Gaussian 09 GINC-KIMIK2073 CBGUSER 000262280 EM64L-G09RevD.01 7-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 280.0525999999998 0 1 AuxInfo=1/0/N:15,13,14,9,10,6,7,11,12,17,5,4,8,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s5;s5;s6s8;s7s8;s9;s10;s13s14;s2s3;s1s16;s6;s7;s11;s12;s9;s10;s13;s14;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27001.inp" -scrdir="/scratch/" chk=000262280.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 000262280 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 8 16 16 5 6 7 9 10 11 18 12 19 11 12 13 22 14 23 20 21 15 24 15 25 26 17 27 28 1.9405 1.4037 1.388 1.1988 1.4788 1.4032 1.4075 1.4041 1.4041 1.3979 1.0911 1.3925 1.0907 1.3949 1.4044 1.3971 1.0888 1.3971 1.0887 1.0927 1.0878 1.3987 1.0889 1.3987 1.0889 1.0881 1.5027 1.1117 1.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 6 4 4 9 4 4 11 4 4 12 2 2 11 5 5 13 5 5 14 6 6 8 7 7 8 9 9 15 10 10 15 13 13 14 2 2 3 1 1 1 16 16 27 2 4 4 4 5 5 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 17 17 17 16 6 7 7 9 10 10 11 18 18 12 19 19 11 12 12 13 22 22 14 23 23 8 20 20 8 21 21 15 24 24 15 25 25 14 26 26 3 17 17 16 27 28 27 28 28 123.8641 120.1743 119.9682 119.8574 120.1153 120.1277 119.757 120.7282 119.8364 119.4343 120.456 119.7229 119.8199 125.1833 111.9995 122.8026 119.9645 119.9177 120.1165 119.9648 119.9176 120.1157 117.974 120.6077 121.4179 118.181 121.7133 120.1053 120.2098 119.8308 119.9594 120.2095 119.8344 119.9561 119.8942 120.0523 120.0535 124.4668 105.9203 129.5952 109.5169 108.2814 108.4953 112.1029 110.3396 108.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 18 18 4 4 19 19 2 2 12 12 2 2 11 11 5 5 22 22 5 5 23 23 9 9 24 24 10 10 25 25 2 2 2 3 3 3 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 8 8 16 16 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 11 12 3 17 9 10 9 10 11 18 11 18 12 19 12 19 13 22 13 22 14 23 14 23 8 20 8 20 8 21 8 21 6 20 6 20 7 21 7 21 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 1 27 28 1 27 28 11.2439 -170.1195 1.6868 -179.715 -57.6063 122.3811 122.3847 -57.6279 -179.9258 -0.3129 0.0832 179.6961 -179.8306 -0.2386 0.1605 179.7525 -179.9323 -0.3413 0.0803 179.6713 -179.934 -0.4309 0.0534 179.5565 -0.1894 -179.966 -179.8037 0.4196 -0.2835 179.9355 -179.8751 0.3439 178.5557 -1.6695 0.0597 179.8345 -178.4985 1.2862 0.1758 179.9604 -0.1346 179.8458 -179.7248 0.2556 -0.1334 179.8011 -179.6356 0.2989 0.0549 -179.9202 -179.9255 0.0995 0.0795 -179.9454 -179.8549 0.1201 111.7913 -8.4175 -128.8458 -69.7086 170.0827 49.6543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 6711 LenP2D= 22230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 6.39D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00469 0.00721 0.01724 0.01746 0.01915 0.02011 0.02048 0.02051 0.02075 0.02081 0.02088 0.02090 0.02104 0.02106 0.02108 0.02112 0.02116 0.02118 0.02122 0.02167 0.02295 0.04655 0.07016 0.07545 0.15192 0.15976 0.15990 0.15992 0.15996 0.15999 0.16000 0.16019 0.16025 0.16095 0.16123 0.17515 0.21838 0.21998 0.22007 0.22161 0.23069 0.23475 0.24136 0.24598 0.25010 0.25240 0.25489 0.26201 0.32340 0.32625 0.33408 0.34253 0.34696 0.34751 0.34931 0.34939 0.34956 0.35017 0.35048 0.35154 0.35701 0.38617 0.41426 0.41609 0.41693 0.42492 0.45123 0.45180 0.45204 0.45634 0.45899 0.45970 0.46238 0.46611 0.49624 0.56877 0.93350 RFO step: Lambda=-9.78956217D-08. 1 2 3 0.00141841 0.00000432 0.00000000 0.00000166 0.00000008 0.00000008 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 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 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 3.83322 2.70556 2.64416 2.36033 2.81721 2.68514 2.69018 2.68857 2.68869 2.66636 2.06992 2.65656 2.06910 2.67214 2.66855 2.66620 2.07108 2.66639 2.07124 2.05997 2.06722 2.67269 2.07066 2.67254 2.07066 2.07026 2.86201 2.07496 2.07343 2.18498 2.11544 2.11320 2.05454 2.11057 2.11098 2.06163 2.13307 2.08467 2.06499 2.11456 2.08992 2.07828 2.19490 1.97413 2.11416 2.11134 2.08700 2.08435 2.11118 2.08760 2.08387 2.06393 2.10965 2.10957 2.08610 2.11902 2.07804 2.09921 2.08925 2.09467 2.09930 2.08920 2.09463 2.08371 2.09975 2.09972 2.20034 1.90230 2.18050 1.92024 1.84119 1.84114 1.95968 1.92515 1.97044 -0.00411 3.13755 0.05046 -3.10181 -0.57717 2.56437 2.56491 -0.57674 3.13918 -0.03509 -0.00288 3.10603 -3.14155 -0.03177 0.00051 3.11029 3.14046 -0.03490 -0.00108 3.10675 3.14131 -0.03558 -0.00033 3.10596 0.00313 3.13499 -3.10614 0.02572 0.00151 3.13575 -3.10848 0.02576 3.14066 0.00880 -0.00100 -3.13286 3.14026 0.00585 -0.00127 -3.13568 0.00172 3.13266 -3.10616 0.02478 0.00111 3.13154 -3.10525 0.02518 -0.00091 3.14093 -3.13182 0.01002 -0.00048 3.14086 -3.13088 0.01047 1.46161 -0.58330 -2.79753 -1.69051 2.54777 0.33354 -0.00002 -0.00005 0.00003 -0.00012 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00008 0.00003 0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00005 0.00016 -0.00033 -0.00008 -0.00003 0.00004 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00004 0.00005 0.00005 0.00007 -0.00012 0.00008 0.00008 -0.00017 0.00008 0.00007 -0.00016 0.00009 0.00009 -0.00018 0.00000 -0.00005 0.00005 0.00009 0.00012 -0.00022 0.00010 0.00012 -0.00022 -0.00004 0.00011 -0.00007 -0.00006 0.00003 0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00009 0.00005 0.00004 -0.00002 0.00013 -0.00011 -0.00011 0.00004 0.00006 0.00017 0.00007 -0.00024 -0.00313 -0.00280 0.00002 0.00040 0.00084 0.00084 0.00093 0.00093 0.00004 -0.00024 -0.00005 -0.00033 -0.00007 -0.00001 0.00002 0.00008 -0.00005 -0.00010 -0.00005 -0.00010 -0.00003 -0.00011 -0.00003 -0.00011 0.00004 -0.00043 0.00031 -0.00015 0.00003 0.00014 -0.00003 0.00007 0.00037 0.00083 0.00001 0.00048 -0.00036 -0.00046 -0.00005 -0.00015 0.00008 0.00015 0.00012 0.00019 0.00008 0.00012 0.00016 0.00020 -0.00003 -0.00003 -0.00010 -0.00009 -0.00005 -0.00005 -0.00009 -0.00010 0.00086 0.00078 0.00091 0.00124 0.00115 0.00129 -0.00008 -0.00009 0.00011 -0.00001 -0.00006 -0.00003 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00003 0.00001 0.00004 0.00003 0.00004 0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00009 -0.00008 0.00000 -0.00009 -0.00004 0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00005 0.00010 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00004 -0.00010 0.00006 0.00002 -0.00004 0.00001 0.00001 -0.00006 0.00006 0.00001 -0.00007 0.00006 -0.00002 0.00001 0.00001 0.00009 -0.00018 0.00009 -0.00023 0.00011 0.00010 -0.00001 0.00002 0.00001 -0.00243 -0.00179 0.00113 0.00108 0.00004 -0.00004 -0.00022 -0.00030 -0.00016 0.00023 0.00009 0.00048 0.00021 0.00006 -0.00004 -0.00019 -0.00002 0.00004 0.00005 0.00011 0.00005 0.00014 -0.00003 0.00007 -0.00003 0.00010 -0.00041 -0.00028 -0.00007 -0.00028 0.00008 -0.00012 0.00060 0.00047 -0.00009 -0.00021 -0.00046 -0.00027 0.00014 0.00033 -0.00004 -0.00008 -0.00010 -0.00014 -0.00002 -0.00002 -0.00011 -0.00012 -0.00001 0.00000 0.00004 0.00004 0.00004 0.00003 0.00004 0.00003 0.00080 0.00082 0.00080 0.00075 0.00077 0.00074 -0.00013 0.00007 -0.00021 -0.00009 -0.00008 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00011 -0.00004 0.00003 -0.00003 0.00001 0.00009 -0.00009 0.00003 0.00012 -0.00015 0.00005 0.00010 -0.00014 0.00009 0.00011 -0.00019 -0.00005 0.00005 0.00001 0.00009 0.00013 -0.00022 0.00009 0.00015 -0.00024 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00003 -0.00012 0.00006 0.00006 0.00007 -0.00004 -0.00003 -0.00034 0.00015 0.00016 0.00016 0.00009 -0.00023 -0.00556 -0.00459 0.00116 0.00148 0.00088 0.00080 0.00071 0.00063 -0.00012 -0.00001 0.00004 0.00015 0.00014 0.00005 -0.00002 -0.00011 -0.00008 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00004 0.00001 -0.00033 -0.00010 -0.00044 -0.00004 -0.00014 0.00005 -0.00005 0.00097 0.00130 -0.00007 0.00026 -0.00083 -0.00073 0.00009 0.00018 0.00005 0.00007 0.00003 0.00005 0.00006 0.00010 0.00004 0.00008 -0.00004 -0.00003 -0.00006 -0.00005 -0.00001 -0.00003 -0.00005 -0.00006 0.00167 0.00160 0.00171 0.00199 0.00192 0.00203 3.83309 2.70563 2.64395 2.36024 2.81712 2.68515 2.69020 2.68858 2.68870 2.66639 2.06993 2.65657 2.06910 2.67211 2.66856 2.66621 2.07109 2.66640 2.07125 2.05998 2.06721 2.67272 2.07067 2.67257 2.07067 2.07025 2.86212 2.07492 2.07346 2.18494 2.11545 2.11329 2.05445 2.11061 2.11110 2.06148 2.13312 2.08477 2.06485 2.11464 2.09003 2.07808 2.19484 1.97418 2.11416 2.11143 2.08713 2.08413 2.11127 2.08776 2.08363 2.06393 2.10966 2.10955 2.08606 2.11902 2.07809 2.09925 2.08918 2.09470 2.09934 2.08913 2.09466 2.08359 2.09981 2.09978 2.20041 1.90225 2.18047 1.91991 1.84134 1.84130 1.95984 1.92525 1.97022 -0.00967 3.13295 0.05162 -3.10033 -0.57629 2.56517 2.56562 -0.57610 3.13905 -0.03511 -0.00285 3.10618 -3.14141 -0.03172 0.00049 3.11018 3.14038 -0.03496 -0.00108 3.10676 3.14134 -0.03555 -0.00038 3.10591 0.00314 3.13467 -3.10624 0.02528 0.00147 3.13561 -3.10844 0.02570 -3.14156 0.01010 -0.00107 -3.13260 3.13944 0.00512 -0.00118 -3.13549 0.00176 3.13273 -3.10614 0.02483 0.00117 3.13164 -3.10520 0.02526 -0.00095 3.14090 -3.13188 0.00997 -0.00050 3.14083 -3.13093 0.01040 1.46328 -0.58170 -2.79581 -1.68852 2.54969 0.33557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000019 0.007929 0.001419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.349359e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 8 16 16 5 6 7 9 10 11 18 12 19 11 12 13 22 14 23 20 21 15 24 15 25 26 17 27 28 2.0285 1.4317 1.3992 1.249 1.4908 1.4209 1.4236 1.4227 1.4228 1.411 1.0954 1.4058 1.0949 1.414 1.4121 1.4109 1.096 1.411 1.0961 1.0901 1.0939 1.4143 1.0957 1.4142 1.0957 1.0955 1.5145 1.098 1.0972 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 6 4 4 9 4 4 11 4 4 12 2 2 11 5 5 13 5 5 14 6 6 8 7 7 8 9 9 15 10 10 15 13 13 14 2 2 3 1 1 1 16 16 27 2 4 4 4 5 5 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 17 17 17 16 6 7 7 9 10 10 11 18 18 12 19 19 11 12 12 13 22 22 14 23 23 8 20 20 8 21 21 15 24 24 15 25 25 14 26 26 3 17 17 16 27 28 27 28 28 125.19 121.2057 121.0776 117.7167 120.927 120.9502 118.1228 122.2162 119.4428 118.3154 121.1553 119.7436 119.0765 125.7584 113.1092 121.1324 120.9709 119.5764 119.4247 120.9617 119.6108 119.397 118.2545 120.8738 120.8693 119.5247 121.411 119.063 120.276 119.7055 120.0157 120.2808 119.7026 120.0135 119.3877 120.3069 120.3054 126.0701 108.9936 124.9332 110.0218 105.4925 105.4897 112.2815 110.3031 112.8981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 8 8 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 18 18 4 4 19 19 2 2 12 12 2 2 11 11 5 5 22 22 5 5 23 23 9 9 24 24 10 10 25 25 2 2 2 3 3 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 8 8 16 16 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 11 12 3 17 9 10 9 10 11 18 11 18 12 19 12 19 13 22 13 22 14 23 14 23 8 20 8 20 8 21 8 21 6 20 6 20 7 21 7 21 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 1 27 28 1 27 -0.2355 179.7682 2.8912 -177.7205 -33.0691 146.9278 146.9585 -33.0446 179.8615 -2.0108 -0.1652 177.9625 -179.9977 -1.8201 0.029 178.2065 179.9351 -1.9994 -0.0619 178.0035 179.9841 -2.0388 -0.0189 177.9582 0.1795 179.6218 -177.9685 1.4738 0.0867 179.6653 -178.1028 1.4757 -180.0534 0.5042 -0.0574 -179.4998 179.9239 0.3353 -0.0726 -179.6612 0.0983 179.488 -177.97 1.4197 0.0637 179.4241 -177.9176 1.4427 -0.0524 179.9618 -179.4402 0.574 -0.0278 179.958 -179.3861 0.5996 83.744 -33.4207 -160.2865 -96.8591 145.9762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.0525999999998 AuxInfo=1/0/N:15,13,14,9,10,6,7,11,12,17,5,4,8,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s5;s5;s6s8;s7s8;s9;s10;s13s14;s2s3;s1s16;s6;s7;s11;s12;s9;s10;s13;s14;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.653690 0.000000 3.394760 2.290646 0.000000 7.520329 4.166394 5.181111 0.000000 8.962559 5.644341 6.565624 1.478798 0.000000 6.784352 3.721301 4.150444 1.403185 2.498344 0.000000 7.105500 3.618173 5.199081 1.407476 2.499441 2.432354 0.000000 4.878895 1.403682 2.854310 2.769276 4.248074 2.393533 2.399688 0.000000 9.833906 6.484554 7.102292 2.498361 1.404067 3.116377 3.588745 5.098973 0.000000 9.624399 6.442991 7.569423 2.498519 1.404070 3.587398 3.115819 5.099853 2.428934 0.000000 5.436306 2.484420 2.797488 2.434643 3.786085 1.397877 2.818220 1.394878 4.445175 4.790273 0.000000 5.841386 2.327985 4.212653 2.430422 3.780409 2.811924 1.392511 1.404384 4.784708 4.439271 2.457740 0.000000 11.186653 7.856526 8.473503 3.779624 2.425487 4.442300 4.783267 6.463853 1.397143 2.798774 5.804115 6.065050 0.000000 11.003103 7.822406 8.867011 3.779728 2.425490 4.782877 4.441247 6.464544 2.798779 1.397140 6.071160 5.797795 2.421289 0.000000 11.720518 8.445752 9.269354 4.281000 2.802203 5.131687 5.131074 7.050276 2.423804 2.423802 6.500832 6.494312 1.398676 1.398680 0.000000 2.823511 1.388042 1.198771 5.144579 6.606083 4.377979 4.842997 2.463400 7.305459 7.503520 2.989328 3.645328 8.693619 8.859973 9.390363 0.000000 1.940516 2.308494 2.447764 6.437478 7.915292 5.806244 5.916530 3.672095 8.680636 8.728667 4.436460 4.585192 10.068384 10.109637 10.716370 1.502726 0.000000 7.414189 4.626954 4.619452 2.164013 2.709752 1.091125 3.420790 3.385502 2.970726 3.797420 2.154927 3.903029 4.162871 4.785055 4.937457 5.075123 6.554105 0.000000 7.934504 4.481221 6.225837 2.166291 2.707604 3.418920 1.090685 3.394235 3.795319 2.966489 3.908869 2.153878 4.781319 4.157473 4.932274 5.778399 6.729220 4.319010 0.000000 5.066203 2.781732 2.152411 3.426862 4.665709 2.168747 3.910905 2.174557 5.170403 5.690677 1.092694 3.448437 6.495873 6.915124 7.263737 2.748090 4.239252 2.490464 5.001559 0.000000 5.781031 2.502052 4.685247 3.426980 4.668682 3.899424 2.171393 2.165218 5.692190 5.176841 3.433323 1.087804 6.918257 6.502990 7.269244 3.877735 4.481679 4.990543 2.506799 4.333741 0.000000 9.564101 6.231505 6.612393 2.709948 2.163772 2.971901 3.799579 4.907827 1.088822 3.415808 4.165156 4.789858 2.159660 3.887593 3.410680 6.915896 8.314936 2.756979 4.182943 4.772734 5.724182 0.000000 9.175443 6.154701 7.474161 2.710173 2.163699 3.796861 2.971432 4.909462 3.415717 1.088731 4.794242 4.160311 3.887491 2.159574 3.410587 7.281794 8.403529 4.182734 2.754276 5.724686 4.781315 4.315491 0.000000 11.918188 8.592530 9.038457 4.653183 3.411767 5.162114 5.677857 7.222131 2.156699 3.887695 6.489320 6.903980 1.088922 3.408177 2.159450 9.344829 10.743232 4.765142 5.706263 7.089626 7.764677 2.485149 4.976412 0.000000 11.609754 8.537046 9.686219 4.653342 3.411765 5.677115 5.160705 7.223252 3.887668 2.156710 6.909828 6.483247 3.408125 1.088892 2.159394 9.618552 10.811895 5.709444 4.759637 7.762247 7.098487 4.976484 2.485133 4.307533 0.000000 12.796639 9.533715 10.333379 5.369143 3.890345 6.194294 6.193487 8.138419 3.409371 3.409378 7.572180 7.565569 2.159794 2.159811 1.088142 10.474109 11.804216 5.935169 5.929693 8.308398 8.314527 4.308719 4.308643 2.487400 2.487356 0.000000 2.520922 2.328243 3.316404 6.443260 7.911482 6.045094 5.695442 3.716658 8.762433 8.632179 4.761311 4.307861 10.132351 10.020476 10.701648 2.179772 1.111747 6.916209 6.369917 4.807072 3.950488 8.474023 8.234209 10.856322 10.670262 11.786669 0.000000 2.522841 3.123775 2.779976 7.137810 8.603069 6.454730 6.656300 4.417889 9.243682 9.517653 5.086869 5.346010 10.640574 10.878689 11.389193 2.156443 1.110123 7.146784 7.469128 4.791075 5.239036 8.767828 9.274083 11.237274 11.635851 12.473033 1.797655 0.000000 1.5822437 0.1015453 0.0998390 -9.91944 -9.91663 -9.91605 -9.91463 -9.91339 -9.91276 -9.90706 -9.90697 -9.90606 -9.90595 -9.90583 -1.05699 -0.98373 -0.80734 -0.78976 -0.78117 -0.72555 -0.69684 -0.68768 -0.68268 -0.65203 -0.60068 -0.57231 -0.55015 -0.54232 -0.52119 -0.48202 -0.47734 -0.45097 -0.44829 -0.43611 -0.41772 -0.40775 -0.40608 -0.40091 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1.10254 1.10737 1.15751 1.18038 1.19227 1.21679 1.23691 1.27146 1.31597 1.40849 1.44936 1.49259 1.63601 1.70944 6.40371 22.25738 22.36418 22.41558 22.52665 22.55571 22.56945 22.57404 22.59156 22.63454 22.68017 22.69588 22.71303 22.78865 22.79502 41.49328 41.51765 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83108 -18.78585 -10.05492 -9.97791 -9.97048 -9.91944 -9.91663 -9.91605 -9.91463 -9.91339 -9.91276 -9.90706 -9.90697 -9.90606 -9.90595 -9.90583 -1.05699 -0.98373 -0.80734 -0.78976 -0.78117 -0.72555 -0.69684 -0.68768 -0.68268 -0.65203 -0.60068 -0.57231 -0.55015 -0.54232 -0.52119 -0.48202 -0.47734 -0.45097 -0.44829 -0.43611 -0.41772 -0.40775 -0.40608 -0.40091 -0.39503 -0.38807 -0.38042 -0.37945 -0.35823 -0.34816 -0.33807 -0.32925 -0.31892 -0.31187 -0.30219 -0.30095 -0.26564 -0.25354 -0.24647 -0.24241 -0.23948 -0.23261 -0.21137 -0.09196 -0.05188 -0.04942 -0.03752 -0.02607 -0.01102 0.04378 0.04509 0.05991 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AuxInfo=1/0/N:15,13,14,9,10,6,7,11,12,17,5,4,8,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s5;s5;s6s8;s7s8;s9;s10;s13s14;s2s3;s1s16;s6;s7;s11;s12;s9;s10;s13;s14;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454312 0.000000 3.701097 2.361340 0.000000 7.363273 4.263566 5.360079 0.000000 8.808465 5.753635 6.756033 1.490802 0.000000 6.786423 3.781654 4.285663 1.420915 2.537031 0.000000 6.749369 3.682932 5.353490 1.423580 2.537736 2.434579 0.000000 4.692460 1.431720 2.964572 2.838210 4.329010 2.424733 2.434532 0.000000 9.747597 6.622130 7.257664 2.535119 1.422731 3.038342 3.770128 5.203755 0.000000 9.451282 6.575174 7.838376 2.535463 1.422794 3.769003 3.037667 5.207325 2.440661 0.000000 5.494326 2.532870 2.913406 2.479418 3.843352 1.410977 2.836017 1.414035 4.424331 4.965837 0.000000 5.445915 2.372970 4.342995 2.464459 3.831264 2.812281 1.405789 1.412136 4.950962 4.418075 2.461380 0.000000 11.103704 8.008701 8.650642 3.832769 2.465914 4.423592 4.955278 6.584157 1.410893 2.819795 5.821694 6.230552 0.000000 10.844691 7.969950 9.143853 3.833033 2.465945 4.954543 4.423087 6.587047 2.819681 1.410995 6.243621 5.815736 2.442027 0.000000 11.609410 8.609048 9.510958 4.346894 2.856091 5.226141 5.226179 7.185098 2.450108 2.450187 6.611038 6.601632 1.414327 1.414249 0.000000 2.917536 1.399232 1.249035 5.266940 6.741023 4.466935 4.930242 2.513293 7.444175 7.685440 3.064407 3.709727 8.850122 9.054278 9.579462 0.000000 2.028452 2.372974 2.453624 6.595062 8.084514 5.921998 6.048624 3.761881 8.868042 8.930946 4.538312 4.702348 10.271006 10.325510 10.939020 1.514513 0.000000 7.514586 4.679568 4.728534 2.179200 2.750836 1.095354 3.431152 3.411966 2.769462 4.056875 2.157964 3.907215 4.060758 5.028662 5.037591 5.153088 6.654278 0.000000 7.468419 4.534075 6.378974 2.184499 2.755933 3.432358 1.094918 3.422398 4.062542 2.772534 3.930559 2.161283 5.034204 4.064130 5.042112 5.855887 6.851821 4.345211 0.000000 5.341410 2.819094 2.239370 3.465732 4.717368 2.181213 3.926087 2.183928 5.091697 5.904321 1.090089 3.450657 6.463075 7.121577 7.367963 2.817192 4.327692 2.490193 5.020643 0.000000 5.226867 2.531293 4.807473 3.462325 4.721105 3.905971 2.185375 2.166012 5.904132 5.104703 3.442021 1.093925 7.125645 6.478110 7.378546 3.928448 4.593891 5.000822 2.508245 4.341106 0.000000 9.530626 6.374179 6.719011 2.749503 2.182788 2.769898 4.057039 5.013898 1.095966 3.437068 4.056149 5.024426 2.170502 3.915243 3.438284 7.039886 8.500110 2.288008 4.559095 4.554998 6.035911 0.000000 8.971825 6.288538 7.786120 2.750692 2.183287 4.055776 2.769255 5.021110 3.437358 1.096051 5.042521 4.055201 3.915414 2.170364 3.438206 7.483811 8.615603 4.553444 2.289539 6.042697 4.573481 4.349012 0.000000 11.861773 8.744691 9.178552 4.707105 3.454075 5.089719 5.895201 7.340528 2.173355 3.915499 6.458845 7.109570 1.095746 3.437099 2.179784 9.487282 10.939612 4.556990 6.037240 6.977926 8.037104 2.492419 5.011155 0.000000 11.424636 8.681646 9.991078 4.707484 3.454111 5.894145 5.088886 7.345130 3.915380 2.173415 7.123911 6.455917 3.437093 1.095745 2.179690 9.823175 11.030169 6.031244 4.559377 8.035231 6.997426 5.010984 2.492057 4.346011 0.000000 12.690293 9.704428 10.581912 5.442427 3.951624 6.296748 6.296718 8.280630 3.443599 3.443665 7.689820 7.680979 2.182730 2.182642 1.095533 10.670716 12.034141 6.044638 6.049029 8.420385 8.432441 4.342574 4.342387 2.515321 2.515182 0.000000 2.551497 2.496581 3.287413 6.709530 8.191424 6.229730 5.972533 3.907938 9.040549 8.964706 4.916788 4.581369 10.430347 10.364597 11.037216 2.181846 1.098022 7.068081 6.652155 4.903320 4.255108 8.727501 8.593520 11.135784 11.027320 12.130093 0.000000 2.550935 3.301243 2.632611 7.402569 8.879973 6.595124 6.972122 4.612135 9.552116 9.813263 5.187430 5.663310 10.962033 11.190581 11.719801 2.156578 1.097212 7.218482 7.819696 4.780370 5.621884 9.084581 9.565941 11.559022 11.941879 12.811010 1.829496 0.000000 1.3420630 0.1036161 0.0994645 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 6675 LenP2D= 22036. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 6.26D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 186 187 187 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -702.722671667063 -702.710278299587 0.012393367476 -702.874362719914 -0.164084420327 -702.546555981757 0.327806738157 -702.976812040845 -0.430256059088 -703.002849557744 -0.026037516900 -703.004736919478 -0.001887361734 -703.004806652206 -0.000069732728 -703.004816066210 -0.000009414004 -703.004819084585 -0.000003018374 -703.004819220468 -0.000000135883 -703.004819236796 -0.000000016328 -703.004819240101 -0.000000003305 -703.004819240352 -0.000000000251 -703.004819240422 -0.000000000070 -703.004819240445 -0.000000000023 -703.004819240 16 6.915417129732e+02 -3.683897233049e+03 1.263746289271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 402653184 MDV= 227273235 LenX= 227273235 LenY= 227235545 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.29104484e-01 -5.95701930e-02 8.61724049e-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 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012989335 -0.013654013 -0.016465284 0.003645485 -0.009685989 0.008271287 -0.001697988 0.051298154 -0.053350461 -0.009570869 0.001009129 -0.000580043 0.009128431 -0.000761969 0.000512353 -0.001737114 0.004502342 -0.002352908 -0.003559691 -0.005858900 0.004971835 0.001868306 -0.005321274 0.008578798 0.001663138 0.005715924 -0.002523909 0.000508301 -0.005798257 0.002674657 0.003594456 0.008085480 -0.013525300 -0.000752909 -0.000451003 -0.000094282 -0.004364774 0.009795119 -0.000594845 -0.005885519 -0.008989312 0.000111372 -0.010582459 0.000887228 -0.000429576 0.008040319 -0.041086842 0.048074102 0.007706857 0.012286907 0.026999539 -0.001628113 0.000777772 -0.001956631 -0.002294843 -0.000666867 0.002030018 -0.001820145 -0.001322902 0.002141174 0.002952055 -0.001410483 0.002113897 0.003222016 0.003453554 0.000577181 0.002663535 -0.004013339 -0.000311354 -0.002144214 0.004275954 0.000153111 -0.002813373 -0.003905714 -0.000368433 -0.005196152 0.000422579 -0.000201229 -0.001981740 0.003820218 -0.009195448 -0.001952330 -0.003403496 -0.005259622 0.053350461 0.012278806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.019091672930 -703.019235510013 -0.000143837084 -703.019234712459 0.000000797554 -703.019236006751 -0.000001294292 -703.019236417519 -0.000000410768 -703.019236453391 -0.000000035872 -703.019236454042 -0.000000000652 -703.019236454146 -0.000000000103 -703.019236454145 0.000000000001 -703.019236454 9 6.906855740078e+02 -3.654172894924e+03 1.249361482025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 402653184 MDV= 227273235 LenX= 227273235 LenY= 227235545 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= 18721 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838454 -18.787138 -10.060129 -9.985278 -9.976950 -9.928896 -9.925260 -9.922451 -9.920565 -9.919606 -9.919191 -9.913265 -9.913161 -9.912598 -9.912322 -9.912134 -1.037125 -0.965707 -0.802223 -0.781446 -0.770413 -0.722419 -0.694826 -0.685822 -0.680443 -0.655737 -0.602215 -0.574199 -0.549645 -0.541871 -0.521743 -0.481680 -0.472101 -0.447537 -0.439843 -0.434901 -0.419940 -0.413806 -0.402493 -0.398174 -0.396599 -0.390870 -0.378643 -0.371953 -0.358105 -0.344847 -0.336029 -0.330013 -0.320577 -0.309633 -0.306918 -0.301087 -0.265024 -0.255433 -0.249743 -0.244234 -0.242021 -0.232979 -0.207413 -0.111974 -0.068031 -0.053470 -0.043238 -0.030593 -0.010414 0.041185 0.044982 0.047944 0.059403 0.077742 0.091665 0.098327 0.106131 0.118693 0.126192 0.127113 0.131785 0.136327 0.140192 0.147824 0.158530 0.164441 0.175811 0.187665 0.190230 0.207042 0.208925 0.212480 0.230368 0.237143 0.249695 0.258709 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15.953972 15.954450 15.954174 15.954038 15.955870 15.955237 15.956233 15.954747 15.954754 2.516706 2.810776 1.512139 1.440331 0.991916 1.580262 1.602499 1.478977 1.612445 1.584125 1.702845 1.445611 1.600054 1.552163 1.398454 1.069155 1.511082 1.654218 1.307890 1.483570 1.395581 1.495597 1.320293 1.641443 1.362126 1.223355 1.185242 1.189365 1.609863 1.162136 1.722732 1.400083 1.606807 1.524461 1.595141 1.483063 1.236381 0.817345 1.299861 1.931920 1.156486 1.135669 1.387217 1.742092 1.483255 1.366886 1.394698 1.706018 1.704910 1.098095 0.510639 1.144589 0.775757 1.690093 1.192280 1.560951 1.658579 1.637065 1.375599 1.183187 1.141953 1.229501 1.205798 1.670842 1.407847 1.323712 1.442128 1.445397 1.800049 1.162581 1.068106 1.031563 1.240450 1.591493 1.249217 1.282080 1.549575 1.389169 1.322939 1.780510 1.546924 1.287802 1.215211 1.399664 1.531083 1.385320 1.711532 1.263565 1.495007 1.737942 1.702908 1.802823 1.706587 1.822530 1.616433 1.857507 1.635622 2.128464 1.893078 1.987393 1.563752 1.482022 1.924992 1.951999 1.626633 1.605805 1.814676 1.925936 1.506235 1.839173 2.617177 1.806847 1.942644 1.841051 2.160631 1.966684 2.025030 3.042379 2.143555 2.505514 2.832296 3.171779 2.254145 1.902462 2.413549 2.386058 2.697440 2.482441 2.269217 2.238464 2.665770 2.384393 2.912083 2.841217 2.839274 2.819280 2.768828 2.981445 2.915713 2.927075 2.950143 2.989589 3.103647 3.020104 2.934959 2.695219 2.767305 2.593202 2.532110 2.628128 3.086608 2.846875 2.699209 2.800180 2.676171 2.885653 3.014919 2.895471 4.934926 5.366579 3.055285 57.409590 57.395929 57.405140 57.410122 57.406777 57.383940 57.406869 57.400920 57.400002 57.396719 57.396234 57.398415 57.384858 57.377526 105.849593 105.842011 6.906855740078D+02 PT2611.700S Wed Mar 7 18:34:26 2018 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 Br O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.060327 -0.271949 -0.164825 0.327539 0.321610 -0.401446 -0.378490 0.357776 -0.410237 -0.412434 -0.314043 -0.401596 -0.225973 -0.224917 -0.242934 0.318679 -0.823302 0.255927 0.256211 0.298524 0.261485 0.251818 0.251224 0.231345 0.231171 0.234151 0.315320 0.299039 0.00000 -9.92890 -9.92526 -9.92245 -9.92056 -9.91961 -9.91919 -9.91327 -9.91316 -9.91260 -9.91232 -9.91213 -1.03712 -0.96571 -0.80222 -0.78145 -0.77041 -0.72242 -0.69483 -0.68582 -0.68044 -0.65574 -0.60222 -0.57420 -0.54965 -0.54187 -0.52174 -0.48168 -0.47210 -0.44754 -0.43984 -0.43490 -0.41994 -0.41381 -0.40249 -0.39817 -0.39660 -0.39087 -0.37864 -0.37195 -0.35811 -0.34485 -0.33603 -0.33001 -0.32058 -0.30963 -0.30692 -0.30109 -0.26502 -0.25543 -0.24974 -0.24423 -0.24202 -0.23298 -0.20741 -0.11197 -0.06803 -0.05347 -0.04324 -0.03059 -0.01041 0.04119 0.04498 0.04794 0.05940 0.07774 0.09167 0.09833 0.10613 0.11869 0.12619 0.12711 0.13178 0.13633 0.14019 0.14782 0.15853 0.16444 0.17581 0.18767 0.19023 0.20704 0.20892 0.21248 0.23037 0.23714 0.24969 0.25871 0.26315 0.27356 0.27831 0.28364 0.29331 0.29698 0.29927 0.31759 0.32226 0.32739 0.33361 0.33893 0.34218 0.35253 0.35878 0.36261 0.37016 0.37366 0.37802 0.38391 0.38800 0.38959 0.39348 0.41350 0.41750 0.42157 0.42546 0.43329 0.44604 0.45041 0.45619 0.46325 0.47231 0.47763 0.48198 0.49343 0.49869 0.51951 0.53397 0.54379 0.57486 0.60629 0.61314 0.62014 0.62063 0.63038 0.63300 0.65606 0.68139 0.69258 0.70698 0.72159 0.75449 0.78135 0.79855 0.82310 0.88211 0.88856 0.89677 0.90527 0.91971 0.92424 0.93621 0.96299 0.98677 0.99359 1.02856 1.04361 1.05987 1.08176 1.11106 1.12217 1.16211 1.18103 1.19656 1.22550 1.25132 1.27558 1.30870 1.36868 1.45056 1.47803 1.64128 1.68781 6.18679 22.25497 22.34763 22.41835 22.52214 22.54830 22.56190 22.56412 22.58560 22.62042 22.67222 22.70186 22.70660 22.76123 22.78078 41.49119 41.50165 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 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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 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 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 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 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 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 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 1.21610 0.77024 1.34817 1.05269 1.23892 0.54711 0.29150 0.43914 0.02162 0.02469 0.02127 1.13233 0.85934 0.94833 0.88759 0.99872 1.22409 1.21737 0.16887 0.41153 0.41676 1.13255 0.85913 0.97938 0.86035 1.31687 1.02894 1.02529 0.42672 0.27619 0.30144 1.17436 0.81386 0.75472 0.45851 0.91046 0.84963 0.83944 -0.11955 -0.00252 -0.03743 1.17437 0.81387 0.75469 0.44914 0.90379 0.91782 0.77689 -0.12295 -0.23489 0.22775 1.17438 0.81396 0.74951 0.58378 0.91769 0.84779 0.84670 0.06497 0.19916 0.18570 1.17438 0.81401 0.75097 0.56012 0.92256 0.84611 0.84558 0.09286 0.18536 0.17799 1.17446 0.81401 0.77387 0.32521 0.72018 0.90744 0.89937 -0.07526 0.04059 0.05512 1.17438 0.81401 0.75143 0.55905 0.92650 0.92199 0.76320 0.08731 0.14895 0.24494 1.17438 0.81401 0.75129 0.55970 0.92155 0.92605 0.76408 0.06672 0.16962 0.24646 1.17435 0.81405 0.75029 0.55353 0.93380 0.85120 0.84333 0.04649 0.17640 0.18784 1.17435 0.81405 0.74974 0.56668 0.92543 0.85486 0.84571 0.08133 0.19638 0.19926 1.17442 0.81413 0.75503 0.52757 0.91795 0.92943 0.75643 0.00715 0.10908 0.24336 1.17442 0.81413 0.75508 0.52682 0.92176 0.92572 0.75636 0.03662 0.08238 0.24020 1.17442 0.81416 0.75598 0.53145 0.93897 0.90441 0.75763 0.14673 -0.02099 0.23716 1.17464 0.81406 0.80897 0.21719 0.85550 0.79906 0.78245 0.02490 0.09559 0.10517 1.17439 0.81412 0.72426 0.88305 0.90305 0.80693 0.90512 0.16295 0.16478 0.23710 0.51545 0.24078 0.51588 0.23858 0.50641 0.19326 0.51121 0.23117 0.51665 0.24438 0.51668 0.24567 0.51594 0.25660 0.51596 0.25681 0.51567 0.25296 0.50492 0.18910 0.50443 0.19176 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 Br O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.028546 -0.264916 -0.206852 0.358510 0.339519 -0.383641 -0.369932 0.365006 -0.391779 -0.393872 -0.331288 -0.407791 -0.234548 -0.233477 -0.239925 0.322471 -0.775750 0.243770 0.245541 0.300328 0.257622 0.238971 0.237647 0.227459 0.227222 0.231372 0.305972 0.303814 0.00000 -6.82641906e-01 4.00131779e-02 7.88032760e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7351 0.1017 2.0030 2.6520 -98.2359 -104.5805 -111.1522 2.2796 10.1387 -3.9309 6.4203 0.0757 -6.4960 2.2796 10.1387 -3.9309 -219.6320 87.5495 51.7340 -90.7845 51.3824 63.3517 -43.9535 22.8884 17.1944 13.4650 -9111.3725 -909.5613 -400.9282 758.3928 556.6595 569.0490 24.9694 296.7582 25.2700 -1777.1168 -1798.2084 -211.1985 6.1464 92.8576 176.4190 0 -703.0192365 8.105E-9 3.355E-5 4.7733323,0.0562987,-4.829631,1.6948614,7.5378873,-2.9225131 C01 [X(C14H11Br1O2)] -0.6826419 0.0400132 0.7880328 @ -0.000027697 0.000017201 -0.000007635 -0.000049626 0.000039819 0.000073135 0.000011343 -0.000095606 0.000064409 -0.000043730 0.000003196 -0.000009606 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AuxInfo=1/0/N:15,13,14,9,10,6,7,11,12,17,5,4,8,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s5;s5;s6s8;s7s8;s9;s10;s13s14;s2s3;s1s16;s6;s7;s11;s12;s9;s10;s13;s14;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000262280 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.0525999999998 0 1 AuxInfo=1/0/N:15,13,14,9,10,6,7,11,12,17,5,4,8,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s5;s5;s6s8;s7s8;s9;s10;s13s14;s2s3;s1s16;s6;s7;s11;s12;s9;s10;s13;s14;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13371.inp" -scrdir="/scratch/" chk=000262280-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262280 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000051 0.062684 0.014580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.062640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.1066011105 193 447 193 59 59 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 28 28 28 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 0 280.0525999999998 AuxInfo=1/0/N:15,13,14,9,10,6,7,11,12,17,5,4,8,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s5;s5;s6s8;s7s8;s9;s10;s13s14;s2s3;s1s16;s6;s7;s11;s12;s9;s10;s13;s14;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.454312 0.000000 3.701097 2.361341 0.000000 7.363273 4.263565 5.360079 0.000000 8.808465 5.753635 6.756033 1.490802 0.000000 6.786422 3.781654 4.285663 1.420914 2.537031 0.000000 6.749370 3.682931 5.353491 1.423581 2.537736 2.434579 0.000000 4.692461 1.431720 2.964572 2.838210 4.329010 2.424733 2.434532 0.000000 9.747597 6.622130 7.257664 2.535118 1.422731 3.038342 3.770128 5.203754 0.000000 9.451283 6.575174 7.838377 2.535463 1.422795 3.769003 3.037667 5.207326 2.440661 0.000000 5.494326 2.532870 2.913407 2.479418 3.843351 1.410976 2.836017 1.414035 4.424331 4.965836 0.000000 5.445916 2.372970 4.342996 2.464459 3.831264 2.812280 1.405789 1.412137 4.950962 4.418075 2.461380 0.000000 11.103703 8.008700 8.650642 3.832768 2.465914 4.423592 4.955277 6.584156 1.410893 2.819794 5.821693 6.230551 0.000000 10.844691 7.969950 9.143853 3.833033 2.465945 4.954544 4.423087 6.587047 2.819680 1.410994 6.243621 5.815736 2.442026 0.000000 11.609411 8.609048 9.510958 4.346894 2.856092 5.226141 5.226179 7.185098 2.450108 2.450187 6.611037 6.601632 1.414327 1.414249 0.000000 2.917536 1.399232 1.249035 5.266940 6.741023 4.466934 4.930242 2.513293 7.444174 7.685440 3.064407 3.709727 8.850121 9.054278 9.579462 0.000000 2.028451 2.372975 2.453624 6.595062 8.084515 5.921997 6.048625 3.761881 8.868042 8.930946 4.538313 4.702349 10.271006 10.325510 10.939020 1.514513 0.000000 7.514586 4.679567 4.728534 2.179199 2.750836 1.095353 3.431152 3.411965 2.769462 4.056875 2.157964 3.907214 4.060758 5.028662 5.037591 5.153087 6.654278 0.000000 7.468419 4.534075 6.378974 2.184500 2.755933 3.432359 1.094918 3.422398 4.062543 2.772534 3.930559 2.161282 5.034204 4.064131 5.042113 5.855887 6.851821 4.345211 0.000000 5.341410 2.819094 2.239370 3.465732 4.717368 2.181212 3.926088 2.183928 5.091697 5.904321 1.090090 3.450657 6.463074 7.121577 7.367963 2.817192 4.327692 2.490193 5.020643 0.000000 5.226867 2.531293 4.807473 3.462325 4.721105 3.905970 2.185375 2.166012 5.904132 5.104703 3.442021 1.093925 7.125644 6.478110 7.378546 3.928448 4.593891 5.000821 2.508245 4.341106 0.000000 9.530625 6.374178 6.719011 2.749503 2.182788 2.769898 4.057038 5.013897 1.095966 3.437068 4.056148 5.024425 2.170502 3.915243 3.438284 7.039886 8.500110 2.288008 4.559095 4.554997 6.035911 0.000000 8.971825 6.288538 7.786120 2.750692 2.183287 4.055777 2.769254 5.021110 3.437358 1.096052 5.042520 4.055200 3.915414 2.170364 3.438207 7.483811 8.615603 4.553443 2.289539 6.042697 4.573481 4.349012 0.000000 11.861773 8.744690 9.178552 4.707106 3.454076 5.089720 5.895201 7.340528 2.173355 3.915499 6.458845 7.109570 1.095746 3.437099 2.179785 9.487282 10.939613 4.556990 6.037241 6.977926 8.037104 2.492419 5.011156 0.000000 11.424637 8.681646 9.991078 4.707484 3.454111 5.894146 5.088886 7.345130 3.915380 2.173415 7.123911 6.455917 3.437093 1.095745 2.179690 9.823175 11.030169 6.031244 4.559378 8.035231 6.997427 5.010984 2.492057 4.346012 0.000000 12.690294 9.704428 10.581912 5.442427 3.951625 6.296749 6.296718 8.280631 3.443599 3.443665 7.689820 7.680978 2.182730 2.182643 1.095533 10.670716 12.034142 6.044638 6.049029 8.420385 8.432441 4.342575 4.342387 2.515322 2.515182 0.000000 2.551497 2.496581 3.287413 6.709530 8.191424 6.229730 5.972533 3.907938 9.040549 8.964707 4.916788 4.581370 10.430347 10.364598 11.037216 2.181847 1.098021 7.068081 6.652156 4.903321 4.255108 8.727501 8.593520 11.135784 11.027320 12.130094 0.000000 2.550934 3.301243 2.632611 7.402568 8.879973 6.595123 6.972122 4.612135 9.552116 9.813264 5.187430 5.663310 10.962033 11.190581 11.719801 2.156578 1.097212 7.218482 7.819695 4.780370 5.621883 9.084581 9.565941 11.559022 11.941879 12.811010 1.829496 0.000000 C14H11BrO2 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 0 280.0525999999998 AuxInfo=1/0/N:15,13,14,9,10,6,7,11,12,17,5,4,8,16,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:28BrOO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s4;s2;s5;s5;s6s8;s7s8;s9;s10;s13s14;s2s3;s1s16;s6;s7;s11;s12;s9;s10;s13;s14;s15;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3420632 0.1036161 0.0994645 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= 7626 NPrTT= 38878 LenC2= 6675 LenP2D= 22036. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 6.26D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 187 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -702.742797680009 -702.662578892067 0.080218787942 -702.846554758832 -0.183975866765 -702.879494602483 -0.032939843652 -703.011454290378 -0.131959687895 -703.018317834957 -0.006863544579 -703.019062815513 -0.000744980557 -703.019223673183 -0.000160857670 -703.019244216617 -0.000020543434 -703.019246545645 -0.000002329028 -703.019246785114 -0.000000239469 -703.019246807865 -0.000000022751 -703.019246810254 -0.000000002388 -703.019246810411 -0.000000000157 -703.019246810420 -0.000000000009 -703.019246810418 0.000000000002 -703.019246810 16 6.906853979454e+02 -3.654172310931e+03 1.249361065064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030861. IVT= 132985 IEndB= 132985 NGot= 402653184 MDV= 227272919 LenX= 227272919 LenY= 227235229 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652707 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178906449. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 9.09D-15 1.15D-09 XBig12= 7.26D+02 1.60D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.09D-15 1.15D-09 XBig12= 1.12D+02 2.13D+00. 84 vectors produced by pass 2 Test12= 9.09D-15 1.15D-09 XBig12= 6.10D-01 8.72D-02. 84 vectors produced by pass 3 Test12= 9.09D-15 1.15D-09 XBig12= 4.60D-04 2.71D-03. 69 vectors produced by pass 4 Test12= 9.09D-15 1.15D-09 XBig12= 1.03D-07 2.72D-05. 14 vectors produced by pass 5 Test12= 9.09D-15 1.15D-09 XBig12= 1.21D-11 2.86D-07. 3 vectors produced by pass 6 Test12= 9.09D-15 1.15D-09 XBig12= 2.22D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.734 5.726 157.159 8.386 -5.923 92.912 500.618 13.788 352.870 18.255 -32.206 163.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1468.700S Wed Mar 7 18:40:44 2018 -18.83845 -18.78712 -10.06012 -9.98530 -9.97695 -9.92891 -9.92527 -9.92246 -9.92058 -9.91963 -9.91921 -9.91327 -9.91317 -9.91260 -9.91233 -9.91214 -1.03712 -0.96570 -0.80223 -0.78145 -0.77042 -0.72242 -0.69483 -0.68583 -0.68045 -0.65574 -0.60222 -0.57421 -0.54965 -0.54187 -0.52175 -0.48168 -0.47210 -0.44754 -0.43985 -0.43490 -0.41994 -0.41381 -0.40250 -0.39818 -0.39660 -0.39088 -0.37865 -0.37196 -0.35811 -0.34485 -0.33603 -0.33002 -0.32058 -0.30964 -0.30692 -0.30109 -0.26502 -0.25544 -0.24975 -0.24423 -0.24203 -0.23299 -0.20742 -0.11197 -0.06804 -0.05348 -0.04324 -0.03059 -0.01042 0.04120 0.04496 0.04795 0.05942 0.07774 0.09166 0.09831 0.10613 0.11869 0.12618 0.12711 0.13178 0.13633 0.14018 0.14781 0.15859 0.16443 0.17580 0.18767 0.19019 0.20702 0.20891 0.21246 0.23033 0.23713 0.24968 0.25871 0.26315 0.27355 0.27828 0.28364 0.29330 0.29697 0.29928 0.31757 0.32227 0.32737 0.33360 0.33892 0.34217 0.35253 0.35878 0.36261 0.37015 0.37363 0.37801 0.38390 0.38799 0.38957 0.39345 0.41349 0.41744 0.42157 0.42543 0.43329 0.44605 0.45041 0.45617 0.46325 0.47232 0.47761 0.48198 0.49341 0.49868 0.51950 0.53398 0.54378 0.57492 0.60627 0.61311 0.62012 0.62062 0.63038 0.63299 0.65600 0.68141 0.69257 0.70699 0.72151 0.75449 0.78129 0.79856 0.82305 0.88212 0.88857 0.89677 0.90527 0.91970 0.92424 0.93621 0.96299 0.98675 0.99360 1.02851 1.04358 1.05986 1.08176 1.11099 1.12217 1.16212 1.18104 1.19654 1.22549 1.25129 1.27556 1.30868 1.36864 1.45054 1.47799 1.64131 1.68783 6.18677 22.25496 22.34764 22.41833 22.52213 22.54829 22.56190 22.56411 22.58559 22.62041 22.67221 22.70185 22.70659 22.76122 22.78077 41.49120 41.50166 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 Br O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.028488 -0.264972 -0.206974 0.358503 0.339495 -0.383723 -0.369920 0.364870 -0.391759 -0.393816 -0.331231 -0.407839 -0.234516 -0.233481 -0.239909 0.322779 -0.775669 0.243821 0.245532 0.300322 0.257629 0.238956 0.237628 0.227447 0.227222 0.231368 0.305951 0.303803 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 Br O O C C C C C C C C C C C C C C 0.028488 -0.264972 -0.206974 0.358503 0.339495 -0.139903 -0.124388 0.364870 -0.152803 -0.156188 -0.030910 -0.150211 -0.007069 -0.006259 -0.008541 0.322779 -0.165916 0.00000 -7.34647021e-01 -2.39832741e-01 7.01332277e-01 3.15734040e+02 5.72615131e+00 1.57158953e+02 8.38640898e+00 -5.92252113e+00 9.29124405e+01 -6.1995 -3.0561 -0.0007 -0.0006 -0.0005 5.9946 16.8547 23.7264 42.4805 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 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 16.2683 23.7151 42.4722 68.6185 82.7535 87.3887 139.9740 161.7172 220.4672 241.0831 306.3259 350.7349 375.2141 405.6287 414.7000 424.6500 484.7201 503.4064 540.5554 552.3967 612.4876 626.5604 652.7442 700.5865 701.6366 719.3278 725.0740 766.7915 771.0774 837.2155 849.3522 852.7987 895.0885 903.1382 919.8973 962.8684 973.8541 978.1362 988.8812 994.1141 994.5529 1015.2297 1040.6046 1081.7647 1085.4564 1120.9969 1152.3066 1174.2900 1192.0916 1205.4703 1208.3323 1227.8709 1290.1898 1303.2326 1313.8576 1360.0847 1375.5720 1415.1713 1425.7128 1439.7745 1471.8663 1506.1379 1572.3261 1589.1851 1612.4021 1614.8631 1632.8126 3084.9788 3124.1721 3128.0744 3140.2160 3143.4593 3146.2702 3150.4693 3166.2435 3172.1619 3182.7823 3209.6268 5.3986 10.5329 8.6185 3.8255 5.4875 7.0768 7.4638 4.9916 5.6231 6.1952 5.5755 4.9224 4.1801 2.8475 2.9975 4.6068 5.7505 3.9138 5.6726 2.6144 6.6351 6.8247 6.0250 6.1404 1.7300 8.0101 3.3641 5.0685 2.0045 1.2872 1.2523 1.5506 1.8977 4.9060 1.4491 1.3583 1.4334 1.4036 4.5259 5.7085 1.3481 2.7892 1.8923 1.5679 1.6190 1.3313 2.4647 1.0525 1.1577 2.1948 1.3527 1.1965 3.0534 1.3308 1.4267 3.0229 9.2899 4.0019 1.1137 2.4140 2.1296 2.7919 6.2536 6.6552 6.0676 6.3862 10.8463 1.0559 1.0846 1.0875 1.0917 1.0902 1.0895 1.0960 1.1016 1.0964 1.1123 1.0944 0.0008 0.0035 0.0092 0.0106 0.0221 0.0318 0.0862 0.0769 0.1610 0.2121 0.3082 0.3568 0.3467 0.2760 0.3037 0.4895 0.7960 0.5844 0.9766 0.4700 1.4665 1.5786 1.5125 1.7757 0.5018 2.4420 1.0420 1.7558 0.7022 0.5316 0.5323 0.6644 0.8958 2.3577 0.7225 0.7419 0.8010 0.7912 2.6076 3.3239 0.7856 1.6938 1.2073 1.0810 1.1239 0.9857 1.9282 0.8551 0.9693 1.8791 1.1637 1.0628 2.9947 1.3317 1.4511 3.2946 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