Gaussian 09 GINC-KIMIK2097 CBGUSER 000153369 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.06209999999976 0 1 AuxInfo=1/0/N:19,17,18,12,15,20,14,9,6,16,13,8,7,11,10,1,5,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s4s6s9;s6;s2s7;s12;s13s14;s5s8;s9;s16;s17s18;s1s14;s12;s15;s17;s18;s19;s20;s20;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29252.inp" -scrdir="/scratch/" chk=000153369.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000153369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 14 14 15 16 17 17 18 18 19 20 20 20 13 28 10 11 16 29 7 11 12 10 13 9 10 16 11 17 14 21 15 15 20 22 18 19 23 19 24 25 26 27 1.9452 1.3635 0.9725 1.2242 1.2248 1.3635 0.9686 1.3964 1.4771 1.4001 1.4772 1.4001 1.3964 1.4773 1.4 1.4771 1.4001 1.3951 1.0873 1.395 1.3935 1.4917 1.0878 1.3952 1.3951 1.0866 1.3934 1.0869 1.0861 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 16 7 7 11 6 6 10 9 9 10 8 8 11 3 3 7 4 4 6 6 6 14 2 2 7 12 12 15 13 13 14 5 5 8 9 9 19 16 16 19 17 17 18 1 1 1 14 14 26 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 28 29 11 12 12 10 13 13 10 16 16 11 17 17 7 8 8 6 9 9 14 21 21 7 15 15 15 20 20 14 22 22 8 18 18 19 23 23 19 24 24 18 25 25 14 26 27 26 27 27 109.6901 110.8353 120.4767 119.9163 119.607 120.4832 119.9158 119.601 120.4736 119.9294 119.597 120.4824 119.9011 119.6165 120.4939 120.4696 119.0364 120.528 120.4244 119.0476 119.9784 120.5979 119.4238 123.0086 117.0111 119.9803 120.1039 119.953 119.9432 120.1053 120.2316 119.6632 123.0184 117.0093 119.9723 119.9887 121.3359 118.6754 120.1049 120.419 119.4761 120.1035 119.93 119.9664 109.5407 107.158 107.1625 112.2173 112.2059 108.3083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 28 28 29 29 11 11 12 12 7 7 12 12 7 7 11 11 6 6 13 13 6 6 10 10 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 6 6 21 21 2 2 7 7 12 12 20 20 12 12 12 15 15 15 5 5 8 8 9 9 23 23 16 16 24 24 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 13 13 16 16 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 7 15 8 18 10 13 10 13 4 9 4 9 14 21 14 21 3 8 3 8 2 15 2 15 11 17 11 17 3 7 3 7 5 18 5 18 4 6 4 6 19 23 19 23 15 20 15 20 14 22 14 22 13 22 13 22 1 26 27 1 26 27 19 24 19 24 18 25 18 25 17 25 17 25 -179.9812 -0.0026 -0.0555 179.9532 -0.0486 179.9863 179.9512 -0.0139 -179.8673 0.0653 0.1329 -179.9345 0.0019 179.9532 -179.9983 -0.047 179.977 0.0035 -0.0577 179.9687 179.9922 0.0143 0.0268 -179.9511 -0.0084 -179.9742 179.9668 0.001 -179.948 0.0256 0.0767 -179.9497 179.9963 -0.0127 -0.0283 179.9628 179.8965 -0.0362 -0.1376 179.9297 0.0089 179.9937 -179.9572 0.0276 0.0099 179.9844 -179.942 0.0325 -179.9818 0.0558 -0.0026 -179.965 -0.0095 179.9531 -179.9841 -0.0214 -89.9997 151.1117 28.8873 89.9749 -28.9137 -151.1382 -179.994 0.0 0.0144 -179.9916 -0.0072 179.9952 -179.9924 0.0101 -0.0045 179.9931 -179.9985 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9453 NPrTT= 48948 LenC2= 8494 LenP2D= 28212. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 1.28D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.01072 0.01300 0.01542 0.01611 0.01663 0.01770 0.01815 0.01905 0.01921 0.02117 0.02119 0.02120 0.02124 0.02129 0.02139 0.02158 0.02161 0.02161 0.02163 0.02168 0.02170 0.04358 0.06137 0.07324 0.10007 0.13425 0.15746 0.15912 0.15999 0.16000 0.16004 0.16013 0.16041 0.16641 0.21108 0.21927 0.22214 0.23191 0.23474 0.23641 0.23707 0.23931 0.24717 0.24973 0.25000 0.25034 0.25298 0.27530 0.28931 0.31730 0.32980 0.34062 0.34334 0.34373 0.34526 0.35110 0.35114 0.35170 0.35203 0.35277 0.35636 0.39328 0.40418 0.42168 0.42473 0.43958 0.44887 0.45644 0.45885 0.46042 0.46598 0.46785 0.47430 0.49913 0.52092 0.53064 0.62310 0.80351 0.82375 0.91976 RFO step: Lambda=-1.80236445D-06. 1 2 0.00059899 0.00000021 0.00000034 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.88762 2.62529 1.87533 2.45134 2.40430 2.58809 1.97026 2.71023 2.84284 2.66340 2.80049 2.70847 2.70151 2.78300 2.72084 2.81136 2.66291 2.67199 2.06879 2.67703 2.66879 2.83244 2.07624 2.68831 2.67948 2.06671 2.65488 2.06686 2.06922 2.07751 2.07606 1.93107 1.85734 2.12260 2.11851 2.04208 2.08795 2.04998 2.14525 2.13092 2.07445 2.07781 2.09390 2.10537 2.08392 2.12835 2.07902 2.07582 2.10326 2.12477 2.05516 2.10526 2.05861 2.11931 2.08411 2.09722 2.10184 2.07351 2.10558 2.10394 2.11719 2.08278 2.08308 2.12616 2.06507 2.09196 2.09140 2.06898 2.12280 2.09494 2.06128 2.12696 2.10824 2.09064 2.08430 1.94142 1.80465 1.81181 1.98242 1.97172 1.93707 3.11903 -0.02834 0.00056 -3.14068 0.00056 -3.14072 3.13888 -0.00240 3.13304 -0.00647 -0.00542 3.13825 -0.00448 3.13346 3.13399 -0.01125 -3.13677 0.00455 0.00449 -3.13738 -3.13634 0.01104 0.00558 -3.13022 -0.00240 3.14140 3.13740 -0.00199 3.13765 -0.00368 -0.00214 3.13971 -3.13882 0.00242 0.00104 -3.14091 -3.13217 0.00732 0.00725 -3.13645 0.00021 -3.14152 -3.13919 0.00227 0.00269 -3.12015 -3.13512 0.02522 3.13425 0.01031 -0.01318 -3.13711 0.00610 3.13003 3.12897 -0.03028 -1.67487 2.58091 0.35470 1.48580 -0.54162 -2.76782 3.14016 -0.00118 -0.00109 3.14075 0.00118 -3.14087 -3.14028 0.00086 -0.00072 3.14132 3.14061 -0.00053 -0.00006 0.00002 -0.00001 -0.00020 0.00011 0.00033 -0.00027 -0.00002 0.00007 0.00004 -0.00007 -0.00008 -0.00020 -0.00038 -0.00041 -0.00003 0.00003 -0.00006 -0.00001 -0.00009 -0.00002 0.00003 -0.00003 -0.00006 -0.00005 -0.00001 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00035 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00025 0.00015 -0.00041 -0.00013 -0.00005 0.00017 0.00040 -0.00034 -0.00006 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00008 0.00005 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00021 0.00021 0.00000 -0.00005 -0.00002 0.00007 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00001 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00006 -0.00011 -0.00017 -0.00011 0.00014 -0.00035 0.00001 -0.00001 -0.00002 0.00001 -0.00010 -0.00013 -0.00028 -0.00039 0.00000 -0.00001 -0.00003 -0.00003 -0.00002 0.00002 -0.00004 -0.00003 -0.00009 0.00001 -0.00001 0.00010 -0.00001 -0.00003 -0.00001 0.00000 -0.00014 0.00073 -0.00004 -0.00007 0.00011 -0.00005 0.00010 -0.00005 0.00014 0.00029 -0.00043 -0.00011 -0.00015 0.00026 0.00046 -0.00047 0.00002 -0.00001 -0.00003 0.00005 0.00000 0.00012 -0.00012 0.00014 -0.00010 -0.00005 0.00002 0.00004 -0.00006 -0.00001 0.00004 -0.00003 -0.00023 0.00031 -0.00008 -0.00004 0.00009 -0.00005 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00022 -0.00004 -0.00013 0.00013 0.00021 0.00000 0.00008 0.00011 0.00014 0.00015 0.00023 0.00020 0.00014 0.00011 0.00017 -0.00001 0.00026 0.00007 -0.00002 0.00002 -0.00011 -0.00007 0.00022 -0.00038 0.00025 -0.00035 -0.00009 -0.00012 -0.00012 -0.00016 -0.00012 -0.00008 -0.00008 -0.00004 -0.00025 0.00033 -0.00029 0.00029 0.00004 0.00003 0.00008 0.00007 -0.00023 -0.00005 -0.00027 -0.00009 0.00003 0.00001 0.00007 0.00005 -0.00006 -0.00008 -0.00010 -0.00012 0.00002 -0.00009 0.00005 -0.00006 0.00004 0.00015 0.00007 0.00018 0.00207 0.00218 0.00189 0.00204 0.00216 0.00186 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00027 0.00010 0.00011 -0.00011 0.00018 0.00023 -0.00020 -0.00008 0.00015 0.00011 -0.00005 -0.00006 -0.00010 0.00000 -0.00002 0.00000 0.00008 -0.00003 0.00001 -0.00005 -0.00006 0.00023 -0.00002 0.00000 -0.00010 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00011 0.00039 -0.00002 0.00004 -0.00002 0.00020 -0.00008 -0.00012 0.00031 -0.00016 -0.00014 -0.00008 0.00012 -0.00004 0.00016 0.00017 -0.00032 0.00009 0.00000 -0.00009 -0.00002 -0.00021 0.00023 -0.00043 0.00035 0.00008 -0.00003 -0.00009 0.00012 0.00001 -0.00016 0.00015 0.00002 -0.00012 0.00010 -0.00002 -0.00020 0.00023 0.00000 -0.00012 0.00012 -0.00004 0.00006 -0.00002 0.00052 0.00028 0.00043 -0.00042 -0.00047 -0.00017 0.00011 0.00013 -0.00018 -0.00029 -0.00009 -0.00012 -0.00002 -0.00005 0.00010 -0.00002 0.00003 -0.00009 -0.00007 -0.00003 0.00000 0.00004 0.00021 0.00015 0.00024 0.00018 0.00010 0.00008 0.00007 0.00005 -0.00002 -0.00004 0.00007 0.00004 -0.00015 -0.00010 -0.00024 -0.00018 -0.00017 -0.00005 -0.00009 0.00003 -0.00004 0.00008 -0.00002 0.00010 0.00000 -0.00001 -0.00003 -0.00003 0.00015 0.00026 0.00012 0.00023 -0.00001 0.00012 0.00000 0.00013 -0.00012 -0.00026 -0.00024 -0.00037 -0.00293 -0.00337 -0.00235 -0.00281 -0.00326 -0.00223 0.00014 0.00010 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00039 0.00004 0.00000 -0.00027 0.00007 0.00037 -0.00054 -0.00006 0.00014 0.00009 -0.00004 -0.00017 -0.00023 -0.00029 -0.00041 -0.00001 0.00007 -0.00006 -0.00002 -0.00007 -0.00004 0.00018 -0.00005 -0.00009 -0.00009 -0.00002 0.00006 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 0.00112 -0.00006 -0.00003 0.00009 0.00015 0.00002 -0.00017 0.00045 0.00013 -0.00057 -0.00019 -0.00003 0.00022 0.00061 -0.00031 -0.00031 0.00007 -0.00004 -0.00004 -0.00002 -0.00009 0.00011 -0.00029 0.00025 0.00004 -0.00001 -0.00005 0.00006 0.00000 -0.00012 0.00012 -0.00021 0.00019 0.00002 -0.00006 -0.00011 0.00018 -0.00004 -0.00009 0.00013 -0.00002 0.00003 0.00000 0.00030 0.00024 0.00030 -0.00029 -0.00027 -0.00018 0.00019 0.00024 -0.00004 -0.00014 0.00014 0.00008 0.00012 0.00006 0.00026 -0.00004 0.00028 -0.00002 -0.00009 -0.00001 -0.00010 -0.00003 0.00042 -0.00023 0.00049 -0.00017 0.00001 -0.00004 -0.00006 -0.00011 -0.00013 -0.00012 -0.00001 0.00001 -0.00040 0.00023 -0.00052 0.00011 -0.00012 -0.00003 0.00000 0.00009 -0.00028 0.00003 -0.00029 0.00002 0.00002 0.00000 0.00004 0.00002 0.00010 0.00018 0.00002 0.00010 0.00001 0.00003 0.00006 0.00008 -0.00008 -0.00011 -0.00017 -0.00019 -0.00086 -0.00119 -0.00046 -0.00077 -0.00110 -0.00037 0.00011 0.00008 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00002 3.88723 2.62533 1.87533 2.45107 2.40437 2.58845 1.96971 2.71016 2.84298 2.66349 2.80045 2.70831 2.70128 2.78272 2.72042 2.81135 2.66298 2.67193 2.06878 2.67696 2.66875 2.83262 2.07619 2.68821 2.67939 2.06669 2.65495 2.06682 2.06919 2.07750 2.07604 1.93104 1.85845 2.12254 2.11847 2.04217 2.08810 2.05000 2.14508 2.13137 2.07458 2.07723 2.09370 2.10533 2.08414 2.12896 2.07872 2.07551 2.10333 2.12473 2.05512 2.10524 2.05852 2.11942 2.08382 2.09747 2.10188 2.07350 2.10553 2.10400 2.11719 2.08266 2.08320 2.12595 2.06526 2.09198 2.09134 2.06887 2.12298 2.09491 2.06119 2.12708 2.10822 2.09067 2.08430 1.94173 1.80490 1.81211 1.98213 1.97145 1.93689 3.11922 -0.02810 0.00052 -3.14082 0.00070 -3.14065 3.13900 -0.00234 3.13331 -0.00651 -0.00514 3.13823 -0.00457 3.13345 3.13388 -0.01128 -3.13635 0.00431 0.00497 -3.13754 -3.13633 0.01100 0.00552 -3.13033 -0.00253 3.14128 3.13739 -0.00198 3.13725 -0.00345 -0.00267 3.13982 -3.13894 0.00240 0.00103 -3.14081 -3.13244 0.00735 0.00696 -3.13643 0.00023 -3.14152 -3.13916 0.00228 0.00279 -3.11997 -3.13510 0.02532 3.13426 0.01034 -0.01312 -3.13703 0.00602 3.12993 3.12880 -0.03048 -1.67573 2.57972 0.35425 1.48503 -0.54271 -2.76819 3.14027 -0.00110 -0.00107 3.14074 0.00115 -3.14088 -3.14028 0.00087 -0.00072 3.14131 3.14065 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000413 0.000098 0.002571 0.000599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188308e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 14 14 15 16 17 17 18 18 19 20 20 20 13 28 10 11 16 29 7 11 12 10 13 9 10 16 11 17 14 21 15 15 20 22 18 19 23 19 24 25 26 27 2.0572 1.3892 0.9924 1.2972 1.2723 1.3696 1.0426 1.4342 1.5044 1.4094 1.482 1.4333 1.4296 1.4727 1.4398 1.4877 1.4091 1.414 1.0948 1.4166 1.4123 1.4989 1.0987 1.4226 1.4179 1.0937 1.4049 1.0937 1.095 1.0994 1.0986 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 16 7 7 11 6 6 10 9 9 10 8 8 11 3 3 7 4 4 6 6 6 14 2 2 7 12 12 15 13 13 14 5 5 8 9 9 19 16 16 19 17 17 18 1 1 1 14 14 26 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 28 29 11 12 12 10 13 13 10 16 16 11 17 17 7 8 8 6 9 9 14 21 21 7 15 15 15 20 20 14 22 22 8 18 18 19 23 23 19 24 24 18 25 25 14 26 27 26 27 27 110.6419 106.4177 121.6158 121.3815 117.0025 119.6309 117.4553 122.9138 122.0929 118.8574 119.0496 119.9716 120.6285 119.3998 121.9453 119.1192 118.9355 120.5078 121.7403 117.7518 120.6226 117.9497 121.4274 119.4106 120.1617 120.4268 118.8036 120.6409 120.5467 121.3062 119.3346 119.3516 121.8197 118.3198 119.8604 119.8286 118.5438 121.6276 120.0315 118.1027 121.8658 120.7934 119.7848 119.4218 111.2354 103.3991 103.8092 113.5843 112.9712 110.9857 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 28 28 29 29 11 11 12 12 7 7 12 12 7 7 11 11 6 6 13 13 6 6 10 10 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 11 11 6 6 21 21 2 2 7 7 12 12 20 20 12 12 12 15 15 15 5 5 8 8 9 9 23 23 16 16 24 2 2 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 13 13 16 16 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 7 15 8 18 10 13 10 13 4 9 4 9 14 21 14 21 3 8 3 8 2 15 2 15 11 17 11 17 3 7 3 7 5 18 5 18 4 6 4 6 19 23 19 23 15 20 15 20 14 22 14 22 13 22 13 22 1 26 27 1 26 27 19 24 19 24 18 25 18 25 17 25 17 178.7071 -1.6236 0.0321 -179.9479 0.032 -179.9501 179.8447 -0.1373 179.5102 -0.3708 -0.3104 179.8086 -0.2567 179.5342 179.5643 -0.6447 -179.724 0.2605 0.257 -179.7585 -179.6989 0.6327 0.3197 -179.3487 -0.1374 179.9889 179.7598 -0.1139 179.7742 -0.2108 -0.1228 179.8922 -179.8409 0.1389 0.0595 -179.9607 -179.4601 0.4194 0.4152 -179.7054 0.012 -179.9956 -179.8625 0.1299 0.1544 -178.7717 -179.6292 1.4447 179.5792 0.5909 -0.7549 -179.7432 0.3496 179.3378 179.2768 -1.7351 -95.9628 147.875 20.3228 85.1299 -31.0323 -158.5844 179.9178 -0.0677 -0.0627 179.9518 0.0674 -179.9587 -179.9247 0.0491 -0.0415 179.9846 179.9435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.06209999999976 AuxInfo=1/0/N:19,17,18,12,15,20,14,9,6,16,13,8,7,11,10,1,5,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s4s6s9;s6;s2s7;s12;s13s14;s5s8;s9;s16;s17s18;s1s14;s12;s15;s17;s18;s19;s20;s20;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.723809 0.000000 7.338621 2.561823 0.000000 5.914826 6.003946 5.343955 0.000000 9.466397 5.120355 2.561443 6.003113 0.000000 4.773954 3.688136 3.602479 2.349464 5.161380 0.000000 5.265147 2.428892 2.348618 3.603207 4.351647 1.396435 0.000000 7.482682 4.351697 2.348463 3.602494 2.428905 2.903997 2.546211 0.000000 7.145275 5.161289 3.602328 2.348281 3.688233 2.546048 2.903864 1.396440 0.000000 6.669993 2.876039 1.224165 4.119791 2.876133 2.495008 1.477209 1.477350 2.495016 0.000000 5.853315 4.923389 4.119130 1.224827 4.923497 1.477091 2.494823 2.494915 1.477110 2.894965 0.000000 3.588965 4.155186 4.768106 2.795686 6.536875 1.400106 2.420855 4.303904 3.823891 3.777812 2.487078 0.000000 4.768879 1.363537 2.794725 4.768927 5.227242 2.420842 1.400099 3.824052 4.303765 2.487099 3.777636 2.792984 0.000000 2.819558 3.635912 4.999017 4.189552 7.144548 2.420461 2.793654 5.158844 4.966508 4.270821 3.768979 1.395105 2.416231 0.000000 3.587473 2.352274 4.188532 4.999960 6.584632 2.793647 2.420427 4.966637 5.158672 3.768992 4.270698 2.416267 1.395044 1.393501 0.000000 8.829325 5.227134 2.794279 4.767888 1.363505 4.303814 3.823917 1.400018 2.420942 2.487102 3.777735 5.703819 4.973153 6.524963 6.219526 0.000000 8.251717 6.536738 4.767767 2.793924 4.155074 3.823953 4.303763 2.420663 1.400094 3.777741 2.487205 4.973237 5.703760 6.219621 6.524943 2.792908 0.000000 9.740818 6.584681 4.188260 4.998459 2.352372 5.158804 4.966618 2.420408 2.793771 3.769133 4.270842 6.525042 6.219652 7.517361 7.387043 1.395218 2.416130 0.000000 9.484758 7.144483 4.998669 4.187801 3.635857 4.966616 5.158758 2.793537 2.420569 4.270846 3.769139 6.219669 6.524984 7.387076 7.517304 2.416253 1.395096 1.393357 0.000000 1.945204 4.849646 6.463733 5.136816 8.636016 3.786653 4.285319 6.614791 6.303033 5.762480 4.986051 2.499890 3.781555 1.491665 2.498394 7.993350 7.472862 8.939098 8.711537 0.000000 3.630193 5.242153 5.729575 2.507680 7.285460 2.166205 3.410174 4.935402 4.173742 4.658655 2.705837 1.087345 3.880273 2.149208 3.397255 6.318083 5.103375 6.962057 6.445807 2.696259 0.000000 3.632185 2.576717 4.856251 6.065853 7.358209 3.881415 3.408197 5.936181 6.219803 4.643526 5.358447 3.399560 2.158129 2.150690 1.087779 7.127071 7.595715 8.349630 8.553248 2.698838 4.290251 0.000000 8.300803 7.294436 5.734572 2.519809 5.240925 4.186135 4.945439 3.414188 2.173350 4.665345 2.718588 5.116918 6.328559 6.459035 6.974083 3.879299 1.086634 3.391240 2.140542 7.571762 5.013252 8.060936 0.000000 10.779473 7.359972 4.857954 6.062775 2.579717 6.219774 5.936830 3.408602 3.880636 4.644824 5.357676 7.595521 7.128280 8.553476 8.350392 2.159533 3.397330 1.086892 2.147827 9.990053 8.048195 9.278462 4.279646 0.000000 10.362408 8.230463 6.063962 4.850014 4.503388 5.932267 6.217112 3.879675 3.404747 5.356981 4.639225 7.122843 7.593189 8.345660 8.550026 3.400089 2.153613 2.152437 1.086138 9.622716 7.241799 9.597607 2.458463 2.470697 0.000000 2.497335 4.887149 6.807643 6.079553 9.118446 4.544271 4.806902 7.250926 7.079431 6.256618 5.835597 3.376566 4.038991 2.157879 2.666015 8.594859 8.304313 9.623116 9.494959 1.094133 3.690996 2.455710 8.468413 10.649484 10.439171 0.000000 2.497434 5.700575 7.082132 4.934037 9.093419 4.044586 4.806998 6.933066 6.427865 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0.54116 0.94671 0.92779 0.76832 0.16878 0.03348 0.23404 1.17439 0.81407 0.75813 0.51833 0.94672 0.93556 0.73805 0.06538 0.00706 0.23388 1.17430 0.81408 0.71508 0.93348 0.89707 0.97673 0.78381 0.14960 0.34372 0.13583 0.51218 0.19074 0.51718 0.24476 0.51426 0.19470 0.51337 0.21854 0.51896 0.23461 0.51328 0.19628 0.51193 0.18514 0.49318 0.14279 0.46894 0.13874 2.2727 0.9175 -1.7426 3.0072 -108.5818 -127.9015 -124.6437 19.0906 -9.2838 0.1823 11.7939 -7.5258 -4.2681 19.0906 -9.2838 0.1823 -196.0617 59.0333 -33.0433 -24.8152 8.7913 -56.9180 -48.5825 11.1218 -15.5503 7.2135 -7152.9330 -1871.4784 -316.3813 512.4824 -429.1521 317.5921 30.5835 -164.2415 32.9515 -1387.0429 -1278.1342 -370.6759 31.0575 -82.7922 31.2206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.06209999999976 AuxInfo=1/0/N:19,17,18,12,15,20,14,9,6,16,13,8,7,11,10,1,5,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s4s6s9;s6;s2s7;s12;s13s14;s5s8;s9;s16;s17s18;s1s14;s12;s15;s17;s18;s19;s20;s20;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.872855 0.000000 7.638048 2.659899 0.000000 6.125518 6.113221 5.524301 0.000000 9.699751 5.171946 2.512199 6.115749 0.000000 4.987056 3.724873 3.713429 2.413541 5.189467 0.000000 5.483899 2.437169 2.431711 3.713867 4.360623 1.434191 0.000000 7.697509 4.390405 2.389740 3.691614 2.455216 2.903877 2.544979 0.000000 7.374832 5.235092 3.700745 2.413197 3.737527 2.561377 2.950486 1.429576 0.000000 6.897183 2.920935 1.297196 4.227664 2.879656 2.520862 1.481956 1.472702 2.539615 0.000000 6.077536 5.001214 4.252049 1.272301 4.980555 1.504367 2.565558 2.526245 1.487705 2.955513 0.000000 3.798771 4.218956 4.907663 2.794738 6.579643 1.409410 2.479623 4.312323 3.829571 3.823843 2.484932 0.000000 4.901775 1.389241 2.948901 4.864366 5.307527 2.450838 1.433261 3.879535 4.382960 2.561002 3.851328 2.829767 0.000000 2.951698 3.729764 5.183143 4.208644 7.233687 2.452743 2.876501 5.207965 5.013085 4.357909 3.801321 1.413958 2.465851 0.000000 3.678633 2.431967 4.362543 5.047401 6.674915 2.812434 2.473378 5.016705 5.216638 3.849245 4.315335 2.432691 1.416625 1.412261 0.000000 9.083457 5.298475 2.805882 4.882353 1.369556 4.343607 3.857020 1.439806 2.470535 2.510197 3.837309 5.752126 5.069516 6.618205 6.315974 0.000000 8.490626 6.619133 4.855911 2.852511 4.211805 3.852603 4.359627 2.466177 1.409149 3.825852 2.501442 4.985175 5.791956 6.268968 6.589300 2.842805 0.000000 10.008988 6.679724 4.228031 5.103062 2.397495 5.208980 5.022118 2.477178 2.838117 3.814989 4.325737 6.575398 6.333773 7.613689 7.493628 1.422590 2.454361 0.000000 9.741603 7.232456 5.058239 4.269520 3.683573 5.007420 5.214598 2.842758 2.446201 4.315144 3.804494 6.251374 6.626222 7.459272 7.602232 2.449086 1.417921 1.404904 0.000000 2.057239 4.959865 6.657954 5.132680 8.731578 3.827152 4.375224 6.666994 6.345810 5.856552 5.012932 2.531031 3.837278 1.498862 2.528386 8.089478 7.514294 9.033838 8.778063 0.000000 3.903657 5.313220 5.841493 2.405695 7.282186 2.152044 3.453674 4.895388 4.111928 4.672655 2.632183 1.094759 3.923997 2.193633 3.437966 6.312040 5.039433 6.945976 6.404838 2.771712 0.000000 3.656371 2.664060 5.036884 6.119834 7.465093 3.911101 3.463902 5.999785 6.290956 4.734436 5.413869 3.428264 2.176924 2.173191 1.098699 7.238457 7.673141 8.472428 8.652663 2.733183 4.350677 0.000000 8.487721 7.345379 5.815636 2.509144 5.305430 4.176008 4.973820 3.446121 2.157445 4.694879 2.683091 5.077221 6.376132 6.450547 6.986786 3.936311 1.093654 3.452387 2.198399 7.549781 4.892460 8.085102 0.000000 11.044697 7.435433 4.857335 6.179692 2.598691 6.268160 5.979076 3.456380 3.931619 4.673481 5.419299 7.646911 7.229919 8.648012 8.450320 2.164688 3.455963 1.093733 2.189164 10.085049 8.037688 9.393810 4.373923 0.000000 10.626811 8.327279 6.128210 4.930192 4.559494 5.982648 6.283380 3.937739 3.436765 5.410098 4.679619 7.160677 7.702680 8.422051 8.641108 3.438550 2.179901 2.164283 1.094982 9.691080 7.203906 9.703020 2.535426 2.520337 0.000000 2.547363 5.037499 7.030674 6.075702 9.242093 4.592995 4.912704 7.322133 7.135391 6.374804 5.870051 3.412235 4.120787 2.184896 2.729699 8.713232 8.355344 9.737604 9.574505 1.099372 3.760895 2.536462 8.450644 10.763936 10.518302 0.000000 2.553053 5.840220 7.285493 4.874469 9.184604 4.079229 4.907475 6.974534 6.443842 6.356344 5.015999 2.684855 4.621875 2.176877 3.433805 8.411975 7.480050 9.226134 8.813865 1.098604 2.495429 3.769284 7.365221 10.302410 9.652602 1.811254 0.000000 5.686365 0.992383 3.615680 6.835444 6.120484 4.422005 3.272231 5.371137 6.157863 3.905794 5.796650 4.656601 1.971508 3.876473 2.468868 6.288996 7.554335 7.671893 8.210564 4.879335 5.738654 2.264926 8.237325 8.421463 9.304774 4.770443 5.850958 0.000000 9.041964 4.197329 1.563979 6.088340 1.042614 4.768192 3.722942 2.433641 3.853934 2.278445 4.865058 6.100137 4.478966 6.583033 5.880493 1.941622 4.637343 3.247282 4.390573 8.077448 6.914546 6.595149 5.708872 3.607797 5.360642 8.513086 8.620224 5.124468 0.000000 0.5876731 0.1274468 0.1088573 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9453 NPrTT= 48948 LenC2= 8477 LenP2D= 28018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 1.39D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -889.867081556990 -889.829206227999 0.037875328991 -890.085031900340 -0.255825672341 -890.126662854737 -0.041630954397 -890.172721420231 -0.046058565495 -890.176745315013 -0.004023894782 -890.177620000684 -0.000874685671 -890.177662607416 -0.000042606733 -890.177681988451 -0.000019381035 -890.177683770974 -0.000001782523 -890.177684005381 -0.000000234406 -890.177684027197 -0.000000021816 -890.177684028938 -0.000000001741 -890.177684029170 -0.000000000232 -890.177684029197 -0.000000000026 -890.177684029192 0.000000000005 -890.177684029 16 8.786698588143e+02 -4.943385487926e+03 1.739860534353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665542. IVT= 165557 IEndB= 165557 NGot= 2818572288 MDV= 2528230637 LenX= 2528230637 LenY= 2528182235 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.94146226e-01 3.60958656e-01 -6.85585802e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.014712900 -0.005539102 0.026013872 -0.023466357 0.014073179 0.001729066 -0.021298526 0.083533498 0.004678827 0.014329598 -0.067549726 -0.003702493 -0.036395663 -0.006243190 0.002036301 0.009088122 -0.006120672 -0.000380569 -0.022008718 0.013070713 0.001939271 0.021316450 0.009761116 -0.001023362 -0.000588347 -0.011563215 -0.000440848 0.010940199 -0.067961593 -0.003392124 -0.012493130 0.039606500 0.002310499 -0.003139133 -0.010121258 -0.001225608 0.016926242 0.003387883 -0.000233607 0.010227288 -0.002536692 -0.003758308 0.006769355 -0.006139516 -0.002078376 -0.010459695 0.012626468 0.001189136 0.003347323 -0.013677028 -0.000786147 -0.018201440 -0.006557024 0.000897161 -0.005778049 -0.000385316 0.000349389 -0.005141383 0.002372872 -0.022417664 -0.003117047 -0.005441246 0.000318916 0.005503961 0.004644375 0.000185982 0.006592944 -0.003637051 -0.000528291 -0.002758987 0.005763894 0.000405092 -0.004707061 -0.003209146 0.000180467 0.003418011 0.003429783 -0.000477597 -0.000208745 -0.004454091 -0.000248465 0.014310258 0.010328779 -0.000268368 0.032279633 0.018536807 -0.001272154 0.083533498 0.017689666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.202742548794 -890.202788530244 -0.000045981450 -890.202784650437 0.000003879807 -890.202789206190 -0.000004555753 -890.202789282050 -0.000000075860 -890.202789324573 -0.000000042523 -890.202789326839 -0.000000002266 -890.202789327022 -0.000000000183 -890.202789327044 -0.000000000022 -890.202789327066 -0.000000000022 -890.202789327 10 8.772135890318e+02 -4.895008685827e+03 1.716493373718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=295665542. IVT= 165557 IEndB= 165557 NGot= 2818572288 MDV= 2528230637 LenX= 2528230637 LenY= 2528182235 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.02814 -0.01250 -0.00145 -0.04876 -0.00010 0.01535 -0.02529 0.01674 -0.01209 0.01545 -0.02534 -0.05659 -0.00993 0.00257 -0.05013 0.00249 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21605 0.77029 1.27383 1.35902 1.00758 0.49184 0.55507 0.26128 0.02642 0.02897 0.02133 1.13235 0.85934 0.95654 0.89742 1.15113 1.00166 1.29221 0.33701 0.23789 0.50525 1.13250 0.85920 0.96544 0.89972 1.29933 1.06147 1.01326 0.43009 0.23364 0.39226 1.13255 0.85913 0.97672 0.87083 1.33547 1.06293 0.96161 0.41804 0.22073 0.35065 1.13231 0.85941 0.94935 0.89781 1.21655 1.00261 1.23372 0.38372 0.21722 0.49419 1.17436 0.81368 0.75151 0.50103 0.92629 0.90663 0.76798 -0.03693 -0.31903 0.22465 1.17428 0.81375 0.74461 0.50954 0.89793 0.91172 0.81464 -0.07407 -0.20392 0.23459 1.17422 0.81379 0.73935 0.50160 0.89806 0.91376 0.83211 -0.02756 -0.12846 0.26661 1.17433 0.81370 0.75165 0.48662 0.91546 0.91766 0.78031 -0.08339 -0.31780 0.22125 1.17453 0.81364 0.78171 0.37057 0.93482 0.85293 0.70726 0.08100 0.07358 0.17677 1.17455 0.81360 0.78324 0.40265 0.93557 0.86418 0.68931 0.33266 0.09265 0.18879 1.17434 0.81388 0.75022 0.61179 0.90986 0.96620 0.74657 0.17086 0.21687 0.20879 1.17445 0.81379 0.77398 0.34487 0.95996 0.77883 0.78767 -0.01496 -0.00606 0.18476 1.17441 0.81396 0.76026 0.36565 0.90508 0.91899 0.76032 -0.20089 -0.30982 0.21431 1.17431 0.81399 0.74397 0.59035 0.91107 0.92811 0.79689 0.13537 0.20221 0.26146 1.17446 0.81382 0.77529 0.34082 0.94755 0.80971 0.76678 0.01821 0.02962 0.18209 1.17436 0.81399 0.75241 0.57586 0.91066 0.96293 0.74284 0.06693 0.20448 0.21350 1.17437 0.81406 0.75449 0.55552 0.93859 0.91773 0.76193 0.16227 0.03333 0.23808 1.17443 0.81410 0.75834 0.53262 0.93752 0.92927 0.73174 0.06320 0.01414 0.23493 1.17442 0.81409 0.72110 0.91821 0.88036 0.97629 0.74648 0.14615 0.32031 0.16992 0.50707 0.19306 0.51138 0.25240 0.50978 0.19769 0.50963 0.22547 0.51447 0.24321 0.50968 0.20199 0.50936 0.19315 0.48233 0.15175 0.43565 0.17559 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br O O O O C C C C C C C C C C C C C C C H H H H H H H H H -0.011694 -0.370787 -0.286904 -0.188667 -0.386877 0.289848 0.176942 0.016538 0.340211 0.033188 -0.277189 -0.569381 0.202718 0.597718 -0.557741 0.141644 -0.417947 -0.350353 -0.190307 -0.867336 0.299868 0.236229 0.292539 0.264904 0.242319 0.288337 0.297491 0.365927 0.388763 0.00000 7.71572016e-01 2.59596649e-01 -7.35077528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9611 0.6598 -1.8684 2.7879 -110.7466 -128.7078 -126.0436 21.1066 -10.2334 0.3608 11.0860 -6.8751 -4.2109 21.1066 -10.2334 0.3608 -226.5796 53.7347 -33.9582 -20.7740 5.7379 -62.2416 -51.4539 10.0925 -15.2040 9.0430 -7579.9927 -1934.3443 -328.5966 542.6558 -474.6611 351.5557 23.8625 -183.1427 26.5747 -1453.2463 -1338.7166 -387.3699 35.1585 -87.9540 35.2158 0 -890.2027893 6.677E-9 1.122E-4 8.2421999,-5.1114962,-3.1307037,15.6922362,-7.6082988,0.2682641 C01 [X(C15H9Br1O4)] 0.771572 0.2595966 -0.7350775 @ -0.000010669 0.000011425 -0.000055839 -0.000054944 0.000025215 0.000009690 -0.000252909 -0.000263818 -0.000049618 0.000014925 -0.000114575 0.000002513 0.000534896 0.000369662 -0.000028998 0.000012302 0.000056707 -0.000000089 -0.000076526 -0.000058008 -0.000023020 0.000041105 -0.000017973 -0.000039554 -0.000036006 0.000050324 0.000006844 -0.000007368 0.000233116 0.000121021 -0.000068223 0.000173822 -0.000012746 0.000135838 0.000025201 -0.000013044 0.000111973 -0.000111884 -0.000024498 -0.000088665 0.000022782 -0.000022248 -0.000046851 -0.000008706 0.000019390 0.000117967 -0.000394646 -0.000031616 -0.000159187 0.000000537 0.000016431 0.000035826 0.000001396 0.000000451 0.000067054 -0.000045928 -0.000006678 0.000085562 -0.000042069 0.000088463 -0.000026064 0.000007943 0.000006394 -0.000043904 0.000001316 0.000009714 0.000037956 0.000018711 -0.000000486 0.000032505 0.000024482 -0.000000793 0.000015004 0.000011347 -0.000000375 -0.000029855 -0.000006377 -0.000011737 -0.000018554 0.000022051 0.000001594 -0.000003881 -0.000011371 -0.000006724 -0.000319307 0.000019319 0.000045560 324.06209999999976 AuxInfo=1/0/N:19,17,18,12,15,20,14,9,6,16,13,8,7,11,10,1,5,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s4s6s9;s6;s2s7;s12;s13s14;s5s8;s9;s16;s17s18;s1s14;s12;s15;s17;s18;s19;s20;s20;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000153369 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H9BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.06209999999976 0 1 AuxInfo=1/0/N:19,17,18,12,15,20,14,9,6,16,13,8,7,11,10,1,5,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s4s6s9;s6;s2s7;s12;s13s14;s5s8;s9;s16;s17s18;s1s14;s12;s15;s17;s18;s19;s20;s20;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12624.inp" -scrdir="/scratch/" chk=000153369-Freq.chk nprocshared=12 mem=21GB #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 000153369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000540 0.000112 0.045622 0.014322 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.964894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.0990128290 219 511 219 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.06209999999976 AuxInfo=1/0/N:19,17,18,12,15,20,14,9,6,16,13,8,7,11,10,1,5,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s4s6s9;s6;s2s7;s12;s13s14;s5s8;s9;s16;s17s18;s1s14;s12;s15;s17;s18;s19;s20;s20;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.872855 0.000000 7.638049 2.659899 0.000000 6.125518 6.113221 5.524301 0.000000 9.699751 5.171945 2.512198 6.115748 0.000000 4.987056 3.724873 3.713430 2.413541 5.189467 0.000000 5.483899 2.437168 2.431711 3.713868 4.360622 1.434192 0.000000 7.697508 4.390405 2.389740 3.691613 2.455215 2.903877 2.544979 0.000000 7.374832 5.235091 3.700746 2.413196 3.737527 2.561377 2.950486 1.429576 0.000000 6.897184 2.920935 1.297196 4.227664 2.879656 2.520863 1.481956 1.472702 2.539615 0.000000 6.077536 5.001214 4.252050 1.272300 4.980555 1.504367 2.565558 2.526245 1.487705 2.955514 0.000000 3.798771 4.218956 4.907664 2.794738 6.579642 1.409410 2.479623 4.312322 3.829570 3.823843 2.484931 0.000000 4.901775 1.389241 2.948902 4.864365 5.307526 2.450839 1.433261 3.879534 4.382960 2.561002 3.851328 2.829767 0.000000 2.951698 3.729764 5.183143 4.208643 7.233686 2.452743 2.876501 5.207964 5.013085 4.357910 3.801320 1.413958 2.465851 0.000000 3.678633 2.431967 4.362543 5.047400 6.674914 2.812433 2.473377 5.016704 5.216638 3.849245 4.315335 2.432690 1.416625 1.412261 0.000000 9.083457 5.298475 2.805882 4.882353 1.369556 4.343608 3.857020 1.439807 2.470535 2.510197 3.837310 5.752126 5.069516 6.618204 6.315974 0.000000 8.490626 6.619132 4.855911 2.852510 4.211805 3.852603 4.359627 2.466177 1.409149 3.825852 2.501442 4.985174 5.791956 6.268967 6.589300 2.842805 0.000000 10.008988 6.679723 4.228030 5.103061 2.397494 5.208980 5.022118 2.477178 2.838117 3.814988 4.325737 6.575398 6.333773 7.613689 7.493627 1.422589 2.454361 0.000000 9.741603 7.232455 5.058239 4.269519 3.683573 5.007419 5.214598 2.842758 2.446200 4.315143 3.804494 6.251374 6.626222 7.459271 7.602231 2.449085 1.417921 1.404904 0.000000 2.057239 4.959864 6.657955 5.132680 8.731577 3.827152 4.375223 6.666994 6.345809 5.856552 5.012931 2.531031 3.837278 1.498862 2.528386 8.089478 7.514293 9.033837 8.778063 0.000000 3.903657 5.313221 5.841494 2.405695 7.282186 2.152045 3.453675 4.895389 4.111929 4.672656 2.632183 1.094759 3.923998 2.193632 3.437966 6.312040 5.039433 6.945976 6.404838 2.771712 0.000000 3.656371 2.664060 5.036885 6.119834 7.465093 3.911101 3.463902 5.999785 6.290956 4.734436 5.413869 3.428263 2.176924 2.173192 1.098700 7.238458 7.673141 8.472427 8.652662 2.733183 4.350677 0.000000 8.487721 7.345378 5.815636 2.509143 5.305429 4.176008 4.973820 3.446120 2.157444 4.694878 2.683091 5.077221 6.376132 6.450547 6.986785 3.936311 1.093654 3.452387 2.198399 7.549781 4.892460 8.085102 0.000000 11.044698 7.435433 4.857335 6.179691 2.598691 6.268160 5.979076 3.456380 3.931619 4.673480 5.419299 7.646911 7.229919 8.648012 8.450320 2.164687 3.455963 1.093734 2.189164 10.085049 8.037689 9.393810 4.373923 0.000000 10.626811 8.327279 6.128210 4.930192 4.559494 5.982649 6.283381 3.937740 3.436765 5.410098 4.679619 7.160677 7.702681 8.422051 8.641108 3.438551 2.179902 2.164283 1.094983 9.691080 7.203907 9.703021 2.535426 2.520337 0.000000 2.547362 5.037498 7.030674 6.075702 9.242092 4.592994 4.912703 7.322132 7.135391 6.374804 5.870051 3.412235 4.120786 2.184896 2.729698 8.713231 8.355343 9.737603 9.574504 1.099371 3.760894 2.536462 8.450643 10.763936 10.518302 0.000000 2.553053 5.840220 7.285493 4.874470 9.184604 4.079229 4.907475 6.974534 6.443842 6.356344 5.015999 2.684855 4.621875 2.176877 3.433804 8.411975 7.480050 9.226134 8.813865 1.098604 2.495429 3.769284 7.365221 10.302410 9.652603 1.811254 0.000000 5.686365 0.992384 3.615680 6.835443 6.120483 4.422005 3.272230 5.371137 6.157863 3.905794 5.796650 4.656601 1.971508 3.876473 2.468869 6.288996 7.554335 7.671892 8.210564 4.879335 5.738655 2.264926 8.237325 8.421463 9.304774 4.770442 5.850958 0.000000 9.041964 4.197328 1.563978 6.088339 1.042614 4.768192 3.722942 2.433641 3.853934 2.278445 4.865059 6.100136 4.478965 6.583032 5.880493 1.941622 4.637343 3.247282 4.390573 8.077447 6.914546 6.595148 5.708871 3.607797 5.360643 8.513085 8.620223 5.124468 0.000000 C15H9BrO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.06209999999976 AuxInfo=1/0/N:19,17,18,12,15,20,14,9,6,16,13,8,7,11,10,1,5,2,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:29BrOO1O1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s4s6s9;s6;s2s7;s12;s13s14;s5s8;s9;s16;s17s18;s1s14;s12;s15;s17;s18;s19;s20;s20;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5876732 0.1274468 0.1088573 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= 9453 NPrTT= 48948 LenC2= 8477 LenP2D= 28018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 219 RedAO= T EigKep= 1.39D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 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= 212 212 212 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -889.906401667837 -889.792376935911 0.114024731927 -890.092359930285 -0.299982994375 -890.138256157880 -0.045896227594 -890.192505354125 -0.054249196245 -890.200437842673 -0.007932488548 -890.202617729962 -0.002179887289 -890.202738331654 -0.000120601692 -890.202765445602 -0.000027113947 -890.202768136403 -0.000002690801 -890.202768614414 -0.000000478011 -890.202768698278 -0.000000083864 -890.202768705194 -0.000000006916 -890.202768706044 -0.000000000850 -890.202768706143 -0.000000000099 -890.202768706147 -0.000000000005 -890.202768706 16 8.772139157584e+02 -4.895009637687e+03 1.716493940394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=295666774. IVT= 166789 IEndB= 166789 NGot= 2818572288 MDV= 2528229405 LenX= 2528229405 LenY= 2528181003 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571775 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=295508936. 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= 24090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 89 vectors produced by pass 0 Test12= 1.15D-14 1.11D-09 XBig12= 1.50D+03 2.84D+01. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.15D-14 1.11D-09 XBig12= 2.57D+02 1.75D+00. 87 vectors produced by pass 2 Test12= 1.15D-14 1.11D-09 XBig12= 1.31D+00 1.13D-01. 87 vectors produced by pass 3 Test12= 1.15D-14 1.11D-09 XBig12= 9.56D-04 2.49D-03. 78 vectors produced by pass 4 Test12= 1.15D-14 1.11D-09 XBig12= 2.40D-07 3.31D-05. 20 vectors produced by pass 5 Test12= 1.15D-14 1.11D-09 XBig12= 2.88D-11 3.95D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.11D-09 XBig12= 8.06D-15 9.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 450 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.822 -14.423 213.607 -13.433 -3.156 95.375 702.430 10.508 565.589 -48.975 -23.775 165.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1950.200S Fri Sep 1 11:14:45 2017 -18.82449 -18.78909 -18.77859 -18.77052 -10.01492 -10.01316 -10.00817 -9.99477 -9.97670 -9.96325 -9.95759 -9.95393 -9.94898 -9.94372 -9.94273 -9.93633 -9.93629 -9.92996 -9.92717 -1.00942 -0.99001 -0.96452 -0.95645 -0.82729 -0.80664 -0.77419 -0.74334 -0.71848 -0.71306 -0.70033 -0.65927 -0.63127 -0.61767 -0.58691 -0.57502 -0.55064 -0.52688 -0.51192 -0.48600 -0.47663 -0.46737 -0.45110 -0.44094 -0.42930 -0.42011 -0.41347 -0.40336 -0.39949 -0.39289 -0.38570 -0.37858 -0.37314 -0.36805 -0.35922 -0.35301 -0.34961 -0.34065 -0.33329 -0.31629 -0.31302 -0.30459 -0.26747 -0.25737 -0.25424 -0.25137 -0.23492 -0.23179 -0.22103 -0.21786 -0.15120 -0.10694 -0.08882 -0.05742 -0.04595 -0.00669 -0.00111 0.00486 0.03311 0.03748 0.04891 0.07274 0.07923 0.08406 0.10277 0.10749 0.12027 0.12821 0.13015 0.13147 0.13556 0.14616 0.16021 0.17292 0.18218 0.18413 0.19199 0.19509 0.20494 0.21429 0.22182 0.23349 0.23412 0.24084 0.24608 0.25203 0.26579 0.27038 0.27717 0.27974 0.28458 0.29380 0.30038 0.30955 0.32061 0.32662 0.32869 0.33646 0.34277 0.34985 0.35363 0.35998 0.36373 0.36656 0.37041 0.37332 0.37621 0.38074 0.39098 0.39334 0.39931 0.40381 0.41928 0.42902 0.44132 0.44723 0.45971 0.46703 0.46944 0.47943 0.48333 0.49581 0.50305 0.50537 0.51734 0.52431 0.53715 0.55536 0.56323 0.57442 0.58354 0.60126 0.62933 0.63387 0.65343 0.66343 0.68179 0.70008 0.70590 0.72967 0.74610 0.75335 0.76124 0.80462 0.80979 0.81529 0.82836 0.84530 0.87957 0.88448 0.90051 0.91918 0.92673 0.94746 0.97229 0.97718 0.99664 1.00044 1.02116 1.04408 1.05020 1.07617 1.09180 1.10579 1.12111 1.15301 1.15908 1.16688 1.17061 1.20695 1.22535 1.24801 1.28048 1.30462 1.39222 1.43988 1.63750 1.70112 1.72012 1.75907 6.23064 22.21233 22.41957 22.47944 22.52211 22.54620 22.57468 22.58847 22.60151 22.63048 22.68128 22.69255 22.69983 22.71383 22.76621 22.77183 41.48995 41.52003 41.53749 41.55356 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br O O O O C C C C C C C C C C C C C C C H H H H H H H H H -0.011713 -0.370739 -0.286828 -0.188727 -0.386868 0.289950 0.177095 0.016608 0.340248 0.032969 -0.277047 -0.569528 0.202636 0.597729 -0.557804 0.141641 -0.418088 -0.350367 -0.190292 -0.867326 0.299889 0.236252 0.292588 0.264894 0.242312 0.288336 0.297492 0.365924 0.388763 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O O O C C C C C C C C C C C C C C C -0.011713 -0.004815 -0.286828 -0.188727 0.001895 0.289950 0.177095 0.016608 0.340248 0.032969 -0.277047 -0.269639 0.202636 0.597729 -0.321552 0.141641 -0.125500 -0.085473 0.052020 -0.281498 0.00000 -6.70898003e-01 3.55555703e-01 7.91565847e-01 3.53821977e+02 -1.44230351e+01 2.13607424e+02 -1.34328450e+01 -3.15586398e+00 9.53751885e+01 -8.0164 -0.0005 -0.0004 0.0005 2.9435 4.4340 23.2182 32.3779 50.4474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2063 32.2866 50.4472 75.5831 120.0158 157.1146 171.6615 192.3150 209.0595 237.7355 256.8244 301.2865 308.0984 347.1928 363.6776 417.3523 427.1394 433.1416 439.5631 454.5003 474.9653 488.7356 511.6480 534.4674 555.5220 565.1888 586.1416 635.2361 661.0363 673.1126 718.7022 724.3826 758.6011 797.9334 805.4311 858.7718 867.4592 874.5111 896.8703 929.8063 949.6543 955.1032 973.8752 998.6938 1001.3662 1041.9662 1069.4235 1112.1802 1115.4799 1167.3308 1180.1489 1188.0101 1215.7658 1228.2495 1255.3715 1284.3949 1296.6549 1330.7412 1349.0189 1402.9207 1408.5765 1423.0924 1441.1507 1448.3313 1461.1427 1479.2238 1536.0771 1550.6432 1574.3329 1587.9536 1607.7934 1628.2890 2681.0987 3068.5590 3111.7591 3146.4981 3152.6180 3155.5126 3169.1956 3180.0080 3534.5547 9.0604 10.6022 7.0490 13.2535 9.8359 8.8144 4.4571 6.0811 4.8321 5.1764 3.7953 6.3089 5.5783 6.4686 6.8989 8.7784 1.9258 3.6061 2.8622 6.6583 6.1073 4.8819 5.5126 8.1861 6.5201 4.8861 5.3677 5.9960 5.6301 3.3109 3.0305 6.5247 6.0346 8.6083 1.7469 2.5652 2.0198 2.0583 2.8632 1.4034 4.6216 1.9389 1.0651 1.3741 4.9306 3.0045 2.0971 1.1854 2.5567 1.5099 1.4134 1.4089 1.1360 1.8968 1.8412 2.6974 4.3697 5.6369 4.1343 6.5740 5.2653 4.6298 3.1115 3.5228 1.1367 3.9612 4.0207 7.2585 4.0769 6.3808 6.1925 6.3130 1.0710 1.0577 1.0917 1.0879 1.1085 1.0948 1.0926 1.0984 1.0658 0.0029 0.0065 0.0106 0.0446 0.0835 0.1282 0.0774 0.1325 0.1244 0.1724 0.1475 0.3374 0.3120 0.4594 0.5376 0.9009 0.2070 0.3986 0.3258 0.8104 0.8118 0.6870 0.8503 1.3777 1.1855 0.9196 1.0865 1.4256 1.4495 0.8838 0.9223 2.0172 2.0461 3.2292 0.6677 1.1146 0.8955 0.9274 1.3569 0.7148 2.4557 1.0421 0.5952 0.8075 2.9130 1.9219 1.4131 0.8639 1.8744 1.2122 1.1598 1.1716 0.9893 1.6859 1.7096 2.6218 4.3286 5.8813 4.4329 7.6233 6.1550 5.5244 3.8075 4.3538 1.4298 5.1068 5.5895 10.2830 5.9535 9.4798 9.4314 9.8616 4.5359 5.8677 6.2284 6.3457 6.4912 6.4231 6.4656 6.5442 7.8449 0.8565 0.4778 5.5411 0.9521 0.4688 1.0825 1.9630 0.6828 0.7408 0.6504 1.9232 5.9036 8.9236 3.7158 5.3134 28.8183 61.4188 23.7318 38.8264 12.6983 10.2945 13.5748 25.5758 1.5967 12.1869 2.8537 15.7842 1.5440 8.4975 30.8747 2.8235 6.9985 8.6281 21.5582 66.3812 0.7626 21.5452 8.6157 24.8776 2.8374 19.8393 15.9193 127.0410 1.9671 29.3983 13.8088 41.6064 8.7170 100.6834 40.1592 50.8769 46.3924 41.7024 45.4648 57.0489 501.7220 15.3584 359.8535 54.4255 10.5574 12.9705 70.4406 17.6423 207.3640 10.6575 41.5987 49.3794 170.5287 45.9776 57.6181 27.4478 41.5962 195.0309 13.0439 9.8226 9.9666 3.9110 1.9873 0.4373 13.5228 42.9768 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.12 0.17 0.05 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