 6.1967 4.7177 3.9669 4.5847 5.9901 3.6626 4.8647 3.6756 3.3454 3.2397 5.5420 3.9663 5.6953 2.4771 5.3429 1.4013 1.5266 4.8677 2.0721 5.2026 5.2282 4.6080 4.1094 5.3320 4.5830 1.1881 1.1877 4.9759 1.2851 1.6464 5.3886 2.4586 1.3465 1.3419 1.3575 2.9208 1.4281 1.5048 4.8140 4.1604 1.8880 3.7985 1.6509 1.5391 1.6265 1.2264 2.0172 1.1664 1.1640 1.7080 1.3283 1.1730 1.5106 3.1495 1.2782 1.4989 2.4424 2.3106 1.9684 2.5342 1.1133 1.2497 1.1118 1.1800 2.4177 5.8774 3.3353 1.9890 5.7473 3.4679 12.5897 1.0602 1.0608 1.0567 1.0569 1.1044 1.1044 1.0876 1.0892 1.1115 1.1114 1.0878 1.0939 1.0955 1.0454 1.1041 0.0023 0.0045 0.0045 0.0044 0.0114 0.0093 0.0187 0.0273 0.0195 0.0260 0.1622 0.1234 0.0931 0.1355 0.1130 0.1066 0.1750 0.2561 0.2259 0.3555 0.3429 0.3367 0.3501 0.6102 0.5850 0.8502 0.3822 0.9125 0.2454 0.2909 1.0265 0.4716 1.1886 1.2319 1.1934 1.2932 1.7094 1.4978 0.4128 0.4208 1.7998 0.4966 0.6680 2.2583 1.2749 0.7195 0.7416 0.7561 1.6967 0.8455 0.9081 2.9995 2.6169 1.2330 2.5923 1.1935 1.1935 1.3371 1.0628 1.7525 1.0329 1.0373 1.5731 1.2787 1.1545 1.5744 3.3247 1.3648 1.6067 2.6499 2.6128 2.2613 3.1325 1.3875 1.5606 1.4425 1.5715 3.2720 8.2886 4.8406 3.0197 8.9540 5.5334 33.6600 5.6966 5.7167 5.8329 5.8354 6.1559 6.1763 6.1090 6.2836 6.4824 6.4840 6.3795 6.4523 6.5219 7.6160 8.7658 0.1398 0.2669 0.2337 0.3970 6.6302 1.5972 7.7529 1.1590 1.4272 1.6021 0.8023 9.2897 3.0334 8.0281 4.4413 4.0751 0.4621 1.7754 3.2441 8.7383 5.8896 5.4793 1.4140 9.3438 24.8187 5.9702 8.4231 4.5675 5.8050 251.0168 116.2735 56.3688 9.9807 6.7513 71.4611 4.5358 27.4685 0.9307 4.4561 13.8887 1.0199 5.9072 62.3516 0.9101 32.2852 0.6677 1.4817 0.0174 1.3910 14.1156 6.0629 1.7597 2.6236 22.1227 0.5136 58.2810 4.3888 191.2129 217.0921 31.2187 16.6731 33.7402 64.0409 95.1231 5.4906 49.1656 533.0054 4.4405 9.8090 11.6035 29.5107 96.8231 30.7246 4.4594 24.3230 25.8891 26.7915 526.0758 1.0805 578.5307 39.7650 442.7027 285.5342 90.0766 20.1581 20.5888 5.3885 20.3008 6.3490 5.7788 0.9876 7.2642 2.1077 10.8741 11.5638 23.0911 8.7696 76.2277 52.8565 35 35 8 7 7 7 6 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 1 1 0.15 -0.10 0.09 0.04 0.09 -0.03 -0.09 0.01 -0.18 -0.07 0.05 -0.06 -0.07 -0.10 0.14 -0.05 -0.15 0.38 -0.07 0.03 0.00 -0.05 0.05 -0.05 -0.07 0.05 -0.09 -0.08 0.07 -0.17 -0.06 0.03 -0.05 0.07 0.00 0.01 -0.04 0.06 -0.04 -0.07 0.03 -0.11 -0.08 0.06 -0.19 -0.06 0.02 -0.05 -0.08 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