Gaussian 09 GINC-KIMIK2020 CBGUSER 000244476 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 199.9663999999999 0 1 AuxInfo=1/0/N:9,5,7,6,10,8,1,4,3,2/CRV:6.3,8.1/rA:21BrOOO1CCCC3CCHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4;s3;s1s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7642.inp" -scrdir="/scratch/" chk=000244476.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 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 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 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 (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 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 6 8 7 9 8 6 7 11 12 13 14 15 16 10 17 18 19 20 21 1.9427 1.4615 1.3755 1.4494 1.4379 1.2043 1.5223 1.528 1.112 1.1112 1.1056 1.1047 1.1037 1.1033 1.5027 1.0977 1.0936 1.0939 1.1105 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 6 6 6 7 7 11 2 2 2 5 5 13 3 3 3 5 5 15 2 2 4 3 3 3 17 17 18 1 1 1 8 8 20 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 7 11 12 11 12 12 5 13 14 13 14 14 5 15 16 15 16 16 4 10 10 17 18 19 18 19 19 8 20 21 20 21 21 117.9383 113.4674 111.4382 110.6467 110.4842 109.3591 109.8843 104.821 108.8395 101.0492 109.0151 113.4344 112.8644 110.8973 102.9892 108.6928 109.6537 112.7929 112.4508 109.9702 123.0392 107.8502 129.1058 102.4789 110.7762 110.7481 110.6207 110.558 111.3389 109.4745 108.1702 108.3481 111.9675 110.4917 108.2906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 9 9 9 7 7 7 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 2 2 2 4 4 4 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 8 8 7 7 7 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 5 13 14 4 10 5 15 16 17 18 19 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 1 20 21 1 20 21 -82.8184 157.5268 40.6739 0.3789 179.6421 174.5583 -65.5899 54.6545 179.8813 61.8632 -62.1861 -173.505 -61.8759 65.3307 -51.5989 60.0302 -172.7632 64.032 175.6611 -57.1323 166.9024 49.921 -75.142 44.2542 -72.7272 162.2098 -70.2902 172.7284 47.6654 105.1256 -14.8279 -135.6258 -75.6705 164.3761 43.5781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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 21 21 21 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= 3321 NPrTT= 16338 LenC2= 3105 LenP2D= 10710. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 3.48D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00209 0.00469 0.00793 0.00991 0.01190 0.02029 0.03679 0.04420 0.04758 0.05119 0.05386 0.05544 0.05867 0.06626 0.07558 0.08168 0.10043 0.10507 0.11282 0.11622 0.11954 0.13484 0.13710 0.15784 0.15959 0.15997 0.16201 0.16352 0.16726 0.20925 0.21943 0.22304 0.23019 0.24129 0.25027 0.25197 0.27841 0.30132 0.30720 0.32208 0.32415 0.32483 0.32625 0.32768 0.33089 0.33194 0.33278 0.33470 0.33971 0.34382 0.34628 0.37088 0.39176 0.42224 0.49389 0.92600 RFO step: Lambda=-9.24882876D-08. 1 2 3 0.00194969 0.00000245 0.00000000 0.00000221 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.83052 2.82525 2.63044 2.76698 2.76211 2.36453 2.89994 2.89961 2.08778 2.08661 2.08329 2.08901 2.10712 2.10582 2.86452 2.08087 2.10027 2.09992 2.07449 2.07372 2.03105 1.95933 1.94383 1.91803 1.91873 1.89968 1.89829 1.88411 1.92824 1.80718 1.89270 1.95724 1.94698 1.92573 1.86308 1.92173 1.92359 1.93711 1.93420 1.88459 2.17264 1.92253 2.18802 1.85469 1.94747 1.94625 1.90831 1.90858 1.89779 1.91419 1.84437 1.84013 1.95719 1.93103 1.97055 -1.53493 2.64947 0.60388 0.02809 -3.11344 3.11339 -1.06559 1.01165 -3.13720 1.06726 -1.05882 -3.09262 -1.08633 1.08384 -0.98607 1.02022 -3.09280 1.08529 3.09158 -1.02143 3.11504 1.02071 -1.07321 0.99776 -1.09657 3.09269 -1.05091 3.13794 1.04402 1.54200 -0.50143 -2.71852 -1.59953 2.64023 0.42314 0.00002 0.00006 -0.00011 -0.00002 0.00000 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00008 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00010 0.00013 -0.00026 -0.00005 -0.00004 0.00012 0.00000 0.00001 0.00000 -0.00012 0.00002 -0.00003 0.00003 -0.00006 -0.00044 -0.00005 -0.00008 -0.00010 0.00002 -0.00004 0.00005 0.00004 -0.00045 -0.00014 0.00012 -0.00021 0.00037 0.00033 0.00029 -0.00031 -0.00011 -0.00019 0.00021 0.00007 0.00004 -0.00014 -0.00004 -0.00007 0.00026 -0.00005 -0.00019 0.00028 -0.00009 -0.00007 -0.00006 -0.00011 0.00009 0.00014 0.00001 0.00030 -0.00040 -0.00007 -0.00005 -0.00008 0.00028 0.00120 0.00145 0.00157 -0.00034 -0.00033 -0.00127 -0.00141 -0.00158 0.00013 0.00010 0.00020 0.00007 -0.00024 -0.00013 -0.00058 -0.00089 -0.00077 -0.00018 -0.00050 -0.00038 -0.00197 -0.00178 -0.00185 -0.00137 -0.00118 -0.00126 -0.00186 -0.00167 -0.00174 -0.00212 -0.00178 -0.00207 -0.00210 -0.00177 -0.00206 0.00013 0.00010 -0.00012 0.00001 0.00006 0.00005 0.00006 0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00005 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00010 -0.00004 0.00021 0.00001 -0.00002 -0.00010 -0.00006 -0.00003 0.00001 -0.00008 0.00008 -0.00003 0.00006 0.00011 0.00009 0.00008 -0.00010 -0.00019 0.00001 0.00006 0.00008 -0.00013 0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00001 -0.00011 -0.00008 -0.00017 0.00020 0.00013 -0.00002 0.00106 0.00098 0.00094 0.00047 0.00052 -0.00055 -0.00055 -0.00044 0.00011 0.00012 0.00008 -0.00109 -0.00105 -0.00094 -0.00100 -0.00097 -0.00085 -0.00094 -0.00091 -0.00079 -0.00069 -0.00081 -0.00063 -0.00091 -0.00103 -0.00085 -0.00076 -0.00089 -0.00070 -0.00047 -0.00042 -0.00066 -0.00042 -0.00037 -0.00061 0.00022 0.00023 -0.00037 -0.00003 0.00002 0.00017 0.00006 0.00005 -0.00001 -0.00012 -0.00001 -0.00003 0.00002 -0.00006 -0.00039 -0.00004 -0.00007 -0.00008 0.00003 -0.00002 0.00003 0.00013 -0.00048 0.00006 0.00014 -0.00023 0.00026 0.00027 0.00026 -0.00031 -0.00019 -0.00011 0.00017 0.00014 0.00014 -0.00005 0.00004 -0.00016 0.00007 -0.00004 -0.00014 0.00036 -0.00022 -0.00003 -0.00003 -0.00009 0.00004 0.00010 0.00002 0.00019 -0.00049 -0.00024 0.00016 0.00006 0.00027 0.00225 0.00243 0.00251 0.00013 0.00020 -0.00182 -0.00196 -0.00202 0.00024 0.00022 0.00028 -0.00102 -0.00130 -0.00106 -0.00157 -0.00186 -0.00162 -0.00112 -0.00140 -0.00117 -0.00266 -0.00259 -0.00248 -0.00228 -0.00222 -0.00210 -0.00262 -0.00256 -0.00245 -0.00259 -0.00221 -0.00273 -0.00252 -0.00214 -0.00266 3.83074 2.82548 2.63007 2.76695 2.76213 2.36470 2.90000 2.89966 2.08778 2.08649 2.08327 2.08898 2.10715 2.10576 2.86414 2.08083 2.10020 2.09984 2.07452 2.07369 2.03108 1.95947 1.94334 1.91809 1.91887 1.89946 1.89856 1.88438 1.92850 1.80687 1.89251 1.95713 1.94716 1.92586 1.86323 1.92168 1.92363 1.93695 1.93427 1.88455 2.17250 1.92288 2.18780 1.85465 1.94745 1.94615 1.90836 1.90867 1.89781 1.91438 1.84388 1.83989 1.95734 1.93109 1.97082 -1.53267 2.65190 0.60639 0.02821 -3.11324 3.11157 -1.06755 1.00962 -3.13696 1.06748 -1.05854 -3.09364 -1.08763 1.08277 -0.98765 1.01836 -3.09442 1.08417 3.09018 -1.02261 3.11238 1.01811 -1.07570 0.99548 -1.09879 3.09059 -1.05354 3.13538 1.04157 1.53941 -0.50364 -2.72125 -1.60205 2.63809 0.42048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000022 0.006516 0.001949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.380892e-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 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 6 8 7 9 8 6 7 11 12 13 14 15 16 10 17 18 19 20 21 2.027 1.4951 1.392 1.4642 1.4616 1.2513 1.5346 1.5344 1.1048 1.1042 1.1024 1.1055 1.115 1.1144 1.5158 1.1011 1.1114 1.1112 1.0978 1.0974 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 6 7 6 6 6 7 7 11 2 2 2 5 5 13 3 3 3 5 5 15 2 2 4 3 3 3 17 17 18 1 1 1 8 8 20 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 7 11 12 11 12 12 5 13 14 13 14 14 5 15 16 15 16 16 4 10 10 17 18 19 18 19 19 8 20 21 20 21 21 116.3705 112.2615 111.3731 109.8949 109.9353 108.8439 108.7642 107.9516 110.4798 103.5435 108.4439 112.1415 111.554 110.3359 106.7468 110.1068 110.2137 110.9884 110.8212 107.9788 124.4831 110.1526 125.3643 106.2659 111.582 111.5118 109.3384 109.3534 108.7351 109.6751 105.6746 105.4315 112.1386 110.6399 112.9041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 9 9 9 7 7 7 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 2 2 2 4 4 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 6 6 6 8 8 7 7 7 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 5 13 14 4 10 5 15 16 17 18 19 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 1 20 21 1 20 -87.9449 151.8036 34.5999 1.6093 -178.3869 178.3841 -61.0536 57.963 -179.7481 61.1492 -60.666 -177.1941 -62.2422 62.0994 -56.4978 58.4541 -177.2043 62.1827 177.1346 -58.5238 178.4785 58.4821 -61.4907 57.1674 -62.829 177.1982 -60.213 179.7907 59.8179 88.3501 -28.7299 -155.7597 -91.6461 151.274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.9663999999999 AuxInfo=1/0/N:9,5,7,6,10,8,1,4,3,2/CRV:6.3,8.1/rA:21BrOOO1CCCC3CCHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4;s3;s1s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596533 0.000000 8.187888 4.731967 0.000000 3.442166 2.269060 5.324267 0.000000 5.876082 2.426993 2.330480 3.230758 0.000000 4.839018 1.461505 3.702670 2.731395 1.522304 0.000000 7.237503 3.789714 1.449407 4.446800 1.527998 2.520425 0.000000 2.824616 1.375471 5.410044 1.204327 3.140344 2.431381 4.544845 0.000000 9.528779 6.071848 1.437922 6.566970 3.669057 4.910541 2.414191 6.753829 0.000000 1.942693 2.327441 6.606400 2.447712 4.385755 3.709576 5.868442 1.502651 8.005608 0.000000 6.088518 2.627271 2.431412 3.837208 1.111982 2.178915 2.167428 3.469713 3.843027 4.424567 0.000000 5.753458 2.723083 2.659277 2.723266 1.111223 2.176278 2.173616 2.929051 3.966819 4.190850 1.761671 0.000000 5.256023 1.994446 4.031222 3.725896 2.208756 1.105640 2.836307 3.234736 5.128065 4.291783 2.568862 3.121745 0.000000 4.825675 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21367 0.77127 1.05748 1.21965 1.38171 0.28066 0.40931 0.54464 0.02546 0.01984 0.02259 1.13236 0.85931 0.95176 0.87341 1.07622 1.19073 1.17186 0.25471 0.40486 0.32054 1.13236 0.85940 0.94492 0.89759 0.96019 1.10876 1.35732 0.15149 0.37433 0.47818 1.13245 0.85921 0.97501 0.83499 1.21566 1.07783 1.11764 0.38193 0.34792 0.24088 1.17425 0.81421 0.72818 0.60933 0.85292 0.88826 0.94042 0.04912 0.13783 0.18740 1.17441 0.81417 0.74943 0.61812 0.74258 0.86989 0.97991 0.03860 0.11776 0.20713 1.17441 0.81420 0.74657 0.60649 0.81492 0.82245 0.95584 0.03851 0.09141 0.22213 1.17454 0.81405 0.80953 0.17034 0.85063 0.80259 0.83233 0.03508 0.12141 0.05019 1.17433 0.81432 0.75237 0.64578 0.73880 0.95571 0.95951 0.06985 0.20325 0.18636 1.17431 0.81415 0.71843 0.88885 0.78295 0.88050 0.98733 0.08571 0.17360 0.30314 0.50540 0.26045 0.50819 0.24090 0.51447 0.25938 0.51073 0.25941 0.51883 0.28846 0.51796 0.28096 0.51543 0.25048 0.51966 0.27881 0.51918 0.27589 0.50092 0.18995 0.50122 0.20240 -2.6989 -0.4081 1.5156 3.1222 -67.5383 -65.6360 -74.0615 9.1811 2.0637 -1.6225 1.5403 3.4426 -4.9829 9.1811 2.0637 -1.6225 -169.7815 -1.3611 26.1543 -19.2307 -10.0889 4.5765 -41.2535 -1.0106 4.7205 -1.7522 -4170.3151 -204.4576 -234.8322 -72.1096 57.4868 -61.6275 8.5852 47.6368 5.5337 -736.4092 -783.0045 -66.7331 -3.1718 9.2014 -11.2394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.9663999999999 AuxInfo=1/0/N:9,5,7,6,10,8,1,4,3,2/CRV:6.3,8.1/rA:21BrOOO1CCCC3CCHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4;s3;s1s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.518243 0.000000 8.331415 4.894576 0.000000 3.652007 2.339956 5.415834 0.000000 5.940717 2.489089 2.406888 3.374016 0.000000 4.778345 1.495057 3.787110 2.781758 1.534580 0.000000 7.253458 3.853433 1.464223 4.515205 1.534409 2.534881 0.000000 2.911293 1.391969 5.548946 1.251254 3.243023 2.453872 4.608460 0.000000 9.627325 6.208971 1.461645 6.637239 3.743559 4.959307 2.429382 6.873099 0.000000 2.027025 2.385211 6.834694 2.461489 4.530214 3.778558 5.986702 1.515840 8.218404 0.000000 6.178462 2.712404 2.611544 4.057420 1.104807 2.174723 2.161041 3.645139 3.998354 4.673326 0.000000 5.918027 2.758130 2.635448 2.894903 1.104186 2.174775 2.159548 3.032417 3.998071 4.310105 1.786565 0.000000 5.108528 2.054872 4.146768 3.765607 2.201253 1.102427 2.832280 3.268649 5.178927 4.400868 2.534249 3.106499 0.000000 4.795052 2.122026 4.154053 2.451031 2.196229 1.105457 2.823721 2.562952 5.170129 4.014193 3.104347 2.527728 1.812298 0.000000 7.548813 4.159926 2.123628 5.219366 2.196215 2.790311 1.115040 5.145186 2.705773 6.467988 2.535732 3.097281 2.633540 3.178723 0.000000 7.352285 4.202323 2.124448 4.378669 2.193570 2.811604 1.114352 4.736308 2.682702 6.214352 3.096071 2.511455 3.219861 2.646041 1.803374 0.000000 10.381284 6.955836 2.061686 7.329733 4.468276 5.819505 3.350079 7.566359 1.101148 8.843705 4.567330 4.577705 6.093925 6.093100 3.688764 3.671606 0.000000 9.935674 6.482920 2.136990 7.202550 4.125135 5.170961 2.726575 7.318933 1.111414 8.653066 4.277374 4.628480 5.153253 5.444187 2.526781 3.077109 1.805077 0.000000 9.758035 6.484503 2.135981 6.591689 4.103461 5.163504 2.721644 7.008835 1.111229 8.433240 4.609521 4.233825 5.461790 5.135383 3.108147 2.496226 1.805093 1.806500 0.000000 2.552708 2.492980 6.865666 3.307136 4.596254 3.972440 6.106571 2.181069 8.289542 1.097772 4.477126 4.501720 4.443376 4.474557 6.498857 6.518526 8.861758 8.661340 8.643377 0.000000 2.548881 3.299149 7.309340 2.661804 5.141716 4.577934 6.586077 2.162100 8.694852 1.097364 5.325039 4.701690 5.329091 4.702764 7.196814 6.746344 9.246917 9.239540 8.859408 1.829479 0.000000 4.2435961 0.2186545 0.2154363 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3321 NPrTT= 16338 LenC2= 3090 LenP2D= 10628. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 3.73D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -473.475859622020 -473.446914899984 0.028944722036 -473.592225463175 -0.145310563191 -473.596426519227 -0.004201056052 -473.677675047977 -0.081248528750 -473.680729781898 -0.003054733921 -473.680954269762 -0.000224487865 -473.680992048732 -0.000037778970 -473.680993661554 -0.000001612822 -473.680993933332 -0.000000271778 -473.680993947365 -0.000000014034 -473.680993948832 -0.000000001466 -473.680993948877 -0.000000000045 -473.680993948882 -0.000000000005 -473.680993949 14 4.631887606239e+02 -2.118028323406e+03 6.739285466921e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30119981. IVT= 65455 IEndB= 65455 NGot= 939524096 MDV= 910376891 LenX= 910376891 LenY= 910361321 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.06184765e+00 -1.60555954e-01 5.96286533e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.021085091 -0.011858682 0.000313650 0.008739859 0.005517326 0.018405468 0.004791304 0.009170187 -0.001055180 -0.011316199 -0.022181948 -0.067178289 0.000971435 0.000981129 -0.003170740 -0.000149400 -0.003097283 0.005779578 0.000869795 0.013749520 -0.001051128 0.008937609 0.020845373 0.051535108 -0.000197567 0.014349978 -0.000560329 -0.007668865 0.029633753 0.001356714 -0.001298520 -0.006919525 0.002024656 -0.001379258 -0.004920271 0.002269533 -0.006128380 -0.002625925 -0.003442042 -0.002065050 -0.001035578 -0.000496198 0.002683016 -0.006018380 0.004716485 0.002230540 -0.006238781 -0.002665037 -0.008938248 -0.002010033 -0.000937372 -0.006879730 -0.006989472 0.006586872 -0.004931879 -0.007287154 -0.007248259 -0.000417099 -0.006718028 -0.006104870 0.001061547 -0.006346206 0.000921382 0.067178289 0.013555280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -473.692567593223 -473.692593247049 -0.000025653826 -473.692592433793 0.000000813256 -473.692593519156 -0.000001085363 -473.692593543527 -0.000000024371 -473.692593552366 -0.000000008839 -473.692593552614 -0.000000000249 -473.692593552624 -0.000000000010 -473.692593552634 -0.000000000010 -473.692593553 9 4.626680784450e+02 -2.100355297150e+03 6.654003868255e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30118095. IVT= 65455 IEndB= 65455 NGot= 939524096 MDV= 910376891 LenX= 910376891 LenY= 910361321 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= 7626 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 O O O O O O O O O O O O O O O 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 -18.821458 -18.777574 -18.766569 -10.048613 -9.972968 -9.967267 -9.953011 -9.939498 -9.907330 -1.023442 -0.947017 -0.935665 -0.769925 -0.731156 -0.679308 -0.642431 -0.598230 -0.551017 -0.516243 -0.470892 -0.447665 -0.438518 -0.428863 -0.422534 -0.405240 -0.396234 -0.393400 -0.368217 -0.362760 -0.340103 -0.334904 -0.318279 -0.303178 -0.273163 -0.267958 -0.261444 -0.251267 -0.240160 -0.208766 -0.103932 -0.022721 0.027180 0.041451 0.047823 0.048553 0.060474 0.088972 0.093829 0.113901 0.119853 0.134925 0.137664 0.142737 0.146398 0.161041 0.163978 0.172225 0.180535 0.192035 0.198430 0.215441 0.220707 0.237994 0.240231 0.257580 0.264306 0.280861 0.294806 0.308309 0.309469 0.331447 0.336320 0.345438 0.357159 0.378472 0.388959 0.413469 0.425749 0.450458 0.456904 0.464592 0.478938 0.496151 0.524639 0.584239 0.650633 0.710207 0.723490 0.791723 0.809122 0.827308 0.835383 0.848330 0.870638 0.879038 0.901965 0.954670 0.972530 0.990102 1.005910 1.019070 1.056987 1.064276 1.090444 1.125387 1.154433 1.186584 1.206828 1.222742 1.345854 1.622105 1.679985 1.720445 6.173575 22.347773 22.457374 22.515261 22.557918 22.564329 22.638452 41.487966 41.505390 41.518860 29.115834 29.117117 29.118494 15.957785 15.956693 15.959105 15.959776 15.958865 15.956342 2.488148 2.816912 2.489180 0.899996 1.440575 1.400664 1.540717 1.658876 1.495462 1.659664 1.279717 1.357558 1.434377 1.452463 1.395199 1.216105 1.690392 1.339673 1.324296 1.281547 1.378349 1.500907 1.714353 1.450847 2.140133 2.190455 1.167171 0.829601 2.034455 2.166236 1.730394 1.806330 2.138808 0.595384 0.723588 0.749695 0.846483 1.287260 1.281099 1.498350 1.327099 1.584269 1.129262 1.258742 1.230086 1.127000 1.904875 1.072741 1.455681 1.665478 1.577414 1.583643 1.577318 1.117167 1.486021 1.428592 1.373090 1.496201 1.196427 1.237160 1.804109 2.065270 1.528743 2.175454 1.664747 1.616155 1.591311 2.005186 1.574218 1.556160 2.042918 1.525117 2.908642 1.589481 1.887794 2.601942 2.412223 2.690806 2.566742 2.741862 2.677181 2.709947 2.740349 2.767455 2.858078 2.883288 2.984926 2.957441 2.656447 2.681904 2.569358 2.969490 2.580500 2.535667 2.666432 2.555326 2.794435 2.961677 2.631672 2.785451 3.045986 5.166573 5.170186 4.968779 3.050553 57.394962 57.404096 57.392837 57.393307 57.387458 57.380168 105.847497 105.846240 105.846969 4.626680784450D+02 PT911.500S 2018-01-24T12:06:31.000+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 Br O O O C C C C C C H H H H H H H H H H H 0.053720 -0.235757 -0.264550 -0.183516 -0.381919 -0.312020 -0.286936 0.339318 -0.500270 -0.808965 0.234149 0.250907 0.226147 0.229861 0.192704 0.201080 0.234088 0.201526 0.204930 0.309128 0.296377 0.00000 -9.96727 -9.95301 -9.93950 -9.90733 -1.02344 -0.94702 -0.93567 -0.76992 -0.73116 -0.67931 -0.64243 -0.59823 -0.55102 -0.51624 -0.47089 -0.44767 -0.43852 -0.42886 -0.42253 -0.40524 -0.39623 -0.39340 -0.36822 -0.36276 -0.34010 -0.33490 -0.31828 -0.30318 -0.27316 -0.26796 -0.26144 -0.25127 -0.24016 -0.20877 -0.10393 -0.02272 0.02718 0.04145 0.04782 0.04855 0.06047 0.08897 0.09383 0.11390 0.11985 0.13492 0.13766 0.14274 0.14640 0.16104 0.16398 0.17223 0.18053 0.19204 0.19843 0.21544 0.22071 0.23799 0.24023 0.25758 0.26431 0.28086 0.29481 0.30831 0.30947 0.33145 0.33632 0.34544 0.35716 0.37847 0.38896 0.41347 0.42575 0.45046 0.45690 0.46459 0.47894 0.49615 0.52464 0.58424 0.65063 0.71021 0.72349 0.79172 0.80912 0.82731 0.83538 0.84833 0.87064 0.87904 0.90196 0.95467 0.97253 0.99010 1.00591 1.01907 1.05699 1.06428 1.09044 1.12539 1.15443 1.18658 1.20683 1.22274 1.34585 1.62210 1.67998 1.72044 6.17357 22.34777 22.45737 22.51526 22.55792 22.56433 22.63845 41.48797 41.50539 41.51886 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82146 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21577 0.76978 1.11277 1.16893 1.35944 0.35499 0.38795 0.53860 0.02473 0.02024 0.02490 1.13242 0.85927 0.95460 0.89117 1.06427 1.19291 1.15326 0.26215 0.41051 0.31801 1.13241 0.85937 0.94691 0.90909 0.94619 1.10821 1.35155 0.15950 0.38204 0.47353 1.13255 0.85914 0.97862 0.85938 1.22821 1.05941 1.08217 0.40203 0.37032 0.25019 1.17425 0.81422 0.72880 0.60775 0.84576 0.88594 0.94870 0.04464 0.12745 0.21062 1.17443 0.81417 0.74786 0.62810 0.72512 0.86628 0.98583 0.03207 0.12078 0.19356 1.17443 0.81423 0.74314 0.61262 0.80141 0.83003 0.94667 0.02933 0.10635 0.20081 1.17465 0.81408 0.81073 0.20016 0.84573 0.77489 0.81826 0.02634 0.14321 0.04085 1.17437 0.81435 0.74843 0.66018 0.75037 0.92905 0.94955 0.08440 0.19644 0.19131 1.17440 0.81413 0.72501 0.87803 0.78974 0.83978 0.98539 0.10719 0.17129 0.28284 0.50970 0.26061 0.50967 0.24236 0.51498 0.25925 0.50927 0.25924 0.51420 0.30200 0.51363 0.29394 0.51369 0.25000 0.51246 0.28667 0.51227 0.28450 0.50519 0.19227 0.50457 0.19156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O C C C C C C H H H H H H H H H H H 0.021914 -0.238570 -0.268802 -0.222014 -0.388133 -0.288223 -0.259012 0.351098 -0.498451 -0.767787 0.229690 0.247975 0.225764 0.231492 0.183805 0.192438 0.236311 0.200871 0.203228 0.302535 0.303871 0.00000 -1.01060833e+00 -2.05195399e-01 5.56785875e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5687 -0.5216 1.4152 2.9788 -66.8593 -66.0646 -74.6903 10.9006 0.6931 -1.3915 2.3454 3.1401 -5.4855 10.9006 0.6931 -1.3915 -174.8615 2.2885 14.9937 -16.5602 -7.3444 -4.0237 -40.5728 0.0511 1.4791 -3.2722 -4255.7705 -206.2931 -257.1080 12.0779 3.2720 -19.3465 15.2288 -12.5608 12.7175 -753.2642 -804.7309 -67.8145 -13.2918 -7.0635 2.1081 0 -473.6925936 6.203E-9 4.196E-5 1.7437662,2.3346024,-4.0783687,8.1042971,0.5152974,-1.0345632 C01 [X(C6H11Br1O3)] -1.0106083 -0.2051954 0.5567859 @ 0.000017253 -0.000008175 0.000008704 0.000108099 0.000004967 -0.000099413 -0.000000472 -0.000039569 0.000029169 -0.000015964 -0.000009362 -0.000040385 0.000027451 0.000059776 -0.000022908 -0.000092812 -0.000064377 -0.000026804 -0.000002114 -0.000000978 -0.000025937 0.000041115 0.000051421 0.000182481 -0.000037945 -0.000010223 -0.000018190 -0.000128662 0.000007567 -0.000060581 -0.000019481 -0.000009361 0.000004945 0.000005185 -0.000010838 0.000017695 0.000014860 0.000024687 0.000009714 0.000009794 0.000002032 0.000007358 0.000007592 0.000001009 -0.000000768 -0.000006198 0.000009383 0.000009185 0.000008110 -0.000001709 0.000004381 0.000011429 0.000012229 -0.000016109 0.000010804 0.000016948 0.000018852 0.000020769 -0.000019490 0.000022148 0.000021188 -0.000015938 -0.000003537 199.9663999999999 AuxInfo=1/0/N:9,5,7,6,10,8,1,4,3,2/CRV:6.3,8.1/rA:21BrOOO1CCCC3CCHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4;s3;s1s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000244476 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.9663999999999 0 1 AuxInfo=1/0/N:9,5,7,6,10,8,1,4,3,2/CRV:6.3,8.1/rA:21BrOOO1CCCC3CCHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4;s3;s1s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8241.inp" -scrdir="/scratch/" chk=000244476-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 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 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 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 (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| 0.000202 0.000054 0.176218 0.036163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.272078e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 498.5942336966 123 279 123 39 39 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 21 21 21 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 0 199.9663999999999 AuxInfo=1/0/N:9,5,7,6,10,8,1,4,3,2/CRV:6.3,8.1/rA:21BrOOO1CCCC3CCHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4;s3;s1s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.518244 0.000000 8.331415 4.894576 0.000000 3.652007 2.339956 5.415833 0.000000 5.940717 2.489089 2.406888 3.374016 0.000000 4.778346 1.495057 3.787109 2.781757 1.534580 0.000000 7.253458 3.853434 1.464223 4.515205 1.534410 2.534880 0.000000 2.911294 1.391969 5.548946 1.251254 3.243022 2.453872 4.608460 0.000000 9.627325 6.208972 1.461644 6.637239 3.743560 4.959307 2.429382 6.873099 0.000000 2.027025 2.385211 6.834694 2.461488 4.530214 3.778558 5.986703 1.515839 8.218404 0.000000 6.178462 2.712404 2.611544 4.057419 1.104808 2.174723 2.161041 3.645139 3.998355 4.673326 0.000000 5.918028 2.758131 2.635448 2.894903 1.104186 2.174775 2.159548 3.032417 3.998070 4.310105 1.786565 0.000000 5.108528 2.054873 4.146768 3.765607 2.201253 1.102428 2.832280 3.268650 5.178928 4.400868 2.534249 3.106500 0.000000 4.795052 2.122026 4.154053 2.451031 2.196229 1.105457 2.823721 2.562952 5.170130 4.014193 3.104348 2.527728 1.812299 0.000000 7.548813 4.159926 2.123628 5.219365 2.196215 2.790310 1.115040 5.145186 2.705774 6.467987 2.535733 3.097281 2.633539 3.178723 0.000000 7.352285 4.202323 2.124448 4.378669 2.193570 2.811603 1.114352 4.736308 2.682702 6.214352 3.096071 2.511455 3.219861 2.646041 1.803373 0.000000 10.381284 6.955836 2.061686 7.329733 4.468276 5.819505 3.350078 7.566359 1.101147 8.843705 4.567330 4.577704 6.093925 6.093100 3.688765 3.671606 0.000000 9.935674 6.482920 2.136989 7.202549 4.125135 5.170961 2.726574 7.318933 1.111414 8.653066 4.277374 4.628479 5.153252 5.444187 2.526781 3.077108 1.805077 0.000000 9.758036 6.484504 2.135982 6.591689 4.103462 5.163505 2.721644 7.008835 1.111230 8.433241 4.609522 4.233826 5.461790 5.135384 3.108148 2.496226 1.805094 1.806500 0.000000 2.552709 2.492979 6.865666 3.307135 4.596254 3.972440 6.106571 2.181069 8.289542 1.097773 4.477125 4.501720 4.443377 4.474557 6.498857 6.518526 8.861758 8.661339 8.643378 0.000000 2.548881 3.299149 7.309340 2.661804 5.141716 4.577934 6.586078 2.162100 8.694852 1.097364 5.325039 4.701690 5.329092 4.702764 7.196814 6.746345 9.246917 9.239540 8.859409 1.829478 0.000000 C6H11BrO3 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 0 199.9663999999999 AuxInfo=1/0/N:9,5,7,6,10,8,1,4,3,2/CRV:6.3,8.1/rA:21BrOOO1CCCC3CCHHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4;s3;s1s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 4.2435969 0.2186544 0.2154362 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= 3321 NPrTT= 16338 LenC2= 3090 LenP2D= 10628. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 3.73D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 122 122 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -473.488746651282 -473.404166602122 0.084580049160 -473.572997355111 -0.168830752989 -473.591592930128 -0.018595575017 -473.687639709252 -0.096046779123 -473.692131351425 -0.004491642174 -473.692506706285 -0.000375354860 -473.692574187445 -0.000067481159 -473.692578468988 -0.000004281543 -473.692579146739 -0.000000677751 -473.692579178526 -0.000000031787 -473.692579184333 -0.000000005807 -473.692579184449 -0.000000000116 -473.692579184465 -0.000000000016 -473.692579184 14 4.626681311361e+02 -2.100355376236e+03 6.654004322186e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30118299. IVT= 65659 IEndB= 65659 NGot= 939524096 MDV= 910376687 LenX= 910376687 LenY= 910361117 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523759 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30108858. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 65 vectors produced by pass 0 Test12= 4.96D-15 1.52D-09 XBig12= 1.17D+02 4.95D+00. AX will form 65 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.96D-15 1.52D-09 XBig12= 4.32D+01 1.26D+00. 63 vectors produced by pass 2 Test12= 4.96D-15 1.52D-09 XBig12= 1.24D-01 5.94D-02. 63 vectors produced by pass 3 Test12= 4.96D-15 1.52D-09 XBig12= 4.80D-05 1.18D-03. 35 vectors produced by pass 4 Test12= 4.96D-15 1.52D-09 XBig12= 3.96D-09 6.36D-06. 3 vectors produced by pass 5 Test12= 4.96D-15 1.52D-09 XBig12= 1.82D-13 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 292 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.199 -5.410 74.366 -4.229 1.880 68.864 162.046 -16.554 138.051 -10.715 -7.458 122.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT544.700S 2018-01-24T12:09:03.000+01:00 -18.82146 -18.77757 -18.76656 -10.04862 -9.97297 -9.96727 -9.95301 -9.93950 -9.90733 -1.02344 -0.94702 -0.93566 -0.76992 -0.73116 -0.67931 -0.64243 -0.59823 -0.55102 -0.51624 -0.47089 -0.44767 -0.43852 -0.42886 -0.42253 -0.40524 -0.39623 -0.39340 -0.36822 -0.36276 -0.34010 -0.33490 -0.31828 -0.30318 -0.27316 -0.26796 -0.26143 -0.25126 -0.24016 -0.20876 -0.10393 -0.02272 0.02718 0.04140 0.04781 0.04853 0.06048 0.08897 0.09383 0.11390 0.11985 0.13493 0.13766 0.14273 0.14639 0.16104 0.16398 0.17223 0.18054 0.19203 0.19843 0.21543 0.22071 0.23801 0.24024 0.25757 0.26430 0.28086 0.29483 0.30832 0.30947 0.33145 0.33632 0.34544 0.35716 0.37843 0.38898 0.41347 0.42576 0.45048 0.45693 0.46463 0.47893 0.49612 0.52464 0.58425 0.65062 0.71019 0.72351 0.79173 0.80912 0.82731 0.83538 0.84832 0.87063 0.87904 0.90197 0.95467 0.97253 0.99011 1.00592 1.01906 1.05699 1.06428 1.09045 1.12539 1.15443 1.18659 1.20683 1.22273 1.34585 1.62211 1.67998 1.72044 6.17357 22.34777 22.45737 22.51526 22.55792 22.56433 22.63845 41.48796 41.50539 41.51887 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 Br O O O C C C C C C H H H H H H H H H H H 0.021911 -0.238552 -0.268819 -0.222007 -0.388196 -0.288186 -0.258978 0.351044 -0.498468 -0.767733 0.229694 0.247999 0.225770 0.231468 0.183811 0.192436 0.236307 0.200881 0.203240 0.302521 0.303854 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O O O C C C C C C 0.021911 -0.238552 -0.268819 -0.222007 0.089497 0.169052 0.117270 0.351044 0.141961 -0.161358 0.00000 -9.96597884e-01 -6.05508894e-01 1.16829111e-01 1.27198900e+02 -5.40999717e+00 7.43662065e+01 -4.22930543e+00 1.88046992e+00 6.88637551e+01 -4.7117 0.0002 0.0003 0.0006 2.7234 10.6935 21.3333 35.8909 47.9535 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 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1.1028 1.0602 1.0577 1.1038 1.0556 1.0971 1.1077 1.1125 0.0016 0.0050 0.0041 0.0054 0.0119 0.0196 0.0601 0.0627 0.0355 0.1171 0.2800 0.2349 0.3563 0.5493 0.9836 1.1581 2.2069 0.6856 0.5505 0.7698 1.2993 0.8235 3.5954 2.7920 1.9851 1.5625 1.6115 0.9204 1.2437 1.1890 1.0527 1.4173 1.4320 1.1106 1.1374 1.1915 1.4304 1.5897 1.3413 1.4186 1.3727 1.3175 1.3470 1.3891 1.4241 15.2258 5.2352 5.2240 5.6752 5.8419 5.6825 5.7019 6.1648 5.9214 6.2341 6.2995 6.6400 0.4280 1.8380 5.1452 3.2534 0.5404 2.1546 1.7315 0.5695 4.7398 13.5616 1.0505 9.3703 12.3605 0.8393 23.8836 20.1618 0.5164 13.8216 0.0601 4.3377 7.2743 3.4358 105.4478 40.8975 3.0623 187.6721 25.9097 0.5099 6.1157 3.5738 0.7208 147.7687 95.2873 0.4207 15.9621 6.5976 1.3400 23.1315 18.3135 1.5151 9.6365 11.8554 13.7642 4.4513 7.7099 172.9369 55.4802 99.8666 64.3364 73.5624 3.5218 40.5310 3.8113 6.1782 30.1046 28.7976 0.3674 35 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.03 0.10 -0.07 -0.02 -0.16 0.14 0.01 0.13 -0.09 -0.06 -0.19 0.07 -0.01 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