Gaussian 09 GINC-KIMIK2075 CBGUSER 000273173 EM64L-G09RevD.01 13-Mar-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 248.00919999999985 0 1 AuxInfo=1/0/N:11,12,9,13,5,7,6,10,8,14,1,2,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25BrOOO1CC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s7;s9;s10s12;s3s4s10;s5;s5;s7;s9;s11;s11;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20870.inp" -scrdir="/scratch/" chk=000273173.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 000273173 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 7 8 24 14 25 14 6 7 15 16 8 9 11 17 10 12 18 13 14 19 20 21 13 22 23 2.0074 1.351 1.0323 1.368 1.0005 1.2255 1.5016 1.5312 1.1164 1.1098 1.426 1.3881 1.5123 1.1161 1.4129 1.4115 1.0929 1.4143 1.4564 1.0992 1.0983 1.1001 1.3834 1.0887 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 6 6 6 7 7 15 5 5 8 1 1 1 5 5 11 2 2 6 6 6 12 8 8 13 7 7 7 19 19 20 9 9 13 10 10 12 3 3 4 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 24 25 7 15 16 15 16 16 8 9 9 5 11 17 11 17 17 6 10 10 12 18 18 13 14 14 19 20 21 20 21 21 13 22 22 12 23 23 4 10 10 113.1397 111.8202 111.1385 108.8552 110.932 109.7618 110.6588 105.3143 119.8553 121.9946 118.1469 107.7772 108.5367 104.1132 113.9339 110.3438 111.5779 115.7917 123.2192 120.9882 121.346 119.7513 118.9027 118.9538 119.1456 121.9005 111.9808 112.5677 110.784 106.8444 107.182 107.1808 120.3122 119.2719 120.4157 120.2519 118.5333 121.2148 119.216 114.3329 126.451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 7 7 15 15 16 16 6 6 6 15 15 15 16 16 16 5 5 9 9 5 5 8 8 1 1 1 5 5 5 17 17 17 2 2 6 6 6 6 18 18 8 8 14 14 8 8 13 13 9 9 22 22 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 8 8 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 6 10 4 10 8 9 8 9 8 9 1 11 17 1 11 17 1 11 17 2 10 2 10 12 18 12 18 19 20 21 19 20 21 19 20 21 13 14 13 14 13 22 13 22 12 23 12 23 3 4 3 4 10 23 10 23 178.82 -1.5139 0.1219 -179.9233 71.3412 -109.317 -49.6627 129.6791 -165.0945 14.2473 -174.3248 65.1732 -61.2469 -53.8551 -174.3571 59.2229 61.955 -58.5471 175.0329 -1.2811 179.0448 179.352 -0.3222 -179.1079 0.7859 0.2447 -179.8614 59.3327 -61.0751 178.9324 179.4084 59.0005 -60.992 -54.8201 -175.2279 64.7796 -179.505 0.589 0.1443 -179.7616 0.0109 179.8599 -179.8838 -0.0348 0.1181 -179.9007 -179.9787 0.0025 179.96 -0.0891 0.057 -179.9921 -0.1971 179.8222 179.9557 -0.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 5565 NPrTT= 28042 LenC2= 5252 LenP2D= 17992. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 5.17D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.00597 0.00741 0.01384 0.01481 0.01731 0.01790 0.01927 0.01993 0.02053 0.02107 0.02113 0.02115 0.02181 0.02190 0.03764 0.04243 0.05124 0.05323 0.05658 0.05860 0.08105 0.09133 0.10276 0.12617 0.12893 0.15047 0.15836 0.16000 0.16000 0.16000 0.16001 0.16202 0.17184 0.20312 0.21923 0.22144 0.22446 0.23395 0.23532 0.24872 0.24980 0.25788 0.29248 0.29875 0.30850 0.31860 0.31998 0.32559 0.33094 0.33598 0.33668 0.33830 0.34315 0.34469 0.34936 0.35328 0.35807 0.39944 0.40200 0.41645 0.42916 0.46596 0.47473 0.47834 0.50316 0.56860 0.79808 0.87655 RFO step: Lambda=-9.00167318D-07. 1 2 0.00070722 0.00000032 0.00000030 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 3.90136 2.61193 1.93037 2.62161 1.88021 2.41614 2.87533 2.92428 2.08697 2.08788 2.69515 2.66437 2.89108 2.08007 2.71540 2.68553 2.07224 2.68902 2.76578 2.08328 2.08692 2.09259 2.64905 2.06745 2.06665 1.89438 1.90382 1.95525 1.91178 1.92057 1.88573 1.90363 1.88527 2.09154 2.13240 2.05918 1.87433 1.88950 1.78455 2.01032 1.92566 1.96292 2.05168 2.12938 2.10211 2.13239 2.06643 2.08435 2.09044 2.06075 2.13200 1.94045 1.94000 1.90877 1.89199 1.88989 1.89139 2.08879 2.09421 2.10017 2.09345 2.07086 2.11887 2.10093 2.01497 2.16728 3.12128 -0.01589 0.00173 -3.13939 1.26333 -1.89103 -0.82890 2.29993 -2.89898 0.22985 -3.05091 1.12618 -1.11921 -0.94352 -3.04962 0.98818 1.10170 -1.00440 3.03340 -0.01158 3.12566 -3.14094 -0.00369 -3.12943 0.00576 -0.00037 3.13481 1.01558 -1.09386 3.10166 3.11337 1.00394 -1.08373 -0.94304 -3.05247 1.14305 -3.14085 0.00490 0.00528 -3.13215 0.00289 3.13941 -3.13223 0.00429 -0.00273 3.14122 3.13452 -0.00471 -3.14007 0.00201 0.00579 -3.13531 -0.00128 3.13789 -3.13777 0.00140 -0.00004 -0.00046 0.00009 -0.00017 -0.00004 0.00019 0.00000 -0.00004 0.00001 0.00002 0.00013 0.00002 -0.00008 0.00001 0.00009 0.00015 0.00001 0.00016 0.00016 0.00005 0.00006 0.00002 0.00001 0.00002 -0.00001 -0.00028 0.00013 -0.00003 0.00001 -0.00001 0.00001 0.00005 -0.00004 -0.00004 0.00004 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00002 0.00005 0.00003 -0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00008 0.00012 -0.00010 -0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00005 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00009 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00008 -0.00001 0.00003 -0.00001 0.00004 0.00004 -0.00001 -0.00010 0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00004 -0.00005 -0.00005 0.00004 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00004 0.00010 -0.00005 -0.00006 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00004 0.00008 0.00001 -0.00008 0.00015 0.00008 -0.00014 0.00015 0.00011 0.00016 0.00005 0.00010 0.00016 0.00021 0.00004 -0.00002 0.00006 0.00007 0.00001 0.00009 -0.00003 -0.00009 -0.00001 0.00000 0.00006 -0.00005 0.00002 -0.00009 -0.00005 -0.00004 0.00000 -0.00011 -0.00008 -0.00011 -0.00004 -0.00001 -0.00004 -0.00012 -0.00010 -0.00012 0.00008 0.00011 0.00002 0.00004 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00005 -0.00002 -0.00007 0.00023 -0.00004 0.00026 0.00000 -0.00003 0.00001 -0.00003 -0.00050 -0.00089 0.00030 -0.00033 -0.00010 0.00014 -0.00004 -0.00016 0.00005 0.00009 0.00040 0.00003 -0.00029 0.00005 0.00024 0.00040 0.00002 0.00045 0.00050 0.00019 0.00020 0.00006 0.00000 0.00008 -0.00002 -0.00121 0.00101 0.00002 0.00002 0.00002 0.00001 0.00058 -0.00068 -0.00023 0.00017 0.00007 0.00001 -0.00028 -0.00001 0.00017 0.00007 0.00000 0.00016 -0.00015 -0.00001 -0.00003 0.00017 -0.00015 -0.00014 -0.00003 0.00017 0.00017 0.00046 0.00027 -0.00035 -0.00032 -0.00025 -0.00002 0.00000 0.00002 0.00012 0.00008 -0.00020 0.00027 0.00002 -0.00029 0.00058 0.00018 0.00024 -0.00037 -0.00003 0.00037 -0.00006 0.00033 0.00074 0.00114 0.00043 0.00066 0.00046 0.00047 0.00071 0.00050 -0.00002 0.00022 0.00001 -0.00042 -0.00003 -0.00080 -0.00041 0.00014 -0.00030 0.00053 0.00009 -0.00060 -0.00058 -0.00073 -0.00068 -0.00065 -0.00080 -0.00043 -0.00041 -0.00056 0.00052 0.00050 0.00011 0.00009 -0.00033 -0.00027 0.00011 0.00018 0.00010 -0.00006 0.00012 -0.00004 0.00041 -0.00023 0.00040 -0.00025 0.00001 0.00017 -0.00006 0.00010 -0.00036 -0.00097 0.00042 -0.00043 -0.00011 0.00013 0.00000 -0.00016 0.00007 0.00008 0.00045 0.00005 -0.00032 0.00005 0.00024 0.00042 0.00001 0.00049 0.00041 0.00018 0.00019 0.00005 -0.00002 0.00008 -0.00002 -0.00113 0.00100 0.00005 0.00000 0.00007 0.00005 0.00057 -0.00078 -0.00020 0.00015 0.00005 0.00005 -0.00027 0.00002 0.00020 0.00002 -0.00005 0.00019 -0.00018 -0.00001 -0.00002 0.00019 -0.00017 -0.00014 -0.00003 0.00018 0.00019 0.00049 0.00037 -0.00041 -0.00039 -0.00030 -0.00001 0.00002 0.00000 0.00013 0.00011 -0.00024 0.00034 0.00003 -0.00037 0.00073 0.00026 0.00010 -0.00023 0.00009 0.00053 -0.00001 0.00043 0.00090 0.00134 0.00046 0.00064 0.00052 0.00054 0.00071 0.00059 -0.00005 0.00012 0.00000 -0.00043 0.00003 -0.00085 -0.00040 0.00006 -0.00035 0.00049 0.00009 -0.00071 -0.00066 -0.00084 -0.00072 -0.00066 -0.00084 -0.00056 -0.00050 -0.00068 0.00060 0.00061 0.00013 0.00014 -0.00030 -0.00024 0.00011 0.00016 0.00007 -0.00005 0.00006 -0.00006 0.00034 0.00000 0.00035 0.00001 0.00001 0.00013 -0.00005 0.00008 3.90100 2.61096 1.93079 2.62118 1.88010 2.41628 2.87534 2.92412 2.08703 2.08796 2.69560 2.66441 2.89077 2.08012 2.71563 2.68595 2.07225 2.68950 2.76619 2.08347 2.08711 2.09264 2.64903 2.06753 2.06663 1.89325 1.90482 1.95531 1.91178 1.92064 1.88578 1.90420 1.88449 2.09135 2.13255 2.05923 1.87437 1.88923 1.78457 2.01053 1.92568 1.96287 2.05187 2.12920 2.10211 2.13237 2.06662 2.08418 2.09029 2.06072 2.13217 1.94064 1.94049 1.90914 1.89159 1.88951 1.89110 2.08878 2.09422 2.10017 2.09358 2.07096 2.11863 2.10127 2.01500 2.16691 3.12201 -0.01562 0.00184 -3.13962 1.26342 -1.89050 -0.82891 2.30036 -2.89808 0.23119 -3.05044 1.12682 -1.11869 -0.94298 -3.04890 0.98877 1.10164 -1.00428 3.03340 -0.01201 3.12569 3.14139 -0.00409 -3.12937 0.00541 0.00011 3.13490 1.01486 -1.09452 3.10082 3.11265 1.00327 -1.08457 -0.94359 -3.05297 1.14237 -3.14025 0.00551 0.00541 -3.13201 0.00260 3.13916 -3.13212 0.00444 -0.00266 3.14117 3.13458 -0.00477 -3.13972 0.00201 0.00615 -3.13530 -0.00127 3.13802 -3.13782 0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000459 0.000066 0.002593 0.000707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.836495e-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 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 7 8 24 14 25 14 6 7 15 16 8 9 11 17 10 12 18 13 14 19 20 21 13 22 23 2.0645 1.3822 1.0215 1.3873 0.995 1.2786 1.5216 1.5475 1.1044 1.1049 1.4262 1.4099 1.5299 1.1007 1.4369 1.4211 1.0966 1.423 1.4636 1.1024 1.1043 1.1074 1.4018 1.094 1.0936 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 8 14 6 6 6 7 7 15 5 5 8 1 1 1 5 5 11 2 2 6 6 6 12 8 8 13 7 7 7 19 19 20 9 9 13 10 10 12 3 3 4 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 24 25 7 15 16 15 16 16 8 9 9 5 11 17 11 17 17 6 10 10 12 18 18 13 14 14 19 20 21 20 21 21 13 22 22 12 23 23 4 10 10 108.5402 109.0806 112.0278 109.5368 110.0407 108.0443 109.07 108.0178 119.8366 122.1774 117.982 107.3909 108.2605 102.247 115.1829 110.3324 112.4668 117.5526 122.0046 120.4423 122.1767 118.3975 119.4247 119.7731 118.0721 122.1543 111.1797 111.1537 109.3646 108.4032 108.2828 108.3689 119.679 119.9892 120.3311 119.9461 118.6515 121.4023 120.3742 115.4495 124.1763 -DE/DX = -0.0003|-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 = -0.0001|-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 = 0.0001|-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 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 24 24 25 25 7 7 15 15 16 16 6 6 6 15 15 15 16 16 16 5 5 9 9 5 5 8 8 1 1 1 5 5 5 17 17 17 2 2 6 6 6 6 18 18 8 8 14 14 8 8 13 13 9 9 22 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 8 8 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 6 10 4 10 8 9 8 9 8 9 1 11 17 1 11 17 1 11 17 2 10 2 10 12 18 12 18 19 20 21 19 20 21 19 20 21 13 14 13 14 13 22 13 22 12 23 12 23 3 4 3 4 10 23 10 178.8364 -0.9104 0.0992 -179.8739 72.3837 -108.3478 -47.4922 131.7763 -166.0993 13.1693 -174.8041 64.5253 -64.126 -54.0596 -174.7302 56.6186 63.1226 -57.548 173.8007 -0.6637 179.0872 180.0374 -0.2117 -179.3029 0.33 -0.0214 179.6115 58.1882 -62.6733 177.7121 178.3828 57.5213 -62.0933 -54.0321 -174.8936 65.4918 -179.9577 0.2809 0.3027 -179.4587 0.1659 179.8747 -179.4634 0.2455 -0.1564 179.9787 179.5949 -0.2699 -179.9126 0.1154 0.332 -179.64 -0.0732 179.7878 -179.7811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.00919999999985 AuxInfo=1/0/N:11,12,9,13,5,7,6,10,8,14,1,2,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25BrOOO1CC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s7;s9;s10s12;s3s4s10;s5;s5;s7;s9;s11;s11;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.514917 0.000000 8.518160 4.225642 0.000000 7.127805 2.670825 2.238296 0.000000 2.872499 2.762793 6.184665 5.258809 0.000000 4.261044 2.352665 4.844357 4.307972 1.501613 0.000000 2.007391 3.058675 6.688241 5.555399 1.531233 2.501578 0.000000 4.945271 1.351000 3.672499 2.883396 2.533797 1.425973 3.174425 0.000000 5.242374 3.616161 5.005596 5.073702 2.527931 1.388098 3.509714 2.414064 0.000000 6.322917 2.431668 2.373699 2.396678 3.838375 2.470703 4.469783 1.412910 2.808277 0.000000 2.871705 4.116544 7.070623 6.284648 2.551547 3.076096 1.512254 3.892095 3.587905 4.923911 0.000000 6.554860 4.144863 4.151141 4.819226 3.828760 2.440794 4.709693 2.795515 1.411466 2.425946 4.680328 0.000000 7.010165 3.695739 2.767831 3.657414 4.333205 2.831782 5.096119 2.435395 2.424246 1.414261 5.246450 1.383379 0.000000 7.229399 2.865907 1.367990 1.225536 5.006425 3.792288 5.468331 2.474250 4.264336 1.456426 6.012869 3.769782 2.509634 0.000000 2.957537 2.598516 6.336246 5.158517 1.116364 2.141173 2.178734 2.751491 3.292278 4.102689 3.502289 4.480446 4.799250 5.088311 0.000000 3.048825 3.839298 6.992128 6.261225 1.109791 2.162686 2.185263 3.447170 2.651515 4.621840 2.814887 4.054744 4.848346 5.899871 1.769843 0.000000 2.523448 2.432179 6.189452 4.814783 2.185980 2.775231 1.116062 2.910861 3.967241 4.170673 2.184929 4.964521 5.047677 4.918025 2.519619 3.110981 0.000000 5.209908 4.500116 6.067441 6.151378 2.745354 2.151014 3.710502 3.412243 1.092896 3.900956 3.583630 2.162820 3.403730 5.357146 3.596137 2.416454 4.420090 0.000000 3.040638 4.718869 7.676023 6.776940 3.511022 4.066914 2.177058 4.684961 4.628659 5.678889 1.099220 5.627221 6.084553 6.620777 4.339555 3.823955 2.518993 4.651381 0.000000 3.065720 4.939347 7.807252 7.169574 2.837803 3.490131 2.183603 4.574745 3.711943 5.583998 1.098335 4.893119 5.703678 6.799240 3.827080 2.653097 3.114335 3.375373 1.764743 0.000000 3.879442 3.961165 6.292140 5.780918 2.826684 2.770485 2.162812 3.470042 3.045836 4.251550 1.100088 3.904818 4.426885 5.360169 3.856968 3.187169 2.564282 3.193273 1.770004 1.769279 0.000000 7.364321 5.232997 4.801753 5.775731 4.690295 3.415568 5.569257 3.884123 2.163406 3.416876 5.352649 1.088730 2.150369 4.656677 5.392212 4.723777 5.924345 2.472036 6.289412 5.403486 4.543615 0.000000 8.086825 4.585522 2.404719 3.945824 5.427171 3.925841 6.154284 3.420269 3.425077 2.162293 6.230987 2.163256 1.094125 2.720491 5.867790 5.924654 6.050502 4.316048 7.017951 6.689009 5.341205 2.501601 0.000000 5.383305 1.032339 3.747524 1.828353 3.794718 3.261505 3.999316 1.996766 4.406033 2.541568 4.991151 4.682227 3.943278 2.400520 3.563010 4.866198 3.222100 5.370057 5.488476 5.878257 4.755424 5.759192 4.653308 0.000000 9.165961 4.764004 1.000489 2.342293 6.970348 5.701763 7.397873 4.436721 5.965803 3.250283 7.836926 5.149953 3.766978 1.972263 7.039422 7.834168 6.792581 7.037968 8.371151 8.633789 7.088181 5.795103 3.363950 4.102867 0.000000 1.1414412 0.2215316 0.1954643 -9.95411 -9.93718 -9.92769 -9.92484 -9.92412 -9.91483 -9.91158 -9.89275 -1.05587 -0.99698 -0.96484 -0.80683 -0.76964 -0.73149 -0.70338 -0.67278 -0.63682 -0.62589 -0.57938 -0.56296 -0.52754 -0.50232 -0.47917 -0.45077 -0.44522 -0.43441 -0.42519 -0.41399 -0.41008 -0.39084 -0.37349 -0.36329 -0.36071 -0.35064 -0.34082 -0.32392 -0.31945 -0.31503 -0.30829 -0.29704 -0.29438 -0.25735 -0.24965 -0.23240 -0.23129 -0.21400 -0.09698 -0.04983 -0.03073 -0.00067 0.02260 0.03966 0.04776 0.05871 0.07090 0.09933 0.10437 0.11817 0.12049 0.12256 0.12880 0.14350 0.15169 0.15781 0.16758 0.17369 0.18276 0.18791 0.19633 0.20045 0.21273 0.22764 0.23719 0.24148 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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 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 -18.82478 -18.80302 -18.78803 -10.05691 -9.99134 -9.95411 -9.93718 -9.92769 -9.92484 -9.92412 -9.91483 -9.91158 -9.89275 -1.05587 -0.99698 -0.96484 -0.80683 -0.76964 -0.73149 -0.70338 -0.67278 -0.63682 -0.62589 -0.57938 -0.56296 -0.52754 -0.50232 -0.47917 -0.45077 -0.44522 -0.43441 -0.42519 -0.41399 -0.41008 -0.39084 -0.37349 -0.36329 -0.36071 -0.35064 -0.34082 -0.32392 -0.31945 -0.31503 -0.30829 -0.29704 -0.29438 -0.25735 -0.24965 -0.23240 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-0.64745 0.45809 -0.66389 0.14522 -0.02768 -0.49896 0.26355 -0.17280 -0.39308 0.25742 -0.08339 -0.10923 0.18202 0.14556 -0.13261 0.07838 -0.12143 0.32604 0.10143 -0.07305 -0.01471 0.07350 -0.00921 0.01958 0.04833 0.00337 0.01594 -0.00682 0.03682 -0.02098 -0.00625 0.00133 -0.00538 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21243 0.76826 1.05590 1.28315 1.32350 0.28294 0.48979 0.52738 0.02553 0.03610 0.03503 1.13222 0.85952 0.94055 0.89714 1.20575 1.00909 1.26431 0.40219 0.21143 0.49618 1.13229 0.85945 0.94879 0.88124 1.00793 1.20537 1.25617 0.22234 0.41950 0.49493 1.13241 0.85930 0.96290 0.85793 1.27852 1.07003 1.07245 0.46575 0.19597 0.39943 1.17424 0.81411 0.72261 0.68423 0.86879 0.93366 0.88494 0.09410 0.18031 0.12348 1.17431 0.81393 0.75453 0.35969 0.89377 0.92324 0.79984 -0.16027 -0.15762 0.20411 1.17453 0.81405 0.72841 0.74692 0.75590 0.89527 0.88510 0.15999 0.20088 0.10206 1.17440 0.81370 0.77237 0.35709 0.95416 0.79451 0.80080 0.07853 0.05595 0.17668 1.17440 0.81398 0.75700 0.54439 0.93056 0.93328 0.75123 0.17581 0.09358 0.23184 1.17417 0.81394 0.74400 0.42329 0.88804 0.92106 0.86420 -0.05110 -0.11185 0.25330 1.17421 0.81432 0.72650 0.67645 0.93266 0.89685 0.89885 0.21849 0.15812 0.16299 1.17433 0.81414 0.75089 0.51191 0.90652 0.94606 0.78541 -0.03441 0.15063 0.23085 1.17437 0.81397 0.75426 0.56848 0.95528 0.91138 0.75137 0.13936 0.05228 0.21039 1.17452 0.81380 0.80554 0.17820 0.84953 0.88708 0.75245 0.08970 0.13312 0.15940 0.50311 0.24052 0.50983 0.25701 0.50503 0.16198 0.51722 0.23115 0.51062 0.24242 0.51060 0.25400 0.51022 0.25091 0.51778 0.24542 0.51145 0.21255 0.43639 0.15979 0.46557 0.14263 -3.4941 -2.6283 0.8102 4.4467 -93.9128 -91.2029 -91.7703 -8.7124 -0.8967 1.6259 -1.6175 1.0924 0.5251 -8.7124 -0.8967 1.6259 -291.7756 -56.7537 10.1063 -56.6024 -24.5909 18.3796 -50.1678 -4.2476 -1.2746 0.6382 -4064.6778 -1017.0888 -308.4830 -409.5115 -28.0575 -200.5092 -15.3871 46.0532 -24.5809 -898.3400 -727.5031 -239.4184 6.5394 9.8309 -82.4164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.00919999999985 AuxInfo=1/0/N:11,12,9,13,5,7,6,10,8,14,1,2,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25BrOOO1CC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s7;s9;s10s12;s3s4s10;s5;s5;s7;s9;s11;s11;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.654685 0.000000 8.667785 4.244409 0.000000 7.188287 2.585559 2.313678 0.000000 2.926872 2.824192 6.251900 5.241019 0.000000 4.345925 2.401699 4.895623 4.291402 1.521562 0.000000 2.064508 3.157860 6.788930 5.574882 1.547461 2.544792 0.000000 5.043959 1.382174 3.720010 2.865716 2.551190 1.426211 3.227824 0.000000 5.335641 3.679728 5.060342 5.084488 2.566698 1.409922 3.563433 2.430826 0.000000 6.445364 2.465839 2.410743 2.424704 3.875838 2.485063 4.543214 1.436927 2.815798 0.000000 2.929525 4.230692 7.192979 6.333664 2.598069 3.145542 1.529896 3.965962 3.666597 5.014075 0.000000 6.667632 4.218276 4.219046 4.869473 3.881494 2.478208 4.781789 2.836453 1.421123 2.445693 4.771880 0.000000 7.137901 3.750526 2.817450 3.709068 4.387616 2.866157 5.177539 2.473915 2.440795 1.422966 5.346433 1.401818 0.000000 7.350186 2.860695 1.387295 1.278569 5.036700 3.803683 5.538370 2.487202 4.278626 1.463586 6.101518 3.800066 2.526595 0.000000 2.972983 2.633960 6.398777 5.122089 1.104375 2.158394 2.161712 2.763354 3.337815 4.142356 3.516959 4.543789 4.860663 5.114689 0.000000 3.080568 3.894673 7.047257 6.237977 1.104859 2.165192 2.175446 3.451353 2.667817 4.640501 2.829551 4.082205 4.881390 5.916322 1.787510 0.000000 2.537300 2.556253 6.335813 4.875023 2.188592 2.834989 1.100727 3.001494 4.042865 4.291859 2.199831 5.073386 5.172956 5.037590 2.477362 3.089817 0.000000 5.267180 4.556631 6.131299 6.158922 2.760732 2.158928 3.735489 3.421955 1.096581 3.912346 3.639966 2.180201 3.430080 5.375133 3.620770 2.411439 4.460067 0.000000 3.067046 4.836158 7.825434 6.846542 3.547742 4.141589 2.185096 4.771756 4.720341 5.792256 1.102427 5.741394 6.210014 6.735360 4.334915 3.830340 2.525894 4.719729 0.000000 3.111722 5.031186 7.901527 7.194528 2.857412 3.524366 2.186226 4.615436 3.751616 5.638024 1.104349 4.943104 5.765641 6.856913 3.825728 2.642580 3.114559 3.395863 1.789873 0.000000 3.937001 4.040015 6.394947 5.808638 2.865964 2.832798 2.165707 3.523898 3.134446 4.323183 1.107351 4.005366 4.522006 5.424142 3.865874 3.207019 2.572202 3.274909 1.790950 1.793481 0.000000 7.477633 5.311998 4.875776 5.838667 4.750165 3.460563 5.644321 3.930365 2.184214 3.441049 5.447534 1.094045 2.170486 4.692801 5.464401 4.760301 6.034548 2.506710 6.409310 5.458651 4.654805 0.000000 8.215061 4.631288 2.457040 4.017159 5.480959 3.959594 6.235115 3.457006 3.443544 2.170982 6.330663 2.181441 1.093622 2.740543 5.929104 5.958579 6.177983 4.348163 7.147191 6.752466 5.436399 2.524157 0.000000 5.565080 1.021508 3.668953 1.678670 3.839726 3.253739 4.104987 1.962592 4.392650 2.481227 5.092230 4.661321 3.895330 2.308361 3.609183 4.900332 3.378043 5.359780 5.611842 5.952290 4.798993 5.740904 4.593787 0.000000 9.259749 4.715013 0.994966 2.364660 6.987485 5.711071 7.447230 4.436523 5.994478 3.255539 7.915633 5.206631 3.806370 1.953711 7.044765 7.844741 6.883621 7.076608 8.476173 8.689505 7.149613 5.869338 3.426847 3.967573 0.000000 1.1162479 0.2145086 0.1895155 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5565 NPrTT= 28042 LenC2= 5243 LenP2D= 17908. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 5.59D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -625.690016502142 -625.713903953184 -0.023887451042 -625.913654094151 -0.199750140967 -625.912080479708 0.001573614443 -625.965246341535 -0.053165861827 -625.970819420722 -0.005573079187 -625.971136610285 -0.000317189563 -625.971210025756 -0.000073415471 -625.971213919969 -0.000003894213 -625.971214151927 -0.000000231958 -625.971214204059 -0.000000052132 -625.971214207617 -0.000000003559 -625.971214208370 -0.000000000753 -625.971214208394 -0.000000000023 -625.971214208406 -0.000000000012 -625.971214208 15 6.146752846351e+02 -3.166201528561e+03 1.070786697419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=91637314. IVT= 100263 IEndB= 100263 NGot= 402653184 MDV= 313221261 LenX= 313221261 LenY= 313194251 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.37468502e+00 -1.03407121e+00 3.18766395e-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 35 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.011646654 0.007348924 -0.003208241 -0.005333609 0.040598822 0.002285429 -0.023374848 -0.014393083 0.004761870 0.016510849 0.070771642 -0.000639685 0.002249571 0.006076578 -0.016833173 -0.001840462 0.005207855 -0.001279761 -0.009901097 0.007879599 0.004619114 0.005327445 -0.011754382 -0.001122678 -0.000161919 -0.011265273 -0.000490733 -0.003675566 -0.005054669 0.000496717 0.003650459 -0.006115746 0.010693082 0.003415400 -0.013088701 -0.001291356 -0.014295530 0.000061116 0.003301829 -0.005817495 -0.047001604 -0.000803527 0.001280610 -0.001736014 0.006745031 -0.001026902 0.000279279 0.004659783 0.005472976 -0.006552558 -0.004751639 0.002533233 -0.000156320 -0.000898888 0.000940055 0.002875280 0.001720336 0.002639956 -0.002168559 -0.004089444 -0.004969741 -0.000683685 0.000384577 -0.001365570 -0.003776800 0.000105995 0.000486949 0.000318370 -0.000054960 0.008318603 -0.015531489 -0.002531772 0.007289979 -0.002138581 -0.001777907 0.070771642 0.012784014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -625.981019275889 -625.981035613180 -0.000016337291 -625.981033251162 0.000002362018 -625.981036269955 -0.000003018793 -625.981036348629 -0.000000078674 -625.981036368515 -0.000000019886 -625.981036369866 -0.000000001351 -625.981036370014 -0.000000000148 -625.981036370042 -0.000000000028 -625.981036370054 -0.000000000012 -625.981036370 10 6.141294869105e+02 -3.145642582742e+03 1.060780354089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=91637314. IVT= 100263 IEndB= 100263 NGot= 402653184 MDV= 313221261 LenX= 313221261 LenY= 313194251 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= 13366 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 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 -18.835218 -18.798037 -18.793358 -10.063899 -9.995385 -9.959183 -9.946114 -9.935568 -9.933242 -9.932322 -9.923599 -9.915405 -9.898215 -1.043580 -0.988025 -0.954738 -0.804264 -0.762721 -0.728396 -0.703306 -0.672943 -0.636610 -0.625936 -0.575904 -0.563639 -0.527449 -0.499314 -0.478271 -0.454495 -0.448338 -0.427029 -0.422707 -0.412696 -0.409145 -0.391838 -0.368932 -0.364512 -0.362868 -0.356178 -0.342597 -0.325137 -0.321833 -0.316941 -0.310464 -0.298619 -0.294397 -0.259552 -0.251551 -0.232518 -0.231309 -0.217091 -0.108192 -0.058694 -0.041595 -0.013305 0.020255 0.042255 0.048543 0.057592 0.073410 0.092067 0.101900 0.113764 0.118501 0.118891 0.123017 0.133525 0.148084 0.152163 0.161701 0.168833 0.173041 0.188011 0.191503 0.196061 0.205654 0.222663 0.236883 0.240068 0.255583 0.256638 0.264297 0.276454 0.281966 0.298987 0.308139 0.317453 0.326377 0.334529 0.342957 0.357650 0.359677 0.368940 0.375931 0.383449 0.404035 0.409998 0.413291 0.417685 0.421331 0.445771 0.456691 0.463587 0.472773 0.477967 0.489501 0.508772 0.512998 0.533955 0.534652 0.559208 0.576575 0.598142 0.604640 0.633905 0.640017 0.680326 0.696446 0.729681 0.738984 0.741334 0.772953 0.787696 0.814804 0.889742 0.899899 0.918550 0.943160 0.956703 0.979281 0.996148 1.017780 1.024478 1.040797 1.063867 1.078300 1.101692 1.115484 1.143556 1.164151 1.169604 1.216136 1.251930 1.285429 1.404846 1.442126 1.559498 1.696987 1.745064 6.807971 22.264131 22.468507 22.495778 22.552675 22.581422 22.624832 22.645721 22.672896 22.675917 22.762209 41.437888 41.516362 41.530822 29.115966 29.115893 29.117361 15.956598 15.954884 15.960557 15.952745 15.954455 15.954581 15.954950 15.955459 15.956118 15.956536 2.487835 2.540362 2.858683 1.561898 1.192370 1.402924 1.568430 1.158533 1.501960 1.740149 1.724091 1.587068 1.366821 1.607413 1.562423 2.119274 1.482228 1.417836 1.442074 1.163399 1.238189 1.268627 1.478060 1.814925 1.249286 1.838709 1.550743 1.529462 1.522494 1.215031 1.391847 2.360716 1.246169 2.499840 1.314319 0.797422 0.736687 1.620342 1.917907 1.509587 1.488510 1.846791 1.593983 0.434735 0.423285 0.619022 1.449992 1.898562 1.593082 1.245524 1.211696 1.130870 1.455331 1.629747 1.400515 1.093666 1.602796 1.552967 1.693456 1.383263 1.284257 1.568796 1.345662 1.303308 1.296909 1.370385 1.374205 1.324268 1.626787 1.578277 1.388612 1.467051 1.671475 1.570189 1.379513 1.845197 2.072431 1.773732 2.065466 2.073371 1.909677 1.796322 2.028435 2.079308 2.050905 2.301265 1.718854 2.129942 1.912312 1.756179 1.182462 1.619493 1.424908 1.788765 2.161804 2.296752 2.050490 2.016424 2.368162 2.518519 2.503689 2.574710 2.447152 2.525634 2.435773 2.327125 2.505158 2.562094 2.600170 2.564104 2.880439 2.872187 2.890374 2.999714 3.027651 2.917239 3.037536 2.996886 2.873708 2.800009 2.712577 2.817178 2.699561 2.635679 2.653605 2.986060 2.906917 2.765216 2.791992 2.718966 2.729984 2.987995 2.896380 4.874525 5.197611 5.118339 3.206159 57.401521 57.403410 57.412284 57.406500 57.407824 57.383225 57.396590 57.385282 57.396240 57.382426 105.853227 105.841471 105.845224 6.141294869105D+02 PT1299.100S 2018-03-13T16:44:57.000+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 Br O O O C C C C C C C C C C H H H H H H H H H H H -0.040008 -0.418382 -0.428027 -0.294696 -0.480471 0.394468 -0.463100 0.021812 -0.406090 0.080934 -0.659444 -0.236333 -0.331141 0.156661 0.256372 0.233167 0.332989 0.251627 0.246956 0.235407 0.238874 0.236799 0.276006 0.403821 0.391798 0.00000 -9.95918 -9.94611 -9.93557 -9.93324 -9.93232 -9.92360 -9.91541 -9.89822 -1.04358 -0.98803 -0.95474 -0.80426 -0.76272 -0.72840 -0.70331 -0.67294 -0.63661 -0.62594 -0.57590 -0.56364 -0.52745 -0.49931 -0.47827 -0.45450 -0.44834 -0.42703 -0.42271 -0.41270 -0.40914 -0.39184 -0.36893 -0.36451 -0.36287 -0.35618 -0.34260 -0.32514 -0.32183 -0.31694 -0.31046 -0.29862 -0.29440 -0.25955 -0.25155 -0.23252 -0.23131 -0.21709 -0.10819 -0.05869 -0.04160 -0.01331 0.02025 0.04226 0.04854 0.05759 0.07341 0.09207 0.10190 0.11376 0.11850 0.11889 0.12302 0.13353 0.14808 0.15216 0.16170 0.16883 0.17304 0.18801 0.19150 0.19606 0.20565 0.22266 0.23688 0.24007 0.25558 0.25664 0.26430 0.27645 0.28197 0.29899 0.30814 0.31745 0.32638 0.33453 0.34296 0.35765 0.35968 0.36894 0.37593 0.38345 0.40403 0.41000 0.41329 0.41769 0.42133 0.44577 0.45669 0.46359 0.47277 0.47797 0.48950 0.50877 0.51300 0.53395 0.53465 0.55921 0.57657 0.59814 0.60464 0.63390 0.64002 0.68033 0.69645 0.72968 0.73898 0.74133 0.77295 0.78770 0.81480 0.88974 0.89990 0.91855 0.94316 0.95670 0.97928 0.99615 1.01778 1.02448 1.04080 1.06387 1.07830 1.10169 1.11548 1.14356 1.16415 1.16960 1.21614 1.25193 1.28543 1.40485 1.44213 1.55950 1.69699 1.74506 6.80797 22.26413 22.46851 22.49578 22.55267 22.58142 22.62483 22.64572 22.67290 22.67592 22.76221 41.43789 41.51636 41.53082 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 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 -18.83522 -18.79804 -18.79336 -10.06390 -9.99538 -9.95918 -9.94611 -9.93557 -9.93324 -9.93232 -9.92360 -9.91541 -9.89822 -1.04358 -0.98803 -0.95474 -0.80426 -0.76272 -0.72840 -0.70331 -0.67294 -0.63661 -0.62594 -0.57590 -0.56364 -0.52745 -0.49931 -0.47827 -0.45450 -0.44834 -0.42703 -0.42271 -0.41270 -0.40914 -0.39184 -0.36893 -0.36451 -0.36287 -0.35618 -0.34260 -0.32514 -0.32183 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-0.01190 0.00045 -0.02818 0.01566 -0.00507 0.00040 -0.00005 0.00003 -0.00157 0.00029 0.00015 0.00120 0.00046 0.00059 0.00023 0.00037 0.00027 0.00008 0.00807 0.00365 0.00511 -0.00868 0.00400 -0.01412 0.01125 0.00374 0.02203 -0.04499 -0.06855 -0.00466 -0.02567 -0.05821 0.02966 -0.03639 -0.04808 0.00167 -0.00732 -0.02021 -0.01662 -0.01823 0.02318 0.06080 -0.03800 0.04009 -0.02775 0.00247 -0.00049 -0.00702 -0.00253 0.00068 0.00609 -0.03265 -0.00329 0.00246 -0.00279 -0.00075 -0.00047 -0.00729 -0.00879 -0.01158 1.30679 -0.02415 0.04073 0.05397 0.04560 0.02299 -0.43844 -0.28347 0.17379 -0.25781 -0.34612 -0.54990 0.00131 0.09888 -0.10739 -0.12063 -0.05412 -0.00319 -0.35206 0.03233 -0.18126 0.42318 -0.07263 -0.03891 -0.67514 0.35317 0.02350 -0.04555 0.05823 -0.11587 0.15757 0.02081 -0.04480 -0.16259 0.10530 0.02774 0.16547 0.41406 -0.31310 -0.19244 0.20280 -0.24318 0.32593 -0.02463 0.03654 0.44866 -0.27984 -0.29685 -0.02107 -0.09336 0.04889 0.02073 -0.07580 -0.08410 -0.00288 0.13083 0.20023 -0.00171 0.03641 0.00360 0.01035 -0.20291 -0.30505 -0.09651 0.06346 0.01420 -0.16365 -0.97352 -1.53235 -0.20728 -0.31251 0.32035 0.51177 -0.13129 -0.08895 -0.51642 0.85647 0.03539 0.33177 0.36423 -0.37086 0.37160 -0.12379 -0.40274 0.27001 -0.06362 -0.12620 0.16000 0.13383 -0.15041 0.04236 -0.09981 0.34619 0.01579 -0.07713 -0.01484 0.07779 -0.00948 0.02147 0.04513 0.00592 0.02250 -0.02670 0.02212 -0.02252 -0.00964 -0.00407 0.00326 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21343 0.76708 1.05401 1.28167 1.31766 0.29820 0.50262 0.53335 0.02560 0.03617 0.03514 1.13228 0.85945 0.94495 0.90352 1.20378 1.00108 1.25676 0.38643 0.22429 0.49800 1.13234 0.85939 0.95302 0.88977 1.00694 1.18825 1.25719 0.23027 0.40806 0.49397 1.13249 0.85924 0.96441 0.88409 1.26747 1.04036 1.07778 0.46958 0.21630 0.41912 1.17426 0.81411 0.72399 0.68409 0.86006 0.93777 0.88288 0.09214 0.18133 0.12375 1.17435 0.81396 0.75313 0.38849 0.88851 0.91327 0.79476 -0.15067 -0.16819 0.20739 1.17460 0.81403 0.73224 0.74517 0.73295 0.89711 0.87522 0.16469 0.20000 0.10161 1.17445 0.81372 0.76938 0.40413 0.94302 0.78915 0.79102 0.06872 0.05138 0.18351 1.17444 0.81401 0.75756 0.55580 0.92673 0.92386 0.74578 0.16523 0.09017 0.23440 1.17422 0.81397 0.74409 0.43737 0.87928 0.91437 0.85808 -0.07104 -0.11045 0.25547 1.17424 0.81434 0.72652 0.68509 0.92822 0.89218 0.89337 0.21109 0.15990 0.16150 1.17437 0.81417 0.75110 0.52367 0.89853 0.94135 0.78061 -0.02588 0.14516 0.23300 1.17440 0.81399 0.75477 0.57865 0.95116 0.90542 0.74693 0.14031 0.05350 0.21320 1.17462 0.81382 0.80320 0.23137 0.83374 0.87223 0.73824 0.08040 0.12147 0.16831 0.50699 0.23240 0.51151 0.25979 0.51114 0.15805 0.51517 0.23858 0.50884 0.24476 0.50814 0.25965 0.50684 0.25995 0.51464 0.24920 0.51140 0.21434 0.44407 0.16136 0.46931 0.13727 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 Br O O O C C C C C C C C C C H H H H H H H H H H H -0.064931 -0.410537 -0.419189 -0.330847 -0.474392 0.384990 -0.437626 0.011524 -0.387972 0.104648 -0.646443 -0.236073 -0.332347 0.162598 0.260614 0.228701 0.330810 0.246254 0.246393 0.232211 0.233206 0.236160 0.274259 0.394565 0.393424 0.00000 -1.45319572e+00 -1.25204331e+00 3.54405947e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6937 -3.1824 0.9008 4.9580 -94.4441 -92.0335 -92.1458 -8.8436 -0.5795 1.9562 -1.5696 0.8409 0.7287 -8.8436 -0.5795 1.9562 -299.6529 -62.6306 12.3416 -58.4520 -24.8953 20.2180 -50.0776 -4.3038 -0.6545 0.6226 -4238.3337 -1046.7259 -313.7401 -436.2615 -18.1729 -206.7106 -11.1444 49.1131 -22.6772 -920.7801 -750.8743 -244.8144 10.2888 8.8162 -84.6320 0 -625.9810364 4.617E-9 1.107E-4 -1.1669577,0.6252221,0.5417357,-6.5749796,-0.4308797,1.4543527 C01 [X(C10H11Br1O3)] -1.4531957 -1.2520433 0.3544059 @ -0.000029266 -0.000008081 0.000021736 0.000115118 -0.000383908 -0.000043472 0.000152627 0.000168133 -0.000026899 0.000034668 0.000177520 -0.000016056 0.000010901 0.000045726 0.000129465 0.000088473 -0.000109987 -0.000049999 -0.000025435 -0.000045884 0.000005544 0.000040776 0.000558268 0.000001372 0.000143293 0.000061196 0.000007021 0.000015463 0.000060896 -0.000003628 -0.000052217 0.000153266 -0.000166069 -0.000126916 -0.000059322 0.000021550 0.000006626 -0.000130995 -0.000008223 -0.000300589 -0.000192884 0.000073621 0.000022028 -0.000006313 -0.000030806 -0.000006915 0.000012707 -0.000073607 -0.000009523 0.000009654 0.000004040 0.000000031 -0.000014728 -0.000006098 0.000030809 0.000001045 0.000050128 0.000036201 -0.000052132 0.000018863 0.000004188 -0.000016925 0.000033626 0.000005369 -0.000027456 -0.000003395 0.000016169 -0.000023735 0.000000196 -0.000148898 -0.000084366 0.000054870 -0.000022980 -0.000091696 0.000006217 248.00919999999985 AuxInfo=1/0/N:11,12,9,13,5,7,6,10,8,14,1,2,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25BrOOO1CC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s7;s9;s10s12;s3s4s10;s5;s5;s7;s9;s11;s11;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000273173 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.00919999999985 0 1 AuxInfo=1/0/N:11,12,9,13,5,7,6,10,8,14,1,2,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25BrOOO1CC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s7;s9;s10s12;s3s4s10;s5;s5;s7;s9;s11;s11;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21413.inp" -scrdir="/scratch/" chk=000273173-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 000273173 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000528 0.000116 0.038591 0.012820 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.383818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.7517369437 163 375 163 51 51 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 25 25 25 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 0 248.00919999999985 AuxInfo=1/0/N:11,12,9,13,5,7,6,10,8,14,1,2,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25BrOOO1CC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s7;s9;s10s12;s3s4s10;s5;s5;s7;s9;s11;s11;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.654685 0.000000 8.667784 4.244408 0.000000 7.188286 2.585559 2.313677 0.000000 2.926871 2.824193 6.251900 5.241019 0.000000 4.345926 2.401699 4.895622 4.291401 1.521563 0.000000 2.064508 3.157860 6.788929 5.574882 1.547460 2.544793 0.000000 5.043959 1.382174 3.720009 2.865716 2.551190 1.426211 3.227824 0.000000 5.335640 3.679728 5.060341 5.084488 2.566698 1.409921 3.563433 2.430826 0.000000 6.445364 2.465839 2.410742 2.424704 3.875838 2.485063 4.543214 1.436927 2.815798 0.000000 2.929525 4.230693 7.192979 6.333664 2.598069 3.145543 1.529896 3.965962 3.666597 5.014076 0.000000 6.667632 4.218276 4.219046 4.869474 3.881495 2.478208 4.781789 2.836453 1.421124 2.445694 4.771881 0.000000 7.137901 3.750526 2.817450 3.709068 4.387616 2.866157 5.177539 2.473915 2.440796 1.422966 5.346433 1.401819 0.000000 7.350186 2.860695 1.387294 1.278568 5.036701 3.803683 5.538370 2.487202 4.278626 1.463587 6.101519 3.800067 2.526595 0.000000 2.972983 2.633960 6.398777 5.122089 1.104374 2.158394 2.161712 2.763354 3.337814 4.142356 3.516959 4.543789 4.860663 5.114689 0.000000 3.080568 3.894673 7.047257 6.237977 1.104860 2.165193 2.175446 3.451354 2.667817 4.640501 2.829552 4.082206 4.881391 5.916323 1.787510 0.000000 2.537300 2.556254 6.335812 4.875023 2.188592 2.834989 1.100727 3.001494 4.042864 4.291859 2.199831 5.073386 5.172955 5.037590 2.477362 3.089817 0.000000 5.267179 4.556630 6.131299 6.158922 2.760732 2.158927 3.735488 3.421955 1.096581 3.912346 3.639966 2.180202 3.430081 5.375134 3.620769 2.411439 4.460066 0.000000 3.067046 4.836158 7.825433 6.846542 3.547742 4.141589 2.185095 4.771756 4.720341 5.792256 1.102427 5.741394 6.210014 6.735360 4.334915 3.830341 2.525894 4.719729 0.000000 3.111723 5.031186 7.901526 7.194528 2.857412 3.524366 2.186226 4.615436 3.751616 5.638024 1.104349 4.943104 5.765641 6.856913 3.825728 2.642581 3.114559 3.395863 1.789873 0.000000 3.937001 4.040015 6.394947 5.808638 2.865964 2.832798 2.165706 3.523898 3.134446 4.323182 1.107352 4.005366 4.522006 5.424142 3.865874 3.207020 2.572202 3.274909 1.790951 1.793481 0.000000 7.477633 5.311997 4.875776 5.838666 4.750166 3.460563 5.644321 3.930365 2.184215 3.441050 5.447534 1.094045 2.170486 4.692802 5.464401 4.760301 6.034548 2.506710 6.409309 5.458650 4.654805 0.000000 8.215061 4.631288 2.457040 4.017159 5.480960 3.959594 6.235115 3.457006 3.443545 2.170983 6.330664 2.181442 1.093622 2.740543 5.929104 5.958580 6.177982 4.348164 7.147191 6.752466 5.436399 2.524157 0.000000 5.565080 1.021507 3.668953 1.678671 3.839726 3.253739 4.104987 1.962593 4.392650 2.481228 5.092230 4.661322 3.895330 2.308361 3.609183 4.900333 3.378042 5.359780 5.611841 5.952289 4.798992 5.740904 4.593788 0.000000 9.259749 4.715012 0.994965 2.364659 6.987484 5.711070 7.447229 4.436522 5.994477 3.255539 7.915633 5.206630 3.806369 1.953710 7.044764 7.844741 6.883620 7.076607 8.476173 8.689504 7.149612 5.869337 3.426846 3.967573 0.000000 C10H11BrO3 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 0 248.00919999999985 AuxInfo=1/0/N:11,12,9,13,5,7,6,10,8,14,1,2,3,4/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:25BrOOO1CC3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s6;s8;s7;s9;s10s12;s3s4s10;s5;s5;s7;s9;s11;s11;s11;s12;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1162479 0.2145086 0.1895155 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= 5565 NPrTT= 28042 LenC2= 5243 LenP2D= 17908. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 163 RedAO= T EigKep= 5.59D-04 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -625.709402398079 -625.704147170351 0.005255227729 -625.905393481358 -0.201246311008 -625.862024739053 0.043368742305 -625.971509032815 -0.109484293762 -625.980426940004 -0.008917907189 -625.980898494774 -0.000471554770 -625.981028979784 -0.000130485010 -625.981037945901 -0.000008966118 -625.981038841458 -0.000000895557 -625.981038936605 -0.000000095147 -625.981038942478 -0.000000005872 -625.981038943570 -0.000000001092 -625.981038943658 -0.000000000088 -625.981038943678 -0.000000000020 -625.981038944 15 6.141293673027e+02 -3.145642225878e+03 1.060780082688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=91637582. IVT= 100531 IEndB= 100531 NGot= 402653184 MDV= 313220993 LenX= 313220993 LenY= 313193983 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652767 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=91544649. 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 7.32D-15 1.28D-09 XBig12= 3.99D+02 1.24D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.32D-15 1.28D-09 XBig12= 1.04D+02 2.26D+00. 75 vectors produced by pass 2 Test12= 7.32D-15 1.28D-09 XBig12= 6.31D-01 1.38D-01. 75 vectors produced by pass 3 Test12= 7.32D-15 1.28D-09 XBig12= 3.07D-04 1.72D-03. 56 vectors produced by pass 4 Test12= 7.32D-15 1.28D-09 XBig12= 4.72D-08 1.79D-05. 9 vectors produced by pass 5 Test12= 7.32D-15 1.28D-09 XBig12= 3.92D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 7.32D-15 1.28D-09 XBig12= 7.84D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 369 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.302 4.025 141.900 16.475 0.006 75.213 345.932 20.094 309.968 46.579 0.101 115.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1122.900S 2018-03-13T16:52:37.000+01:00 -18.83522 -18.79805 -18.79337 -10.06391 -9.99539 -9.95918 -9.94613 -9.93557 -9.93325 -9.93232 -9.92359 -9.91541 -9.89821 -1.04359 -0.98803 -0.95475 -0.80426 -0.76272 -0.72840 -0.70331 -0.67294 -0.63661 -0.62594 -0.57591 -0.56364 -0.52745 -0.49932 -0.47827 -0.45450 -0.44834 -0.42704 -0.42271 -0.41269 -0.40915 -0.39184 -0.36893 -0.36451 -0.36287 -0.35618 -0.34260 -0.32514 -0.32184 -0.31694 -0.31047 -0.29863 -0.29440 -0.25956 -0.25156 -0.23252 -0.23131 -0.21709 -0.10819 -0.05869 -0.04160 -0.01331 0.02025 0.04223 0.04852 0.05759 0.07340 0.09206 0.10189 0.11376 0.11850 0.11889 0.12301 0.13352 0.14808 0.15216 0.16169 0.16882 0.17304 0.18801 0.19150 0.19606 0.20565 0.22264 0.23684 0.24008 0.25554 0.25662 0.26430 0.27643 0.28196 0.29898 0.30812 0.31745 0.32635 0.33456 0.34293 0.35764 0.35968 0.36894 0.37591 0.38343 0.40403 0.41000 0.41327 0.41767 0.42133 0.44575 0.45667 0.46360 0.47283 0.47798 0.48949 0.50876 0.51298 0.53396 0.53464 0.55918 0.57658 0.59813 0.60464 0.63392 0.64003 0.68033 0.69646 0.72965 0.73897 0.74133 0.77293 0.78771 0.81481 0.88975 0.89989 0.91855 0.94316 0.95670 0.97927 0.99615 1.01778 1.02447 1.04081 1.06385 1.07829 1.10167 1.11547 1.14350 1.16413 1.16959 1.21613 1.25193 1.28545 1.40485 1.44212 1.55949 1.69696 1.74505 6.80792 22.26413 22.46850 22.49578 22.55267 22.58142 22.62483 22.64572 22.67289 22.67592 22.76221 41.43788 41.51636 41.53081 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 Br O O O C C C C C C C C C C H H H H H H H H H H H -0.064958 -0.410538 -0.419150 -0.330824 -0.474538 0.385044 -0.437514 0.011579 -0.387931 0.104439 -0.646468 -0.236072 -0.332231 0.162558 0.260648 0.228716 0.330793 0.246231 0.246398 0.232212 0.233204 0.236172 0.274236 0.394577 0.393417 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 Br O O O C C C C C C C C C C -0.064958 -0.015962 -0.025733 -0.330824 0.014827 0.385044 -0.106722 0.011579 -0.141700 0.104439 0.065346 0.000100 -0.057995 0.162558 0.00000 1.65112593e+00 9.73439333e-01 3.62438221e-01 1.99301503e+02 4.02470867e+00 1.41900200e+02 1.64747617e+01 5.50925312e-03 7.52126103e+01 -15.2998 -7.4524 -3.7641 -0.0004 0.0006 0.0007 32.8002 44.4937 49.8342 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 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 32.1033 44.0892 49.8247 106.4437 140.3695 164.6264 202.9488 213.8629 237.1726 272.9607 289.5256 319.5944 364.3528 392.2717 432.6703 473.1192 493.4615 540.1389 543.2725 579.1253 596.0007 623.8425 675.4111 712.3778 758.2423 806.2358 827.2096 854.9784 862.7145 897.8744 913.9018 943.0715 985.9676 999.7043 1046.6975 1074.2063 1091.6277 1128.1744 1172.8944 1178.0458 1192.1377 1233.5275 1236.6281 1260.8795 1307.3442 1320.4641 1335.5790 1389.5394 1394.8718 1415.0555 1439.1389 1453.7563 1458.0955 1460.1407 1473.6747 1572.7802 1596.0476 1636.5278 2979.4543 3010.6519 3012.1306 3069.3088 3074.0955 3093.6059 3110.6712 3130.8641 3157.9402 3179.9684 3527.7039 3.8400 6.3719 7.2792 6.6062 8.1713 9.0169 3.5596 3.8849 1.2262 2.8274 4.4779 3.4972 7.8890 2.1204 9.5272 3.6356 5.1223 4.2713 3.5625 2.3421 1.9743 3.5982 4.7559 5.5464 2.1375 2.1050 5.2718 1.0922 2.8455 1.5307 4.0015 1.4039 1.3570 1.4145 2.1344 2.1628 1.8443 2.3933 1.2986 1.2282 1.7289 2.7184 1.3474 2.1101 1.3723 1.8262 1.4746 1.2198 3.3575 2.6651 2.9726 2.6608 1.2092 1.0498 1.0543 5.1306 5.7620 4.7093 1.0377 1.0638 1.0643 1.0957 1.1010 1.0942 1.0963 1.0893 1.0907 1.0983 1.0641 0.0023 0.0073 0.0106 0.0441 0.0949 0.1440 0.0864 0.1047 0.0406 0.1241 0.2212 0.2105 0.6170 0.1922 1.0508 0.4795 0.7349 0.7342 0.6195 0.4628 0.4132 0.8251 1.2783 1.6584 0.7241 0.8062 2.1254 0.4704 1.2478 0.7270 1.9691 0.7357 0.7772 0.8329 1.3777 1.4704 1.2949 1.7948 1.0526 1.0043 1.4477 2.4370 1.2140 1.9765 1.3819 1.8761 1.5498 1.3876 3.8488 3.1442 3.6274 3.3132 1.5147 1.3187 1.3491 7.4775 8.6480 7.4311 5.4273 5.6811 5.6895 6.0817 6.1301 6.1701 6.2504 6.2910 6.4089 6.5436 7.8025 0.6543 0.2149 0.3203 0.2027 1.6541 2.2246 1.1279 0.5605 0.1620 2.5913 7.1693 2.8527 15.5258 3.2068 3.5965 0.8750 36.6777 6.9266 7.6383 63.2218 97.6127 35.5802 25.2530 11.0865 60.4475 26.8023 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