Gaussian 09 GINC-KIMIK2067 CBGUSER 000264813 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.00979999999987 0 1 AuxInfo=1/0/N:13,12,4,5,6,7,8,9,10,11,1,3,2/CRV:10.3,12.1/rA:32BrOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2s3s9;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8739.inp" -scrdir="/scratch/" chk=000264813.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 10 11 12 11 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 13 28 29 30 31 32 1.9726 1.3779 1.4622 1.2077 1.5347 1.5343 1.108 1.1078 1.5331 1.1075 1.1075 1.5365 1.1074 1.1075 1.5325 1.1084 1.1108 1.5204 1.1099 1.1098 1.5034 1.1122 1.1117 1.1032 1.1032 1.5146 1.1052 1.1046 1.0963 1.1006 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 2 2 3 2 2 2 13 13 28 12 12 12 30 30 31 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 3 9 9 13 28 29 28 29 29 30 31 32 31 32 32 118.2904 111.3286 109.8783 109.9153 109.9329 109.9361 105.6974 111.0996 109.8976 109.8468 110.0112 109.9861 105.8677 111.0899 109.8525 109.8387 109.9918 109.9868 105.9533 111.243 110.2148 110.3634 109.8174 109.5731 105.4695 110.6232 109.9454 109.9489 110.4015 110.4075 105.3915 110.9181 110.7554 110.9994 108.409 110.3123 105.2738 110.7115 106.373 106.371 112.2394 112.2462 108.5612 122.0327 108.1965 129.7704 109.9279 100.8657 108.483 113.2897 112.61 110.9458 111.4722 111.1146 111.5978 107.409 107.8 107.231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 2 2 2 28 28 28 29 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 3 9 13 28 29 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 2 3 2 3 2 3 30 31 32 30 31 32 30 31 32 2.0751 -177.7126 77.2255 -162.918 -46.3043 -179.8754 58.1364 -57.9535 -57.8462 -179.8344 64.0757 58.066 -63.9222 179.9879 -179.8966 -57.9701 58.1926 58.1059 -179.9676 -63.8049 -57.85 64.0765 -179.7608 -179.6172 -57.5607 58.5339 -57.6951 64.3614 -179.544 58.542 -179.4014 -63.3068 -179.9938 -57.7989 57.8013 58.1609 -179.6441 -64.044 -58.1693 64.0257 179.6259 -175.3828 -54.9587 61.6071 62.3304 -177.2454 -60.6796 -53.0758 67.3483 -176.0858 -179.9119 61.3903 -61.2123 58.1606 -60.5371 176.8603 -57.976 -176.6738 60.7236 -148.3921 31.8421 89.8009 -89.9649 -24.9863 155.2479 171.6306 -68.5981 51.0319 59.6457 179.4171 -60.9529 -67.2866 52.4848 172.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6670 NPrTT= 32446 LenC2= 5704 LenP2D= 18347. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 1.60D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00210 0.00239 0.00292 0.00320 0.00369 0.00465 0.00496 0.00669 0.01979 0.03451 0.03486 0.03502 0.03611 0.03709 0.03976 0.04559 0.04652 0.04779 0.04787 0.04805 0.04824 0.05018 0.05109 0.05250 0.05454 0.05601 0.05649 0.05798 0.08088 0.08252 0.08270 0.08344 0.08382 0.09424 0.11702 0.12011 0.12106 0.12142 0.12186 0.12233 0.13203 0.13692 0.14231 0.15093 0.15964 0.15998 0.16026 0.16348 0.19469 0.21704 0.21811 0.21902 0.21903 0.21975 0.22205 0.23019 0.24030 0.25249 0.26856 0.28781 0.28989 0.29030 0.29107 0.30063 0.30654 0.30976 0.31755 0.32247 0.32470 0.32569 0.32620 0.32643 0.32757 0.32832 0.32841 0.32860 0.32872 0.32873 0.32975 0.33048 0.33245 0.33331 0.33416 0.33555 0.34005 0.34165 0.35445 0.45943 0.87290 RFO step: Lambda=-2.56149904D-09. 1 2 0.00087595 0.00000075 0.00000038 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.85404 2.64628 2.82813 2.36731 2.91996 2.92171 2.09642 2.09664 2.91795 2.09815 2.09849 2.93160 2.09710 2.09725 2.91212 2.09261 2.09087 2.88943 2.09083 2.09095 2.87366 2.09597 2.09089 2.08133 2.08119 2.89377 2.08207 2.08684 2.09000 2.08417 2.08578 2.03394 1.97256 1.90792 1.90812 1.90809 1.90773 1.85577 1.96824 1.90683 1.90598 1.91271 1.91114 1.85552 1.96023 1.90705 1.90747 1.91406 1.91301 1.85925 1.95896 1.91617 1.92020 1.90886 1.90687 1.84954 1.93915 1.91394 1.91463 1.91416 1.91381 1.86675 1.97352 1.92724 1.94563 1.87686 1.89122 1.84346 1.94541 1.82152 1.82191 1.96946 1.96919 1.92524 2.15034 1.92476 2.20808 1.93389 1.80771 1.89418 1.95634 1.94200 1.92454 1.91551 1.93299 1.93603 1.88712 1.88853 1.90243 0.03266 -3.10617 1.48773 -2.69461 -0.64945 3.13551 1.00398 -1.01877 -1.01836 3.13331 1.11055 1.00651 -1.12502 3.13541 3.13480 -1.02037 1.00782 1.00557 3.13359 -1.12141 -1.01917 1.10885 3.13704 3.14023 -1.01600 1.01297 -1.01474 1.11221 3.14119 1.01424 3.14119 -1.11302 3.13829 -1.02596 1.01934 1.01427 3.13321 -1.10468 -1.02107 1.09786 -3.14003 -3.10515 -1.00137 1.04213 1.04692 -3.13249 -1.08898 -0.97031 1.13347 -3.10621 3.13997 1.09692 -1.09986 1.02116 -1.02189 3.06452 -1.02378 -3.06683 1.01958 -2.95400 0.19047 1.19697 -1.94175 -0.78801 2.35645 3.06201 -1.13887 0.97604 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-0.00049 -0.00050 -0.00047 -0.00048 -0.00020 -0.00015 -0.00018 -0.00018 -0.00013 -0.00017 -0.00016 -0.00011 -0.00015 -0.00005 -0.00009 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00003 0.00006 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00010 -0.00011 0.00012 -0.00006 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00004 -0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00005 0.00001 0.00007 0.00001 -0.00004 0.00002 -0.00002 -0.00003 -0.00012 -0.00022 0.00048 0.00047 0.00047 -0.00003 0.00001 0.00002 0.00000 0.00003 0.00004 -0.00001 0.00003 0.00004 0.00027 0.00025 0.00026 0.00024 0.00022 0.00023 0.00023 0.00021 0.00022 0.00017 0.00014 0.00013 0.00013 0.00010 0.00009 0.00014 0.00012 0.00010 -0.00004 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00086 -0.00065 -0.00069 -0.00088 -0.00067 -0.00070 -0.00086 -0.00065 -0.00069 -0.00009 -0.00012 -0.00007 -0.00010 -0.00013 -0.00008 -0.00011 -0.00014 -0.00009 -0.00168 -0.00179 -0.00188 -0.00199 -0.00189 -0.00199 -0.00044 -0.00037 -0.00044 -0.00042 -0.00035 -0.00041 -0.00047 -0.00040 -0.00047 3.85399 2.64619 2.82818 2.36733 2.91996 2.92171 2.09642 2.09664 2.91795 2.09816 2.09849 2.93161 2.09711 2.09725 2.91212 2.09259 2.09087 2.88944 2.09084 2.09095 2.87371 2.09594 2.09091 2.08134 2.08120 2.89376 2.08206 2.08684 2.09000 2.08417 2.08579 2.03395 1.97255 1.90794 1.90809 1.90810 1.90774 1.85577 1.96825 1.90681 1.90598 1.91270 1.91117 1.85552 1.96024 1.90704 1.90748 1.91405 1.91301 1.85926 1.95894 1.91621 1.92018 1.90883 1.90693 1.84952 1.93914 1.91394 1.91461 1.91418 1.91382 1.86675 1.97350 1.92734 1.94551 1.87698 1.89117 1.84344 1.94543 1.82154 1.82191 1.96944 1.96919 1.92521 2.15038 1.92476 2.20805 1.93383 1.80771 1.89416 1.95635 1.94205 1.92454 1.91558 1.93300 1.93599 1.88714 1.88851 1.90240 0.03254 -3.10639 1.48821 -2.69414 -0.64898 3.13548 1.00399 -1.01875 -1.01836 3.13334 1.11060 1.00650 -1.12499 3.13545 3.13507 -1.02012 1.00807 1.00581 3.13381 -1.12118 -1.01894 1.10906 3.13725 3.14040 -1.01586 1.01310 -1.01461 1.11232 3.14127 1.01438 3.14131 -1.11292 3.13825 -1.02598 1.01930 1.01424 3.13320 -1.10471 -1.02109 1.09786 -3.14005 -3.10601 -1.00203 1.04144 1.04604 -3.13316 -1.08969 -0.97117 1.13282 -3.10690 3.13988 1.09680 -1.09993 1.02106 -1.02202 3.06444 -1.02389 -3.06697 1.01949 -2.95569 0.18868 1.19508 -1.94374 -0.78990 2.35446 3.06157 -1.13924 0.97561 1.05166 3.13404 -1.03430 -1.11256 0.96982 3.08467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.004310 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069844e-08 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 10 11 12 11 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 13 28 29 30 31 32 2.0395 1.4004 1.4966 1.2527 1.5452 1.5461 1.1094 1.1095 1.5441 1.1103 1.1105 1.5513 1.1097 1.1098 1.541 1.1074 1.1064 1.529 1.1064 1.1065 1.5207 1.1091 1.1064 1.1014 1.1013 1.5313 1.1018 1.1043 1.106 1.1029 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 1 1 1 8 8 26 2 2 3 2 2 2 13 13 28 12 12 12 30 30 31 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 3 9 9 13 28 29 28 29 29 30 31 32 31 32 32 116.536 113.0192 109.3159 109.3272 109.3257 109.3051 106.3277 112.772 109.2535 109.2044 109.5902 109.5003 106.3132 112.313 109.2657 109.2901 109.6678 109.6076 106.5274 112.2403 109.7882 110.0192 109.3696 109.2554 105.971 111.105 109.6609 109.7001 109.6732 109.653 106.9571 113.0742 110.4228 111.4761 107.5362 108.3592 105.6227 111.4636 104.3655 104.3877 112.8418 112.826 110.3081 123.2056 110.2808 126.5135 110.8037 103.5739 108.5286 112.0898 111.2683 110.268 109.7507 110.7524 110.9265 108.1239 108.2048 109.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 12 12 11 11 11 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 2 2 2 28 28 28 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 11 11 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 9 13 28 29 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 26 27 1 26 27 1 26 27 2 3 2 3 2 3 30 31 32 30 31 32 30 31 1.8714 -177.9705 85.2406 -154.3895 -37.2108 179.6514 57.5241 -58.3711 -58.3475 179.5252 63.63 57.6686 -64.4588 179.646 179.6108 -58.4628 57.7437 57.6152 179.5416 -64.2519 -58.394 63.5325 179.7389 179.922 -58.2125 58.039 -58.1404 63.7252 179.9767 58.1115 179.9771 -63.7714 179.8107 -58.7831 58.4036 58.1134 179.5195 -63.2937 -58.5032 62.903 -179.9103 -177.9119 -57.3745 59.7097 59.9842 -179.4784 -62.3942 -55.5944 64.943 -177.9729 179.9069 62.8488 -63.0171 58.508 -58.5501 175.584 -58.6585 -175.7166 58.4175 -169.2518 10.9129 68.5811 -111.2543 -45.1498 135.0149 175.4401 -65.2523 55.9231 60.2795 179.5871 -59.2375 -63.7178 55.5899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:13,12,4,5,6,7,8,9,10,11,1,3,2/CRV:10.3,12.1/rA:32BrOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2s3s9;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.502260 0.000000 10.647135 2.263307 0.000000 5.412502 6.107503 5.337412 0.000000 6.767265 4.822389 4.416638 1.534691 0.000000 4.288622 7.342308 6.767753 1.534317 2.534224 0.000000 7.940234 3.620629 2.936574 2.529793 1.533143 3.895058 0.000000 2.885166 8.622471 7.820769 2.532083 3.898151 1.536473 5.061864 0.000000 9.270848 2.335106 2.458044 3.892892 2.530141 5.064353 1.532485 6.388087 0.000000 1.972627 9.848671 9.195628 3.877359 5.047763 2.513541 6.369354 1.520378 7.577881 0.000000 10.438600 1.377907 1.207728 5.029501 3.860559 6.355192 2.500797 7.561216 1.503424 8.851353 0.000000 12.791662 1.462217 2.724604 7.392398 6.191171 8.699784 4.874373 9.918724 3.718369 11.198887 2.438543 0.000000 13.495610 2.437550 3.156413 8.097030 6.858121 9.374003 5.584948 10.620036 4.367432 11.877008 3.108100 1.514569 0.000000 5.495678 6.354257 5.205406 1.107970 2.176975 2.177347 2.759225 2.763689 4.187518 4.174009 5.130867 7.540898 8.112067 0.000000 5.492488 6.191071 5.433337 1.107756 2.177289 2.177226 2.761471 2.761605 4.185197 4.172700 5.168809 7.406765 8.274756 1.766031 0.000000 6.965453 4.875612 4.948516 2.176851 1.107474 2.766765 2.176947 4.193921 2.760860 5.169115 4.179410 6.300529 7.097565 3.094626 2.540649 0.000000 6.965605 5.084260 4.700027 2.176241 1.107529 2.764539 2.176666 4.193217 2.767241 5.167557 4.135415 6.460790 6.910065 2.540512 3.094363 1.767440 0.000000 4.594630 7.377236 7.126271 2.175916 2.764620 1.107437 4.190196 2.179594 5.182992 2.747882 6.553626 8.777971 9.550369 3.094403 2.540962 2.534347 3.086980 0.000000 4.595691 7.516769 6.954774 2.175768 2.766196 1.107474 4.189832 2.179558 5.186850 2.747886 6.525219 8.893249 9.411391 2.539024 3.094148 3.092494 2.533599 1.768363 0.000000 7.994576 3.762950 3.103845 2.761942 2.180255 4.192117 1.108415 5.180470 2.174590 6.554452 2.770862 4.897406 5.839782 3.079478 2.529546 2.548667 3.097728 4.395286 4.734120 0.000000 8.006696 4.018628 2.684659 2.772975 2.183941 4.199395 1.110795 5.191589 2.173231 6.563167 2.694796 5.091661 5.599463 2.538013 3.097550 3.101356 2.544756 4.741448 4.396441 1.766139 0.000000 3.040915 8.797340 7.728810 2.762782 4.192448 2.180825 5.178649 1.109873 6.570686 2.172517 7.627153 10.027837 10.629745 2.529845 3.082622 4.735848 4.394076 3.099043 2.545827 5.353966 5.067841 0.000000 3.039263 8.678594 7.883183 2.762834 4.191412 2.180830 5.178901 1.109819 6.567642 2.172552 7.651398 9.925876 10.752775 3.085977 2.527742 4.392367 4.734313 2.546027 3.099014 5.057239 5.369355 1.765607 0.000000 9.415889 2.835189 2.979331 4.190626 2.752781 5.175591 2.189375 6.571967 1.112151 7.650903 2.133827 4.160773 4.465531 4.405928 4.731015 3.055081 2.524781 5.341590 5.058047 3.104241 2.573467 6.710976 6.926878 0.000000 9.459905 2.388956 3.285176 4.225260 2.809043 5.233513 2.192140 6.615258 1.111714 7.708281 2.157912 3.840746 4.692395 4.763551 4.408074 2.579578 3.151409 5.113560 5.425692 2.534810 3.105453 6.970596 6.730894 1.767540 0.000000 2.517003 10.041484 9.388187 4.223161 5.228735 2.801839 6.610342 2.190508 7.722283 1.103229 9.033197 11.410377 11.967212 4.414982 4.759361 5.414429 5.111242 3.132901 2.577722 6.966225 6.742206 2.546514 3.106557 7.635740 7.904561 0.000000 2.516961 9.934707 9.516639 4.222373 5.226471 2.800503 6.609464 2.190577 7.718220 1.103209 9.052787 11.318313 12.076904 4.759946 4.414672 5.110461 5.409049 2.576224 3.130832 6.736688 6.974180 3.106654 2.547849 7.827277 7.689248 1.791376 0.000000 13.353374 1.992194 3.734722 7.993951 6.744342 9.234270 5.531664 10.491266 4.307420 11.722227 3.250698 1.105207 2.199788 8.265222 7.955590 6.682659 7.051537 9.189377 9.460905 5.479032 5.912433 10.697506 10.458494 4.770242 4.150069 11.963914 11.746179 0.000000 12.706590 2.093376 2.525061 7.371212 6.339647 8.771340 4.903856 9.871365 4.034163 11.227216 2.625226 1.104573 2.190971 7.447596 7.262602 6.529775 6.738136 8.909996 9.062808 4.738550 5.013937 9.925898 9.786735 4.653876 4.264950 11.513372 11.390863 1.820545 0.000000 14.530360 3.396152 4.037679 9.133441 7.925160 10.437794 6.614736 11.659142 5.436001 12.938093 4.123592 2.170537 1.096254 9.124311 9.266114 8.158123 7.999601 10.615641 10.493659 6.796505 6.594843 11.650036 11.759830 5.561764 5.724469 13.043337 13.141665 2.561324 2.599069 0.000000 13.061203 2.778340 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21182 0.76977 1.09943 1.21486 1.35039 0.32130 0.42717 0.54620 0.02967 0.02384 0.02782 1.13236 0.85930 0.94978 0.87989 1.00594 1.22537 1.20906 0.16670 0.42881 0.40004 1.13244 0.85923 0.97302 0.83092 1.28638 1.05417 1.07586 0.42254 0.27317 0.30284 1.17429 0.81421 0.72416 0.61557 0.86070 0.88276 0.91846 0.04384 0.14008 0.20774 1.17428 0.81421 0.72388 0.61385 0.86622 0.88244 0.91475 0.04571 0.14055 0.19795 1.17429 0.81422 0.72461 0.61484 0.86047 0.88435 0.91743 0.05255 0.14118 0.19848 1.17427 0.81425 0.72291 0.61771 0.85258 0.88410 0.92927 0.04906 0.12506 0.22088 1.17429 0.81421 0.72596 0.60438 0.84459 0.88949 0.93127 0.01025 0.13295 0.18728 1.17422 0.81416 0.72440 0.64969 0.86293 0.89654 0.93538 0.07915 0.15706 0.22600 1.17442 0.81412 0.72512 0.82486 0.77809 0.86673 0.95889 0.08916 0.17040 0.32016 1.17458 0.81388 0.80659 0.22933 0.87643 0.81423 0.77899 0.04063 0.11579 0.11376 1.17441 0.81421 0.75230 0.58866 0.70859 0.93518 0.94642 0.05479 0.14946 0.13766 1.17420 0.81439 0.72806 0.66875 0.91778 0.92235 0.89517 0.20024 0.20427 0.16147 0.51394 0.28194 0.51416 0.28357 0.51503 0.28755 0.51471 0.28911 0.51437 0.28535 0.51434 0.28503 0.51329 0.27684 0.51009 0.26139 0.51073 0.26042 0.51079 0.26082 0.50552 0.25945 0.50598 0.24657 0.51114 0.20988 0.51116 0.21003 0.51548 0.26569 0.51173 0.26367 0.51107 0.26681 0.50906 0.23406 0.51088 0.26138 2.7964 -2.2367 -1.2556 3.7946 -108.5817 -91.2025 -91.1696 4.4329 -1.0561 -3.4480 -11.5971 5.7821 5.8150 4.4329 -1.0561 -3.4480 566.9353 -3.5179 -14.6098 62.5569 -42.6468 -33.5892 67.0320 -2.8506 -5.2027 -10.9420 -13259.1886 -318.4258 -247.2367 377.3012 163.0618 155.4832 -37.3029 135.2412 -25.8758 -2023.6852 -2039.2517 -93.5559 -43.1407 36.0618 55.9139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:13,12,4,5,6,7,8,9,10,11,1,3,2/CRV:10.3,12.1/rA:32BrOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2s3s9;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.819189 0.000000 10.776447 2.334893 0.000000 5.530964 6.299722 5.353545 0.000000 6.906475 4.954986 4.433998 1.545178 0.000000 4.384294 7.531536 6.821635 1.546101 2.578060 0.000000 8.101189 3.769196 2.908184 2.572718 1.544112 3.956296 0.000000 2.963016 8.856736 7.876643 2.572616 3.958288 1.551337 5.145279 0.000000 9.442833 2.397852 2.479670 3.944241 2.561312 5.139364 1.541030 6.481963 0.000000 2.039472 10.071134 9.273924 3.923196 5.118292 2.540235 6.459402 1.529022 7.679599 0.000000 10.654598 1.400352 1.252725 5.126504 3.924626 6.468170 2.554233 7.699019 1.520678 8.993435 0.000000 13.111934 1.496582 2.770583 7.582612 6.327887 8.895088 5.011738 10.154707 3.792648 11.429348 2.464413 0.000000 13.691058 2.492508 3.344618 8.204902 6.971313 9.506815 5.680856 10.752055 4.503161 12.022195 3.229409 1.531318 0.000000 5.604374 6.512429 5.276206 1.109377 2.179980 2.180916 2.803186 2.794168 4.235468 4.212769 5.243000 7.696580 8.151304 0.000000 5.610595 6.455557 5.362604 1.109494 2.180213 2.180737 2.798061 2.800084 4.233017 4.214496 5.255511 7.661560 8.427008 1.775880 0.000000 7.100961 5.047418 4.913635 2.179853 1.110293 2.802052 2.183274 4.248263 2.793184 5.233162 4.223914 6.478596 7.289922 3.095139 2.537728 0.000000 7.100175 5.114272 4.809598 2.179348 1.110471 2.808013 2.182246 4.247755 2.791619 5.237826 4.200794 6.513118 6.962167 2.531222 3.095059 1.777228 0.000000 4.686542 7.591959 7.139284 2.180409 2.809647 1.109740 4.245300 2.190210 5.259111 2.771209 6.652384 9.001136 9.742295 3.095532 2.531834 2.575884 3.139584 0.000000 4.686226 7.635108 7.072303 2.180781 2.804405 1.109815 4.245652 2.189488 5.255750 2.773414 6.638422 9.026396 9.499804 2.537364 3.095745 3.120695 2.576532 1.778744 0.000000 8.161060 4.021330 2.925902 2.808431 2.183638 4.249380 1.107361 5.268314 2.175537 6.644952 2.803184 5.127674 5.994768 3.134758 2.576892 2.542603 3.099281 4.439598 4.784174 0.000000 8.162477 4.103229 2.746607 2.810312 2.185917 4.255631 1.106441 5.270092 2.173379 6.650868 2.767018 5.169325 5.592115 2.584993 3.126345 3.101212 2.544619 4.789149 4.452664 1.767684 0.000000 3.103658 9.011148 7.829628 2.808875 4.248761 2.187650 5.268758 1.106421 6.665064 2.168212 7.780366 10.242783 10.712978 2.573747 3.136143 4.784141 4.437204 3.103511 2.541253 5.456447 5.158713 0.000000 3.104793 8.973321 7.887421 2.806510 4.251482 2.188201 5.266523 1.106483 6.666585 2.168000 7.790422 10.218791 10.926794 3.122217 2.577475 4.448213 4.786208 2.545340 3.103452 5.154328 5.449128 1.778366 0.000000 9.595293 2.702981 3.108953 4.243479 2.798903 5.266400 2.190392 6.672558 1.109142 7.767884 2.135196 4.088381 4.487112 4.441412 4.778014 3.118328 2.569789 5.446145 5.146169 3.100313 2.551354 6.799673 7.028864 0.000000 9.630974 2.535058 3.232353 4.273071 2.832324 5.300488 2.201704 6.706758 1.106450 7.802991 2.143971 3.990741 4.938129 4.805661 4.464295 2.609412 3.156027 5.185246 5.476033 2.550759 3.105087 7.059339 6.835733 1.765052 0.000000 2.546986 10.235575 9.534799 4.283576 5.319694 2.847848 6.719111 2.204187 7.843836 1.101394 9.198807 11.616346 12.100023 4.466632 4.811954 5.497931 5.205698 3.179234 2.629432 7.071749 6.850577 2.537063 3.106191 7.775454 8.012247 0.000000 2.547272 10.202345 9.583254 4.282209 5.322531 2.848930 6.717682 2.203936 7.845765 1.101320 9.207881 11.595333 12.293314 4.808908 4.461987 5.204228 5.511876 2.628455 3.185301 6.837624 7.075593 3.106066 2.535686 7.980712 7.813458 1.807749 0.000000 13.799454 2.056132 3.760215 8.286567 6.965472 9.530979 5.748777 10.842535 4.429950 12.064391 3.287056 1.101782 2.197230 8.508784 8.340081 6.961334 7.156912 9.526355 9.669343 5.822150 6.051902 11.015458 10.888785 4.715191 4.373579 12.261175 12.146210 0.000000 13.034495 2.123589 2.450581 7.553961 6.448184 8.954251 5.014714 10.108104 4.050146 11.454790 2.587049 1.104308 2.188890 7.629645 7.493936 6.641988 6.786660 9.091277 9.200227 4.922000 5.112651 10.169218 10.068446 4.566936 4.306136 11.728309 11.639901 1.810078 0.000000 14.705062 3.446886 4.151534 9.222062 8.025093 10.557457 6.687912 11.772105 5.553623 13.069496 4.205697 2.170890 1.105980 9.142866 9.391675 8.339021 8.050184 10.796820 10.576455 6.917513 6.566517 11.712393 11.909771 5.587964 5.952894 13.167182 13.346361 2.540013 2.551440 0.000000 13.124749 2.798792 2.877618 7.720151 6.604911 9.061088 5.277559 10.225226 4.312710 11.532342 3.044963 2.181321 1.102896 7.533626 7.972177 7.080544 6.574600 9.412721 9.039889 5.638401 4.990155 10.087426 10.420705 4.269690 4.972216 11.595060 11.891240 3.109764 2.513560 1.788422 0.000000 13.842661 2.727829 4.026683 8.398401 7.070543 9.589630 5.942536 10.910429 4.634693 12.095445 3.629057 2.184161 1.103746 8.379755 8.738113 7.345554 6.909650 9.795257 9.470748 6.410684 5.907552 10.896209 11.178166 4.381120 5.002289 12.087791 12.347357 2.550189 3.106637 1.790025 1.796475 0.000000 3.8038091 0.0805765 0.0798034 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= 163 163 163 163 163 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6670 NPrTT= 32446 LenC2= 5643 LenP2D= 18151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 1.65D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -555.232715097173 -555.257976195205 -0.025261098032 -555.480615082031 -0.222638886827 -554.688653627340 0.791961454691 -555.486848464614 -0.798194837274 -555.577665898733 -0.090817434119 -555.578715014122 -0.001049115389 -555.578806546569 -0.000091532447 -555.578818913321 -0.000012366752 -555.578819024519 -0.000000111198 -555.578819047680 -0.000000023161 -555.578819049641 -0.000000001962 -555.578819049776 -0.000000000135 -555.578819049785 -0.000000000010 -555.578819050 14 5.443910545963e+02 -2.764144463507e+03 9.267094053745e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746535. IVT= 106325 IEndB= 106325 NGot= 402653184 MDV= 299363065 LenX= 299363065 LenY= 299334063 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.10016946e+00 -8.79988135e-01 -4.94001975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016063344 0.008564309 0.002436118 -0.002185649 -0.014330900 -0.015817395 0.002699719 0.050620230 0.048021505 -0.000218731 -0.003826998 -0.000685544 0.000695025 0.005098037 0.000593324 -0.001281283 0.001932121 0.000388137 -0.000763512 -0.000931342 0.004515495 0.000459180 0.004444494 0.001200044 -0.007677529 -0.002899142 -0.001825047 0.007428910 -0.010236867 -0.002646853 -0.004853514 -0.043524698 -0.038860667 0.004327217 0.001636522 -0.008979320 0.003987869 -0.000356682 0.009938667 0.000049673 -0.000965924 0.001214304 -0.000078832 -0.000071100 -0.001671279 -0.000293091 0.000350373 -0.001828674 0.000178161 -0.000425393 0.001904080 0.000370339 0.000381891 -0.001759596 0.000429488 -0.000502606 0.001704190 -0.000169983 -0.000962390 -0.001059490 -0.000140926 -0.001951035 -0.001742295 -0.000803194 -0.002472746 -0.000676701 -0.000875106 -0.002416646 -0.000503815 -0.000562295 0.002619392 0.000948620 0.002543541 0.003285926 0.004308479 -0.000205591 0.001229831 0.000635304 -0.000148446 0.001410402 0.000004048 0.005370921 0.004133725 0.003212986 0.003143753 0.000653919 0.000487811 0.005746113 0.002181437 -0.001187302 -0.001183968 0.002024116 0.000740631 0.000075083 -0.004692256 -0.003009764 0.050620230 0.010144852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.587725334838 -555.587760303022 -0.000034968184 -555.587760350506 -0.000000047484 -555.587760366620 -0.000000016115 -555.587760424273 -0.000000057652 -555.587760427966 -0.000000003693 -555.587760428075 -0.000000000109 -555.587760428102 -0.000000000026 -555.587760428 8 5.438761090882e+02 -2.741491268346e+03 9.157112496284e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746535. IVT= 106325 IEndB= 106325 NGot= 402653184 MDV= 299363065 LenX= 299363065 LenY= 299334063 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802018 -18.759434 -10.027155 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0.11062 0.10124 -0.10763 0.25829 -0.16750 -0.32573 0.15462 -0.07046 -0.19210 -0.02421 -0.18541 0.31281 0.01152 -0.20743 0.02555 -0.02609 -0.01028 -0.07449 -0.00956 -0.13966 -0.11716 -0.00317 0.03995 -0.13933 0.10432 0.26575 -0.27527 -0.06956 -0.17912 -0.47287 -1.27887 -0.24691 -0.23336 -0.21123 -0.07370 0.11746 0.13824 -0.02760 -0.67605 0.68017 -1.08156 0.30999 -0.06295 -0.98217 1.32355 0.41187 0.06936 0.75199 0.13962 0.15600 -0.17638 -0.21942 0.12461 0.16897 0.38852 0.18044 0.07811 -0.00395 -0.12055 0.18777 0.00896 0.00438 -0.10429 0.06098 -0.00649 -0.00559 -0.12709 -0.00323 -0.00293 -0.00336 -0.00143 -0.00416 -0.01026 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21322 0.76835 1.08620 1.23162 1.33441 0.33093 0.45733 0.54418 0.02917 0.02500 0.02925 1.13242 0.85926 0.95211 0.89836 0.97813 1.20140 1.23069 0.16010 0.40897 0.44503 1.13253 0.85916 0.97604 0.85648 1.30444 1.04303 1.02990 0.44360 0.24895 0.34819 1.17431 0.81422 0.72386 0.62179 0.85286 0.88290 0.91678 0.04361 0.14367 0.20308 1.17430 0.81422 0.72301 0.62225 0.85927 0.88205 0.91207 0.04678 0.14427 0.18792 1.17431 0.81423 0.72422 0.62304 0.85111 0.88388 0.91500 0.05290 0.14583 0.18971 1.17428 0.81426 0.72333 0.61839 0.84488 0.88714 0.92901 0.04800 0.12236 0.21452 1.17430 0.81422 0.72648 0.60937 0.83707 0.89131 0.93259 0.00974 0.13374 0.18466 1.17424 0.81416 0.72514 0.64929 0.85285 0.90068 0.93297 0.07797 0.16530 0.22147 1.17449 0.81411 0.72909 0.81957 0.76155 0.86098 0.94937 0.10330 0.18553 0.29669 1.17469 0.81392 0.80657 0.26020 0.86337 0.82199 0.73402 0.04510 0.09099 0.14920 1.17445 0.81421 0.75087 0.60405 0.70235 0.93893 0.93186 0.06384 0.15792 0.12426 1.17423 0.81441 0.72805 0.67357 0.91500 0.92679 0.87594 0.20030 0.21540 0.14053 0.51321 0.28624 0.51320 0.28693 0.51367 0.29433 0.51352 0.29563 0.51321 0.28945 0.51319 0.28952 0.51253 0.27487 0.51174 0.26589 0.51160 0.26084 0.51161 0.26105 0.50626 0.25112 0.50740 0.24585 0.51140 0.21076 0.51143 0.21073 0.51613 0.26129 0.51042 0.25651 0.50709 0.27562 0.50852 0.24218 0.50874 0.26496 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.049663 -0.266479 -0.242331 -0.377082 -0.366148 -0.374235 -0.376166 -0.313484 -0.514055 -0.694686 0.239942 -0.262740 -0.664234 0.200550 0.199861 0.191998 0.190850 0.197343 0.197296 0.212596 0.222371 0.227552 0.227340 0.242620 0.246746 0.277840 0.277843 0.222581 0.233072 0.217300 0.249307 0.226295 0.00000 1.25306979e+00 -9.86937042e-01 -4.31626433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1850 -2.5085 -1.0971 4.2001 -108.5816 -93.5300 -89.7020 3.6377 2.3422 -2.8917 -11.3104 3.7412 7.5692 3.6377 2.3422 -2.8917 618.0812 -4.2550 -16.5795 57.9519 -44.3933 -42.0051 74.6113 -0.3004 -5.0395 -7.4697 -13774.7392 -333.5719 -267.4284 359.0786 390.3793 134.9454 -44.1376 259.4042 -28.7229 -2125.4308 -2110.3274 -97.9886 -37.5805 76.9897 55.2013 0 -555.5877604 9.898E-9 6.026E-6 -8.4090178,2.7814799,5.6275379,2.7045625,1.7413398,-2.1499415 C01 [X(C10H19Br1O2)] 1.2530698 -0.986937 -0.4316264 @ 0.000005490 -0.000003501 -0.000002218 -0.000025790 0.000004936 0.000010342 -0.000001274 0.000008850 0.000011809 -0.000000461 -0.000001128 0.000001371 0.000001784 0.000002469 -0.000003236 0.000000065 0.000003829 -0.000002956 -0.000002076 0.000002696 0.000004158 0.000002051 -0.000002279 -0.000001336 -0.000001227 -0.000008484 -0.000002674 -0.000009963 0.000010879 -0.000001582 0.000026062 -0.000015127 -0.000014266 0.000010279 0.000003280 0.000003979 0.000000474 0.000001332 -0.000002365 0.000000514 -0.000002706 0.000002488 0.000001387 0.000002220 0.000003955 -0.000000086 0.000005146 -0.000003517 -0.000001864 -0.000002812 -0.000003886 -0.000000818 0.000005052 -0.000003656 -0.000000912 -0.000002335 -0.000004273 0.000003057 0.000002603 0.000006002 -0.000001389 -0.000003591 0.000001685 0.000001027 -0.000001699 0.000001565 0.000001352 0.000002998 0.000002907 -0.000002625 -0.000000010 -0.000005018 -0.000001735 0.000005671 -0.000001823 0.000000155 -0.000003950 -0.000007010 0.000000284 0.000003738 -0.000005189 -0.000000892 0.000006099 0.000002255 -0.000002518 0.000000142 0.000006024 0.000003292 -0.000009223 0.000005647 -0.000000562 -0.000008001 0.000002533 -0.000003081 -0.000007094 -0.000001714 232.00979999999987 AuxInfo=1/0/N:13,12,4,5,6,7,8,9,10,11,1,3,2/CRV:10.3,12.1/rA:32BrOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2s3s9;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000264813 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H19BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.00979999999987 0 1 AuxInfo=1/0/N:13,12,4,5,6,7,8,9,10,11,1,3,2/CRV:10.3,12.1/rA:32BrOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2s3s9;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18550.inp" -scrdir="/scratch/" chk=000264813-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 000264813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000044 0.093416 0.030190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.595969e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 726.3161477699 169 383 169 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:13,12,4,5,6,7,8,9,10,11,1,3,2/CRV:10.3,12.1/rA:32BrOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2s3s9;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.819189 0.000000 10.776446 2.334894 0.000000 5.530964 6.299722 5.353545 0.000000 6.906474 4.954986 4.433998 1.545178 0.000000 4.384295 7.531536 6.821635 1.546100 2.578059 0.000000 8.101189 3.769196 2.908184 2.572718 1.544112 3.956296 0.000000 2.963016 8.856736 7.876643 2.572616 3.958288 1.551338 5.145280 0.000000 9.442833 2.397852 2.479671 3.944241 2.561312 5.139364 1.541030 6.481963 0.000000 2.039472 10.071134 9.273924 3.923196 5.118292 2.540235 6.459403 1.529022 7.679599 0.000000 10.654598 1.400353 1.252725 5.126504 3.924626 6.468169 2.554232 7.699019 1.520678 8.993435 0.000000 13.111934 1.496582 2.770583 7.582612 6.327886 8.895087 5.011737 10.154707 3.792648 11.429348 2.464413 0.000000 13.691057 2.492508 3.344617 8.204902 6.971312 9.506815 5.680856 10.752055 4.503161 12.022195 3.229409 1.531318 0.000000 5.604374 6.512430 5.276206 1.109377 2.179981 2.180916 2.803187 2.794168 4.235468 4.212769 5.243000 7.696580 8.151304 0.000000 5.610596 6.455556 5.362603 1.109494 2.180213 2.180737 2.798061 2.800085 4.233017 4.214497 5.255510 7.661559 8.427007 1.775880 0.000000 7.100961 5.047418 4.913635 2.179853 1.110293 2.802051 2.183274 4.248263 2.793184 5.233162 4.223914 6.478596 7.289922 3.095140 2.537727 0.000000 7.100175 5.114271 4.809597 2.179349 1.110472 2.808013 2.182245 4.247756 2.791619 5.237826 4.200793 6.513117 6.962166 2.531223 3.095059 1.777229 0.000000 4.686542 7.591958 7.139284 2.180408 2.809646 1.109739 4.245300 2.190210 5.259110 2.771209 6.652384 9.001136 9.742294 3.095532 2.531834 2.575883 3.139585 0.000000 4.686226 7.635107 7.072302 2.180780 2.804404 1.109816 4.245651 2.189489 5.255749 2.773415 6.638422 9.026395 9.499803 2.537364 3.095745 3.120695 2.576532 1.778744 0.000000 8.161059 4.021330 2.925902 2.808431 2.183638 4.249379 1.107360 5.268314 2.175537 6.644952 2.803184 5.127674 5.994767 3.134757 2.576892 2.542602 3.099280 4.439597 4.784173 0.000000 8.162478 4.103229 2.746607 2.810312 2.185918 4.255631 1.106442 5.270093 2.173379 6.650868 2.767017 5.169324 5.592115 2.584993 3.126344 3.101213 2.544619 4.789149 4.452664 1.767683 0.000000 3.103658 9.011148 7.829628 2.808875 4.248761 2.187650 5.268758 1.106420 6.665064 2.168212 7.780366 10.242783 10.712977 2.573747 3.136143 4.784141 4.437204 3.103511 2.541253 5.456447 5.158713 0.000000 3.104794 8.973321 7.887420 2.806509 4.251481 2.188201 5.266522 1.106483 6.666584 2.168000 7.790422 10.218790 10.926793 3.122217 2.577475 4.448212 4.786208 2.545339 3.103452 5.154327 5.449128 1.778366 0.000000 9.595294 2.702980 3.108953 4.243480 2.798904 5.266400 2.190392 6.672559 1.109142 7.767885 2.135196 4.088380 4.487111 4.441413 4.778015 3.118329 2.569789 5.446145 5.146169 3.100313 2.551355 6.799673 7.028864 0.000000 9.630975 2.535058 3.232353 4.273072 2.832324 5.300488 2.201704 6.706759 1.106449 7.802992 2.143970 3.990740 4.938127 4.805661 4.464296 2.609413 3.156026 5.185247 5.476033 2.550760 3.105087 7.059339 6.835732 1.765052 0.000000 2.546986 10.235576 9.534799 4.283576 5.319694 2.847849 6.719111 2.204187 7.843836 1.101394 9.198808 11.616346 12.100023 4.466633 4.811955 5.497931 5.205699 3.179234 2.629433 7.071749 6.850577 2.537063 3.106191 7.775455 8.012248 0.000000 2.547272 10.202345 9.583253 4.282209 5.322530 2.848930 6.717682 2.203935 7.845764 1.101321 9.207881 11.595332 12.293314 4.808908 4.461987 5.204227 5.511876 2.628455 3.185301 6.837623 7.075593 3.106066 2.535686 7.980712 7.813458 1.807749 0.000000 13.799454 2.056132 3.760215 8.286567 6.965472 9.530979 5.748777 10.842535 4.429950 12.064392 3.287056 1.101782 2.197230 8.508784 8.340080 6.961334 7.156911 9.526354 9.669342 5.822150 6.051902 11.015459 10.888784 4.715191 4.373578 12.261176 12.146210 0.000000 13.034495 2.123589 2.450581 7.553962 6.448184 8.954251 5.014715 10.108105 4.050147 11.454790 2.587049 1.104309 2.188890 7.629645 7.493936 6.641989 6.786660 9.091277 9.200227 4.922001 5.112651 10.169218 10.068446 4.566935 4.306136 11.728310 11.639901 1.810078 0.000000 14.705062 3.446886 4.151534 9.222063 8.025093 10.557456 6.687912 11.772106 5.553623 13.069497 4.205698 2.170890 1.105980 9.142866 9.391675 8.339022 8.050184 10.796820 10.576454 6.917513 6.566516 11.712393 11.909770 5.587964 5.952893 13.167182 13.346361 2.540014 2.551439 0.000000 13.124749 2.798792 2.877618 7.720151 6.604912 9.061088 5.277559 10.225227 4.312711 11.532343 3.044964 2.181321 1.102896 7.533627 7.972177 7.080545 6.574601 9.412721 9.039889 5.638401 4.990155 10.087427 10.420705 4.269690 4.972216 11.595061 11.891241 3.109764 2.513560 1.788421 0.000000 13.842661 2.727829 4.026683 8.398401 7.070543 9.589630 5.942536 10.910429 4.634693 12.095445 3.629057 2.184160 1.103746 8.379755 8.738112 7.345554 6.909650 9.795256 9.470748 6.410684 5.907552 10.896209 11.178165 4.381119 5.002288 12.087791 12.347356 2.550189 3.106636 1.790025 1.796475 0.000000 C10H19BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:13,12,4,5,6,7,8,9,10,11,1,3,2/CRV:10.3,12.1/rA:32BrOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s2s3s9;s2;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.8038088 0.0805765 0.0798034 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6670 NPrTT= 32446 LenC2= 5643 LenP2D= 18151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 1.65D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 162 162 162 162 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -555.247161058904 -555.224009636561 0.023151422342 -555.453151218423 -0.229141581861 -555.318542025654 0.134609192768 -555.554683366360 -0.236141340706 -555.587147613467 -0.032464247107 -555.587582003156 -0.000434389688 -555.587658114571 -0.000076111415 -555.587670005772 -0.000011891202 -555.587670482330 -0.000000476557 -555.587670603699 -0.000000121369 -555.587670608563 -0.000000004865 -555.587670608933 -0.000000000369 -555.587670608966 -0.000000000033 -555.587670608953 0.000000000013 -555.587670609 15 5.438763131739e+02 -2.741491472239e+03 9.157113406865e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746819. IVT= 106609 IEndB= 106609 NGot= 939524096 MDV= 836233693 LenX= 836233693 LenY= 836204691 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523603 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105649724. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.08D-15 1.01D-09 XBig12= 1.62D+02 5.35D+00. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.08D-15 1.01D-09 XBig12= 7.10D+01 2.97D+00. 96 vectors produced by pass 2 Test12= 6.08D-15 1.01D-09 XBig12= 1.32D-01 5.21D-02. 95 vectors produced by pass 3 Test12= 6.08D-15 1.01D-09 XBig12= 5.73D-05 1.05D-03. 43 vectors produced by pass 4 Test12= 6.08D-15 1.01D-09 XBig12= 2.64D-09 5.89D-06. 3 vectors produced by pass 5 Test12= 6.08D-15 1.01D-09 XBig12= 8.31D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 432 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.759 -10.988 110.996 -1.423 1.359 93.093 236.151 -30.015 209.397 -1.052 1.740 153.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1240.300S Mon Mar 5 23:24:19 2018 -18.80202 -18.75943 -10.02715 -9.95597 -9.95142 -9.91434 -9.90882 -9.90499 -9.89856 -9.89825 -9.89784 -9.89490 -1.00325 -0.92705 -0.75686 -0.73883 -0.71740 -0.69848 -0.67149 -0.62608 -0.58849 -0.55846 -0.53241 -0.52441 -0.49176 -0.44915 -0.44521 -0.43425 -0.41811 -0.40782 -0.39371 -0.38891 -0.38419 -0.37854 -0.36262 -0.35203 -0.34633 -0.33576 -0.33270 -0.32257 -0.31095 -0.31058 -0.29483 -0.29348 -0.29308 -0.28492 -0.28193 -0.25430 -0.23594 -0.23569 -0.22668 -0.05123 -0.04397 0.04118 0.04430 0.04900 0.05385 0.07590 0.08142 0.09690 0.10235 0.10413 0.11203 0.11860 0.13437 0.13883 0.14563 0.15039 0.15680 0.16287 0.16384 0.16559 0.16995 0.17662 0.17833 0.18372 0.18887 0.19063 0.19567 0.20527 0.20627 0.22555 0.23055 0.23760 0.24343 0.24828 0.25460 0.26378 0.27191 0.28036 0.29030 0.29562 0.29798 0.30093 0.30645 0.32396 0.33424 0.34429 0.35622 0.36288 0.37556 0.39463 0.40288 0.41337 0.42761 0.44081 0.44462 0.44637 0.46362 0.46567 0.47105 0.48160 0.49328 0.50406 0.51217 0.52314 0.54122 0.55755 0.64544 0.70798 0.72553 0.74463 0.80653 0.81260 0.84095 0.86124 0.87783 0.89073 0.90089 0.92336 0.94922 0.95951 0.97826 0.98960 0.99576 1.01057 1.01467 1.05758 1.07552 1.08291 1.08864 1.10146 1.11128 1.12602 1.13989 1.15235 1.16017 1.17710 1.20830 1.24597 1.26885 1.31471 1.41224 1.51474 1.66290 1.72256 6.55542 22.40130 22.48423 22.48955 22.54419 22.58381 22.61167 22.62269 22.65599 22.67286 22.67813 41.50953 41.54160 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.049669 -0.266453 -0.242348 -0.377018 -0.366118 -0.374193 -0.376119 -0.313342 -0.514069 -0.694749 0.239929 -0.262774 -0.664273 0.200529 0.199826 0.191986 0.190823 0.197324 0.197267 0.212581 0.222362 0.227515 0.227301 0.242631 0.246740 0.277843 0.277850 0.222580 0.233091 0.217305 0.249338 0.226304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O C C C C C C C C C C -0.049669 -0.266453 -0.242348 0.023337 0.016691 0.020397 0.058824 0.141474 -0.024699 -0.139055 0.239929 0.192897 0.028674 0.00000 -1.30752894e+00 1.00266681e+00 1.24627812e-01 1.92758781e+02 -1.09882767e+01 1.10995941e+02 -1.42291236e+00 1.35918579e+00 9.30925670e+01 -51.6956 -6.3794 -1.5032 -0.0007 0.0004 0.0005 11.8603 18.4662 28.0522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.6534 13.7827 28.0404 31.0421 59.9650 67.9574 83.4165 97.5251 111.6490 128.4789 132.4650 139.1775 193.2403 232.8501 275.2409 307.5493 345.9567 407.7807 439.5383 490.4201 554.2582 617.6862 657.1868 720.1732 732.1553 754.0926 785.7225 803.9647 817.8044 882.0778 891.0919 970.2913 994.8523 1001.4212 1017.5587 1049.3885 1056.3819 1065.6228 1077.1977 1093.3003 1095.5379 1108.6626 1131.8394 1156.4806 1200.5209 1203.2144 1234.5252 1240.9854 1272.2040 1275.8726 1279.5023 1281.2668 1293.3326 1294.4485 1312.7666 1338.2561 1350.7769 1356.6661 1366.1110 1390.3607 1438.9503 1448.6402 1457.8669 1460.1071 1461.9050 1464.2424 1467.1709 1477.0119 1485.1443 1485.2402 1642.4300 2951.0267 2956.5223 2965.9659 2981.6003 2989.9824 2992.4529 2993.4055 2996.1962 3003.0102 3028.0456 3028.2125 3035.9913 3046.5381 3058.3960 3062.4124 3087.5110 3091.6348 3117.8003 3131.5023 2.1002 4.6813 3.5083 3.3867 2.3516 3.7898 2.8733 3.6293 2.3801 2.6290 3.7528 2.8276 2.3241 1.5315 4.0129 2.9354 3.8097 3.4590 3.4189 3.4199 2.8036 4.8526 4.1854 1.0796 1.1045 1.1619 2.0089 1.2880 1.7182 1.3324 3.6681 1.2678 4.5180 4.1008 3.3491 1.0988 3.4987 3.0866 2.2642 3.3287 2.2250 1.5599 2.6152 1.6726 1.5564 1.2263 1.2700 1.3405 1.2457 1.2527 1.1207 1.0506 1.0906 1.1151 1.3791 1.4411 1.4479 1.4449 1.6630 1.2340 1.0867 1.1026 1.0912 1.0731 1.0692 1.0441 1.0841 1.0979 1.0656 1.0850 8.9353 1.0588 1.0584 1.0590 1.0630 1.0963 1.0360 1.0615 1.0594 1.1010 1.0699 1.0900 1.1007 1.0563 1.1040 1.1029 1.0974 1.1033 1.1059 1.1112 0.0018 0.0005 0.0016 0.0019 0.0050 0.0103 0.0118 0.0203 0.0175 0.0256 0.0388 0.0323 0.0511 0.0489 0.1791 0.1636 0.2686 0.3389 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