Gaussian 09 GINC-KIMIK2070 CBGUSER 000231474 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:12,14,13,8,7,11,9,6,5,10,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:30OOO1O1C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s3s5;s2s4s5;s2;s7;s9;s11;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21088.inp" -scrdir="/scratch/" chk=000231474.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 000231474 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 6 7 10 11 9 10 6 9 10 8 12 15 16 17 18 19 13 14 20 21 22 23 24 25 26 27 28 29 30 1.3412 1.4752 1.3829 1.4623 1.2159 1.2163 1.3737 1.4846 1.4623 1.4911 1.5125 1.1105 1.1013 1.1005 1.1099 1.1032 1.4992 1.5149 1.1054 1.1049 1.0979 1.0981 1.0997 1.098 1.1058 1.0957 1.0963 1.101 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 6 6 9 1 1 5 1 1 1 12 12 15 6 6 6 17 17 18 3 3 5 2 2 4 2 2 2 14 14 20 7 7 7 22 22 23 9 9 9 25 25 26 11 11 11 28 28 29 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 9 10 10 5 8 8 12 15 16 15 16 16 17 18 19 18 19 19 5 13 13 4 5 5 14 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 123.923 117.6892 125.5132 118.0519 116.3723 129.7184 105.9729 124.2827 102.5472 107.2919 108.4483 113.553 113.4351 110.9269 112.7487 111.2191 111.2265 108.1914 107.8514 105.2528 122.1327 121.2693 116.5803 120.0596 111.1317 128.7971 109.9223 100.6758 108.6475 113.4009 112.5546 110.9156 110.8228 111.9608 111.4148 107.9871 107.63 106.8126 111.4367 110.1393 112.5036 107.0359 108.7284 106.7427 111.412 110.9206 111.7884 107.3887 107.8363 107.2808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 11 11 10 10 10 9 9 10 10 6 6 10 10 6 6 9 9 1 1 1 5 5 5 1 1 1 15 15 15 16 16 16 3 3 3 5 5 5 2 2 2 20 20 20 21 21 21 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 7 7 7 10 10 11 11 11 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 8 12 15 16 4 5 14 20 21 1 8 1 8 3 13 3 13 2 4 2 4 17 18 19 17 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -1.6084 -179.7878 173.1831 -66.9467 52.9342 1.5827 -179.5471 78.9362 -161.1823 -44.6294 8.3613 -173.7572 -174.6274 3.2541 45.7587 -132.7311 -131.2974 50.2129 -159.8303 18.9151 17.4546 -163.8 4.9398 126.6717 -116.3564 -173.3654 -51.6334 65.3384 176.4533 -62.9105 56.6369 61.0364 -178.3274 -58.78 -66.8153 53.8209 173.3683 -10.6847 107.9505 -133.0991 167.8191 -73.5458 45.4047 172.8487 -67.5758 52.1136 61.0375 -179.387 -59.6976 -65.8998 53.6757 173.365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6285 LenP2D= 20864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.29D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00164 0.00337 0.00518 0.00562 0.00600 0.00881 0.01521 0.01756 0.01974 0.02079 0.02560 0.03538 0.05082 0.05368 0.05493 0.05624 0.05648 0.05677 0.05727 0.05829 0.05884 0.06959 0.07117 0.07297 0.07497 0.07882 0.11170 0.11654 0.13773 0.13816 0.15376 0.15794 0.15955 0.15986 0.16003 0.16005 0.16009 0.16020 0.16063 0.16184 0.16235 0.16325 0.22088 0.22691 0.23700 0.24657 0.24949 0.25079 0.25171 0.25541 0.26533 0.30068 0.30822 0.31149 0.32441 0.32527 0.32634 0.33002 0.33086 0.33153 0.33207 0.33313 0.33502 0.33580 0.33634 0.33730 0.33860 0.33877 0.33933 0.34035 0.34075 0.34162 0.34485 0.35704 0.36951 0.39544 0.48099 0.52927 0.56793 0.74824 0.83043 0.95363 0.97760 RFO step: Lambda=-4.66714179D-08. 1 2 0.00131475 0.00000074 0.00000054 0.00000003 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 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.59729 2.81654 2.66007 2.82179 2.40336 2.38319 2.65136 2.83406 2.80523 2.85656 2.88209 2.08420 2.09427 2.08231 2.08664 2.07971 2.88681 2.89533 2.08232 2.08623 2.08901 2.08519 2.08496 2.08736 2.08571 2.08060 2.09009 2.08427 2.08620 2.18084 2.02943 2.15852 2.04744 2.07246 2.20851 1.89354 2.18090 1.85371 1.88547 1.89244 1.97607 1.96009 1.89281 1.89377 1.92781 1.95320 1.90228 1.92852 1.85781 2.10708 2.07926 2.09669 2.12197 1.93872 2.22217 1.93916 1.80580 1.89428 1.95609 1.93960 1.92384 1.90872 1.94612 1.93156 1.89385 1.88818 1.89411 1.88647 1.90936 1.97381 1.88011 1.92471 1.88726 1.91393 1.93231 1.93871 1.88657 1.88715 1.90386 0.26958 -2.84947 2.71499 -1.44301 0.60495 0.05785 -3.10909 1.48895 -2.69213 -0.64869 0.31863 -2.84905 -2.92934 0.18616 0.59530 -2.52716 -2.43848 0.72225 -2.73128 0.38315 0.30936 -2.85940 -0.32504 1.75914 -2.45751 2.83866 -1.36035 0.70619 3.10851 -1.08013 1.03006 1.04223 3.13678 -1.03621 -1.10880 0.98574 3.09594 -0.70109 1.34152 -2.83708 2.42168 -1.81890 0.28569 3.07047 -1.13251 0.98556 1.05974 3.13994 -1.02518 -1.10153 0.97867 3.09675 0.00006 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00004 -0.00006 0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00007 0.00003 0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00004 0.00014 0.00001 -0.00013 0.00009 -0.00008 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00007 0.00002 0.00002 -0.00013 0.00008 0.00008 -0.00001 0.00000 0.00001 0.00004 -0.00007 0.00003 -0.00011 0.00006 0.00001 0.00006 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00007 -0.00002 -0.00007 0.00006 0.00000 -0.00001 0.00003 -0.00004 0.00003 -0.00002 -0.00062 -0.00045 0.00080 0.00080 0.00081 -0.00014 -0.00014 -0.00014 -0.00010 -0.00006 -0.00028 -0.00048 -0.00011 -0.00031 0.00059 0.00071 0.00041 0.00053 0.00001 0.00001 0.00018 0.00019 -0.00101 -0.00120 -0.00107 -0.00084 -0.00103 -0.00090 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00005 0.00003 -0.00057 -0.00061 -0.00053 -0.00068 -0.00072 -0.00064 0.00012 0.00007 0.00006 0.00008 0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00009 -0.00006 0.00000 0.00006 0.00000 -0.00003 -0.00008 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00006 0.00011 0.00003 -0.00017 0.00000 -0.00003 0.00003 0.00001 0.00010 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 -0.00007 0.00012 -0.00009 0.00010 -0.00004 0.00005 0.00000 -0.00005 0.00002 -0.00007 0.00005 0.00019 -0.00018 -0.00002 -0.00005 0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00006 0.00002 -0.00015 0.00013 0.00006 -0.00005 -0.00004 0.00001 -0.00001 0.00004 0.00024 -0.00010 -0.00012 -0.00011 -0.00008 0.00038 0.00035 0.00020 0.00014 0.00004 -0.00020 0.00019 -0.00050 -0.00011 0.00055 0.00079 0.00084 0.00108 0.00001 -0.00001 -0.00025 -0.00028 -0.00021 -0.00038 -0.00040 -0.00054 -0.00071 -0.00073 0.00042 0.00040 0.00040 0.00031 0.00029 0.00029 0.00040 0.00039 0.00038 -0.00116 -0.00109 -0.00093 -0.00139 -0.00133 -0.00117 -0.00009 -0.00007 -0.00009 0.00004 0.00005 0.00004 0.00005 0.00007 0.00005 0.00014 -0.00008 0.00002 0.00006 0.00000 -0.00006 -0.00015 0.00001 0.00007 0.00005 0.00000 0.00002 0.00001 0.00001 0.00004 -0.00007 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00025 0.00005 -0.00030 0.00010 -0.00010 0.00001 0.00002 0.00012 0.00002 -0.00006 -0.00006 -0.00003 -0.00009 -0.00005 0.00013 -0.00023 0.00018 0.00005 0.00003 0.00000 -0.00004 0.00007 -0.00014 0.00007 0.00008 -0.00011 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00022 0.00018 0.00006 -0.00006 -0.00001 -0.00003 0.00003 0.00002 -0.00038 -0.00054 0.00068 0.00069 0.00073 0.00023 0.00022 0.00006 0.00004 -0.00002 -0.00048 -0.00029 -0.00061 -0.00042 0.00114 0.00150 0.00125 0.00161 0.00002 0.00000 -0.00007 -0.00009 -0.00121 -0.00158 -0.00147 -0.00137 -0.00174 -0.00163 0.00043 0.00042 0.00041 0.00030 0.00030 0.00028 0.00044 0.00043 0.00042 -0.00172 -0.00170 -0.00146 -0.00207 -0.00206 -0.00181 0.00004 0.00000 -0.00003 0.00012 0.00009 0.00006 0.00010 0.00006 0.00003 2.59743 2.81646 2.66010 2.82185 2.40336 2.38313 2.65121 2.83406 2.80529 2.85661 2.88208 2.08421 2.09429 2.08232 2.08668 2.07963 2.88682 2.89533 2.08231 2.08624 2.08900 2.08519 2.08496 2.08738 2.08567 2.08060 2.09009 2.08426 2.08619 2.18087 2.02941 2.15876 2.04748 2.07216 2.20860 1.89343 2.18092 1.85374 1.88559 1.89246 1.97601 1.96003 1.89277 1.89369 1.92776 1.95333 1.90205 1.92871 1.85785 2.10711 2.07926 2.09665 2.12204 1.93859 2.22224 1.93924 1.80569 1.89427 1.95610 1.93963 1.92384 1.90873 1.94611 1.93158 1.89385 1.88818 1.89409 1.88648 1.90937 1.97381 1.88012 1.92449 1.88744 1.91399 1.93225 1.93870 1.88654 1.88717 1.90388 0.26920 -2.85001 2.71568 -1.44232 0.60569 0.05809 -3.10888 1.48901 -2.69209 -0.64871 0.31816 -2.84934 -2.92995 0.18574 0.59644 -2.52566 -2.43723 0.72385 -2.73126 0.38315 0.30929 -2.85949 -0.32626 1.75756 -2.45898 2.83728 -1.36208 0.70456 3.10894 -1.07971 1.03047 1.04253 3.13707 -1.03593 -1.10836 0.98618 3.09635 -0.70281 1.33982 -2.83854 2.41960 -1.82095 0.28388 3.07051 -1.13251 0.98553 1.05986 3.14003 -1.02512 -1.10143 0.97874 3.09678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.004882 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.931256e-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 1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 6 7 10 11 9 10 6 9 10 8 12 15 16 17 18 19 13 14 20 21 22 23 24 25 26 27 28 29 30 1.3744 1.4904 1.4076 1.4932 1.2718 1.2611 1.403 1.4997 1.4845 1.5116 1.5251 1.1029 1.1082 1.1019 1.1042 1.1005 1.5276 1.5321 1.1019 1.104 1.1055 1.1034 1.1033 1.1046 1.1037 1.101 1.106 1.1029 1.104 -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|-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 6 10 6 6 9 1 1 5 1 1 1 12 12 15 6 6 6 17 17 18 3 3 5 2 2 4 2 2 2 14 14 20 7 7 7 22 22 23 9 9 9 25 25 26 11 11 11 28 28 29 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 9 10 10 5 8 8 12 15 16 15 16 16 17 18 19 18 19 19 5 13 13 4 5 5 14 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 124.9528 116.2778 123.6739 117.3094 118.7431 126.5381 108.4917 124.9566 106.21 108.0293 108.4289 113.2208 112.3051 108.4497 108.5052 110.4555 111.9101 108.9926 110.4963 106.4446 120.7269 119.1328 120.1313 121.5801 111.0807 127.3208 111.1059 103.4648 108.5343 112.0759 111.1309 110.2277 109.3616 111.5046 110.6704 108.5097 108.1848 108.5243 108.0867 109.3984 113.0909 107.7225 110.2775 108.1318 109.66 110.7135 111.0801 108.0924 108.1255 109.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 6 11 11 10 10 10 9 9 10 10 6 6 10 10 6 6 9 9 1 1 1 5 5 5 1 1 1 15 15 15 16 16 16 3 3 3 5 5 5 2 2 2 20 20 20 21 21 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 6 6 7 7 7 10 10 11 11 11 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 8 12 15 16 4 5 14 20 21 1 8 1 8 3 13 3 13 2 4 2 4 17 18 19 17 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 28 29 30 28 29 30 28 29 15.4458 -163.2623 155.5577 -82.6781 34.6613 3.3148 -178.138 85.3104 -154.2478 -37.1671 18.2563 -163.2386 -167.8388 10.6662 34.1083 -144.7956 -139.7145 41.3817 -156.491 21.9527 17.7248 -163.8315 -18.6235 100.7914 -140.8047 162.643 -77.9421 40.4618 178.1045 -61.8871 59.0183 59.7157 179.724 -59.3706 -63.5295 56.4789 177.3842 -40.1695 76.8636 -162.5526 138.7518 -104.2151 16.3686 175.9249 -64.8883 56.4683 60.7183 179.9052 -58.7383 -63.1129 56.0739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:12,14,13,8,7,11,9,6,5,10,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:30OOO1O1C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s3s5;s2s4s5;s2;s7;s9;s11;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.785554 0.000000 3.222705 3.557675 0.000000 4.226398 2.253135 4.658911 0.000000 2.457697 2.347100 2.367003 2.417947 0.000000 1.341177 3.586775 3.047060 2.903989 1.373668 0.000000 1.475184 5.278222 2.700530 5.250711 3.047013 2.486608 0.000000 2.263358 4.221507 4.470677 2.750998 2.533349 1.491105 3.700324 0.000000 3.102418 2.650629 1.215900 3.661400 1.484606 2.541712 2.959230 3.924273 0.000000 3.727972 1.382886 3.505792 1.216254 1.462332 2.432017 4.496192 2.902740 2.504234 0.000000 6.110182 1.462261 4.985771 2.682728 3.711454 4.836986 6.710076 5.173261 4.095831 2.435129 0.000000 2.330944 6.750277 4.129800 6.486768 4.460438 3.632508 1.512511 4.504145 4.466078 5.870474 8.162813 0.000000 4.309911 2.792737 2.370303 4.098069 2.538387 3.715469 4.047388 4.994972 1.499188 3.022228 3.993237 5.470503 0.000000 6.735543 2.437737 5.773330 3.137658 4.374261 5.490250 7.301665 5.807369 4.716925 3.119016 1.514853 8.718021 4.194802 0.000000 2.093634 5.123320 2.088968 5.451396 3.125656 2.821404 1.110517 4.098530 2.765546 4.556508 6.573193 2.205294 4.009295 7.341186 0.000000 2.101710 5.033053 2.596163 5.150636 2.943986 2.746712 1.101281 4.075802 2.602570 4.341957 6.451165 2.196688 3.336177 6.851627 1.822008 0.000000 2.304261 5.302814 5.113911 3.802616 3.441657 2.168773 3.762110 1.100499 4.710469 3.983511 6.272772 4.192107 5.820653 6.868414 4.289919 4.285366 0.000000 3.072919 4.144071 5.060561 2.238379 2.830484 2.157165 4.437829 1.109931 4.283521 2.773925 4.889209 5.266720 5.079160 5.284375 4.940682 4.586932 1.790452 0.000000 3.000559 4.158896 4.734619 2.770962 2.910370 2.152148 4.372365 1.103245 4.284491 2.993941 4.968107 5.223611 5.438989 5.817846 4.529418 4.852566 1.781186 1.758804 0.000000 6.724973 1.989692 5.111565 3.691562 4.316930 5.518395 7.174226 5.988737 4.402977 3.245259 1.105359 8.663949 4.250084 2.201512 6.883588 6.927729 7.085677 5.836598 5.707887 0.000000 6.214123 2.095777 5.523696 2.459045 3.993682 4.892179 7.014136 4.921811 4.679388 2.610231 1.104925 8.404380 4.837175 2.190812 6.894200 6.894792 5.998952 4.604783 4.538158 1.820631 0.000000 3.319549 7.397093 4.416778 7.371908 5.202969 4.557609 2.161906 5.548872 4.924290 6.651629 8.841346 1.097948 5.803463 9.382271 2.565941 2.595572 5.284470 6.301161 6.240592 9.257925 9.173649 0.000000 2.609404 7.103263 4.850973 6.572243 4.780088 3.859497 2.176189 4.537364 4.955621 6.102380 8.462431 1.098111 5.809279 8.865751 3.122267 2.533446 4.096399 5.137445 5.405047 9.071303 8.683483 1.776503 0.000000 2.548165 7.144346 4.616859 6.758265 4.862417 3.863321 2.170628 4.489051 5.037089 6.218732 8.528209 1.099697 6.212540 9.213960 2.561876 3.107439 4.019440 5.380964 5.059074 9.021184 8.649212 1.773753 1.764583 0.000000 4.908412 3.738370 2.538939 5.189256 3.469639 4.541381 4.323160 5.915207 2.157890 4.087162 4.879594 5.653517 1.098032 5.059922 4.179811 3.543714 6.666990 6.083014 6.372002 4.960162 5.784538 5.779430 6.062985 6.462037 0.000000 5.073781 2.191561 3.021292 3.912025 2.921070 4.254168 4.992483 5.368555 2.147516 2.882098 3.146911 6.459192 1.105768 3.329293 4.866423 4.374445 6.312077 5.347371 5.652769 3.284976 4.111338 6.840266 6.811152 7.127966 1.771956 0.000000 4.324584 3.226794 3.169113 4.016382 2.751609 3.753051 4.165229 4.916398 2.169226 3.157388 4.300514 5.473318 1.095697 4.177838 4.409958 3.303904 5.682738 4.820140 5.527600 4.763053 5.101385 5.859525 5.603511 6.297558 1.782924 1.766727 0.000000 7.790728 3.397091 6.799758 3.995924 5.435354 6.521844 8.389144 6.730274 5.779386 4.124988 2.170073 9.805267 5.223042 1.096297 8.407204 7.947757 7.787558 6.154405 6.657966 2.570948 2.588978 10.476240 9.946501 10.281370 6.024919 4.293760 5.213077 0.000000 6.381486 2.767467 5.947749 2.635008 4.205001 5.139417 7.078059 5.285667 4.801318 2.936221 2.167470 8.409253 4.361934 1.100955 7.272947 6.625364 6.290378 4.601750 5.405808 3.111480 2.508551 9.143550 8.433270 8.904948 5.324561 3.714222 4.107526 1.770702 0.000000 6.807385 2.657863 5.524467 3.748758 4.447913 5.668785 7.166674 6.222473 4.476817 3.453121 2.174839 8.594499 3.637871 1.096425 7.206075 6.583314 7.261876 5.758431 6.365526 2.568444 3.105416 9.156590 8.748975 9.197312 4.364987 2.724487 3.592931 1.772106 1.769579 0.000000 1.2566616 0.4055876 0.3302691 -9.99213 -9.98729 -9.95409 -9.95260 -9.91104 -9.89032 -9.89014 -9.88763 -9.88317 -1.02239 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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 -18.81347 -18.79329 -18.74992 -18.74981 -10.02295 -9.99213 -9.98729 -9.95409 -9.95260 -9.91104 -9.89032 -9.89014 -9.88763 -9.88317 -1.02239 -1.00685 -0.97580 -0.93811 -0.75912 -0.72143 -0.69321 -0.67345 -0.64836 -0.60107 -0.58235 -0.53731 -0.52037 -0.49709 -0.46904 -0.44538 -0.43010 -0.42447 -0.40773 -0.40542 -0.39729 -0.39467 -0.37809 -0.37080 -0.36111 -0.35823 -0.35279 -0.34629 -0.33826 -0.33396 -0.33214 -0.32267 -0.31917 -0.29441 -0.28983 -0.28222 -0.25128 -0.22722 -0.21799 -0.19537 -0.06978 -0.05636 0.04415 0.05565 0.07085 0.08522 0.09118 0.09862 0.10805 0.11516 0.12450 0.13901 0.14716 0.15107 0.15851 0.15927 0.16675 0.17138 0.17677 0.17905 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 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AuxInfo=1/0/N:12,14,13,8,7,11,9,6,5,10,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:30OOO1O1C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s3s5;s2s4s5;s2;s7;s9;s11;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850144 0.000000 3.088229 3.775362 0.000000 4.265159 2.330508 4.803293 0.000000 2.480666 2.385014 2.411587 2.462540 0.000000 1.374428 3.636311 3.002471 2.934076 1.403037 0.000000 1.490449 5.375790 2.799490 5.209511 3.081251 2.541197 0.000000 2.343498 4.262864 4.414373 2.818957 2.585318 1.511629 3.772737 0.000000 3.078853 2.742024 1.271805 3.753726 1.499718 2.559499 3.009671 3.958270 0.000000 3.772376 1.407650 3.641320 1.261131 1.484462 2.466426 4.513452 2.960837 2.567866 0.000000 6.191485 1.493227 5.251861 2.742846 3.767262 4.898314 6.800975 5.222803 4.218100 2.464216 0.000000 2.411764 6.839454 4.242066 6.401475 4.501345 3.705022 1.525134 4.598404 4.529479 5.872151 8.229817 0.000000 4.402656 2.825474 2.417199 4.266041 2.623532 3.859916 4.071193 5.191028 1.527633 3.121215 4.054859 5.500094 0.000000 6.873228 2.494967 6.010630 3.331671 4.484832 5.648026 7.311597 6.041450 4.840362 3.234216 1.532143 8.678077 4.270435 0.000000 2.110779 5.386513 2.135533 5.636780 3.272490 2.987987 1.102910 4.315526 2.789238 4.755243 6.868797 2.206548 3.893650 7.493646 0.000000 2.119901 4.974845 2.844643 4.886640 2.859968 2.708045 1.108242 4.034501 2.680812 4.173482 6.349468 2.199372 3.398628 6.655443 1.793949 0.000000 2.342438 5.281356 4.855968 3.914030 3.436779 2.134614 3.815746 1.101912 4.645758 4.021325 6.283582 4.338983 5.988085 7.139433 4.363366 4.327038 0.000000 2.952853 4.506064 5.131688 2.604491 3.032026 2.161238 4.240411 1.104203 4.475550 3.114615 5.286833 4.942293 5.495441 5.875113 4.962900 4.294561 1.795951 0.000000 3.219568 3.937227 4.686188 2.563936 2.830234 2.176635 4.624850 1.100533 4.209276 2.800577 4.723884 5.576000 5.411866 5.729325 4.995533 4.871103 1.809591 1.765917 0.000000 6.842143 2.051881 5.486899 3.730749 4.412519 5.592439 7.395409 5.984755 4.610717 3.287728 1.101919 8.874917 4.383878 2.197892 7.312235 6.996801 6.996335 6.185342 5.402078 0.000000 6.261997 2.120505 5.781044 2.406949 4.013565 4.902213 7.084033 4.897908 4.780871 2.582822 1.103987 8.446246 4.882554 2.187647 7.237371 6.729161 5.939933 4.897937 4.253807 1.809483 0.000000 3.383069 7.441991 4.579768 7.217132 5.201412 4.609803 2.160082 5.630937 4.955847 6.595839 8.853696 1.105455 5.718993 9.210863 2.541919 2.555812 5.429614 5.951609 6.588716 9.458069 9.176673 0.000000 2.686984 7.069825 4.981202 6.301653 4.745765 3.847891 2.185731 4.505583 5.027532 5.968794 8.368304 1.103436 5.923103 8.706084 3.122996 2.542891 4.237923 4.615301 5.569712 9.120331 8.507011 1.792788 0.000000 2.650454 7.355109 4.614839 6.878336 4.991169 4.024863 2.175152 4.724168 5.084211 6.373212 8.757270 1.103312 6.225337 9.353939 2.558649 3.112035 4.233281 5.208925 5.645870 9.354991 8.897781 1.789022 1.791213 0.000000 4.705517 3.929238 2.598586 5.260981 3.422723 4.465307 4.016907 5.899022 2.145108 4.144965 5.134875 5.312255 1.104582 5.236697 3.744456 3.291912 6.585618 6.212674 6.248570 5.418749 5.982414 5.317155 5.813036 6.092704 0.000000 5.224914 2.668577 2.847681 4.607161 3.230515 4.560841 4.999497 5.798220 2.161444 3.430517 3.720139 6.466303 1.103710 4.034366 4.679092 4.434488 6.631402 6.168474 5.829130 3.782719 4.666383 6.688849 6.948417 7.112166 1.783397 0.000000 4.659629 2.701310 3.325025 3.826111 2.746583 3.981019 4.440324 5.162877 2.205710 2.884670 3.710011 5.793232 1.101006 3.593758 4.518237 3.603163 6.056742 5.246145 5.409000 4.239331 4.521241 6.057241 6.020608 6.611447 1.809771 1.785143 0.000000 7.908543 3.447190 7.062717 4.124054 5.529988 6.647147 8.400807 6.906469 5.918046 4.205383 2.170486 9.758506 5.331302 1.106027 8.584992 7.752380 8.003951 6.691487 6.500311 2.542066 2.544692 10.306732 9.757624 10.422025 6.276791 5.003040 4.663683 0.000000 6.496445 2.799368 6.092420 2.873276 4.285182 5.299834 6.964200 5.602504 4.849517 3.046290 2.181595 8.229408 4.369664 1.102947 7.303208 6.260357 6.699584 5.259937 5.420065 3.110088 2.514431 8.788929 8.130336 8.947692 5.298681 4.410369 3.517569 1.788146 0.000000 7.034294 2.738976 5.796055 4.032423 4.639804 5.923934 7.252515 6.558764 4.659177 3.646289 2.186993 8.638818 3.773531 1.103969 7.352861 6.513949 7.637185 6.456956 6.353293 2.550170 3.107519 9.050137 8.737737 9.376311 4.620233 3.440326 3.105146 1.789346 1.797614 0.000000 1.1583566 0.3939664 0.3240653 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6260 LenP2D= 20694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.55D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -690.289802776924 -690.245573401437 0.044229375488 -690.513362811960 -0.267789410523 -690.581642383559 -0.068279571598 -690.650368592345 -0.068726208787 -690.656220769934 -0.005852177588 -690.657014984996 -0.000794215063 -690.657153321325 -0.000138336328 -690.657158569681 -0.000005248357 -690.657134760018 0.000023809664 -690.657134475290 0.000000284727 -690.657135041071 -0.000000565781 -690.657135103880 -0.000000062809 -690.657135118012 -0.000000014132 -690.657135118453 -0.000000000441 -690.657135118568 -0.000000000115 -690.657135118575 -0.000000000008 -690.657135118560 0.000000000015 -690.657135119 18 6.883512127505e+02 -3.526365933288e+03 1.191912773200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41865466e-01 -1.64281016e-02 -6.03551057e-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 8 8 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 0.017034387 -0.008761718 -0.000127028 0.006264912 -0.018605737 0.008261811 0.044816754 -0.042566709 0.046456560 -0.020684903 0.064998252 -0.008273201 -0.004040562 -0.004627175 -0.000271071 -0.004003667 0.020613865 0.002443605 0.009599386 0.002854918 0.006745586 -0.014393450 0.023737937 -0.001020854 -0.037098409 0.028077098 -0.033550791 0.012977234 -0.037211805 0.003213384 -0.003243480 -0.004339857 0.008446752 0.009540602 -0.003474629 -0.003226434 -0.014029694 -0.014321549 -0.010940475 -0.004056529 0.005512880 -0.008542741 0.001459813 -0.000561979 -0.008293756 0.001091873 -0.003879350 -0.001304673 0.003145497 -0.005823012 -0.000360463 0.002742313 -0.002182185 0.003909516 -0.001831328 -0.000085289 0.001128076 -0.006022082 0.004308648 -0.000728877 -0.002741800 -0.000253491 -0.000689434 0.002255737 -0.004386276 -0.000973975 -0.001287043 0.001531514 -0.004071633 -0.001024833 0.000091174 0.003758892 0.004347141 -0.002368445 0.001530759 0.003272881 0.000869302 -0.000607374 0.000624110 0.004551557 -0.004788721 -0.005966391 0.000272809 0.001773181 0.000703750 0.002008818 0.000749315 0.000547781 -0.005979563 -0.000645936 0.064998252 0.014562094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.676353074200 -690.676362488861 -0.000009414661 -690.676362274870 0.000000213991 -690.676362532058 -0.000000257188 -690.676362535255 -0.000000003196 -690.676362537468 -0.000000002213 -690.676362537704 -0.000000000236 -690.676362537694 0.000000000009 -690.676362537703 -0.000000000009 -690.676362538 9 6.873947693246e+02 -3.491321761858e+03 1.175043740032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -18.816642 -18.799132 -18.752991 -18.747520 -10.027628 -10.001448 -9.990940 -9.958910 -9.954646 -9.922551 -9.897816 -9.896712 -9.894863 -9.891279 -0.999683 -0.991611 -0.941833 -0.921552 -0.751308 -0.714188 -0.690162 -0.671432 -0.648332 -0.594820 -0.583495 -0.534712 -0.519521 -0.495382 -0.460606 -0.439738 -0.424482 -0.420525 -0.404976 -0.397788 -0.393172 -0.387135 -0.377732 -0.366625 -0.361393 -0.355010 -0.353169 -0.346375 -0.341090 -0.336774 -0.332960 -0.324705 -0.309169 -0.297703 -0.290531 -0.277741 -0.250370 -0.228766 -0.216968 -0.196014 -0.086918 -0.063304 0.036849 0.043484 0.059985 0.083174 0.086636 0.096004 0.102625 0.109541 0.117716 0.130345 0.139764 0.146538 0.152056 0.156352 0.158866 0.164494 0.170212 0.176993 0.179105 0.185104 0.190114 0.195510 0.201349 0.205377 0.210813 0.215401 0.230526 0.247317 0.252016 0.254397 0.257990 0.270028 0.274520 0.277929 0.286028 0.289879 0.294118 0.309919 0.314569 0.329087 0.335497 0.347016 0.365016 0.370856 0.384569 0.395360 0.405281 0.429076 0.435489 0.445173 0.458607 0.467500 0.477517 0.494884 0.510732 0.526425 0.542121 0.550115 0.568071 0.615198 0.653048 0.700702 0.753565 0.772504 0.800663 0.805940 0.827560 0.846922 0.856777 0.873059 0.889597 0.895360 0.898731 0.918057 0.927640 0.946635 0.964568 0.994279 1.002368 1.024869 1.037650 1.065180 1.072852 1.075889 1.082969 1.088665 1.104538 1.115081 1.124832 1.140655 1.171277 1.178108 1.222975 1.247238 1.252092 1.274142 1.287394 1.337701 1.675453 1.689225 1.711686 1.786036 22.319662 22.485219 22.496112 22.548195 22.559781 22.613806 22.622865 22.624419 22.630923 22.708832 41.504859 41.527329 41.554726 41.577776 29.115576 29.115718 29.116907 29.116929 15.956496 15.957936 15.956862 15.959012 15.959622 15.953256 15.956217 15.954739 15.956823 15.954965 2.463151 2.559179 2.627003 2.801129 1.671227 1.565971 1.577183 1.518000 1.457635 1.636720 1.568204 1.592909 1.689857 1.615579 1.483093 1.163778 1.482281 1.438253 1.539621 1.431139 1.503832 1.290956 1.310060 1.474314 1.208995 1.211494 1.631309 1.332435 1.366247 1.329038 1.436268 1.395711 1.737225 1.747309 1.879926 1.959222 2.342803 2.388786 1.878248 2.360237 2.025690 2.153850 2.131883 2.239424 2.100885 1.218418 1.149528 1.077028 1.156111 1.277661 1.226262 1.117792 1.373487 1.134245 1.171295 1.503069 1.111135 1.028071 1.197393 1.151313 1.172075 1.148323 1.434687 1.303995 1.449130 1.865488 2.033628 1.689672 1.267575 1.921994 1.186105 1.383807 1.322355 1.603165 1.645751 1.302953 1.408848 1.720227 1.363010 1.830528 1.956911 1.602777 1.767017 1.882788 1.752223 1.804350 1.802986 2.203830 1.981534 2.000696 2.183651 2.498057 2.451052 3.147835 1.917073 2.361548 1.952166 2.055910 2.166694 3.004962 2.114723 2.091602 2.422801 2.661576 2.376459 2.747387 2.721897 2.674769 2.672750 2.700799 2.667103 2.864904 2.966137 2.922285 2.900790 2.743764 2.923536 2.953424 2.940581 2.773688 2.820737 2.839966 2.850481 2.560866 2.593605 2.619460 2.630089 2.630242 2.747494 2.682665 2.744585 2.654558 2.713263 2.702163 2.977049 2.841437 2.914851 2.694165 2.889400 2.896169 5.196271 5.046728 5.306204 5.426909 57.412215 57.405206 57.405636 57.402832 57.409093 57.381081 57.382553 57.389895 57.384546 57.390448 105.847297 105.846427 105.843885 105.840000 6.873947693246D+02 PT4631.400S Wed Jan 3 11:25:44 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 29 30 O O 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 -0.217685 -0.293746 -0.211316 -0.238286 -0.051646 0.309398 -0.254370 -0.792083 0.181881 0.178368 -0.260636 -0.708095 -0.803860 -0.687233 0.276881 0.213037 0.243908 0.274181 0.243204 0.219544 0.231063 0.215439 0.226751 0.234297 0.245371 0.283882 0.236266 0.224688 0.258581 0.222214 0.00000 -10.00145 -9.99094 -9.95891 -9.95465 -9.92255 -9.89782 -9.89671 -9.89486 -9.89128 -0.99968 -0.99161 -0.94183 -0.92155 -0.75131 -0.71419 -0.69016 -0.67143 -0.64833 -0.59482 -0.58349 -0.53471 -0.51952 -0.49538 -0.46061 -0.43974 -0.42448 -0.42053 -0.40498 -0.39779 -0.39317 -0.38713 -0.37773 -0.36662 -0.36139 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6.6016 -22.9051 1.0397 12.0345 3.4406 -12.3802 -3.4981 -1.8807 4.3796 -0.1342 4.4468 -2915.3777 -1014.4076 -328.8183 -39.2901 -38.3499 47.7386 -33.8175 -4.7777 -59.5050 -731.3595 -590.8234 -219.1637 -8.7871 -15.2360 1.3943 0 -690.6763625 4.542E-9 2.001E-5 8.9867464,-6.1663793,-2.8203671,3.4530827,-3.8448081,4.9081522 C01 [X(C10H16O4)] -0.169381 -0.0082338 -0.8278576 @ 0.000047003 -0.000012233 -0.000009482 0.000018605 0.000000425 0.000037839 0.000001533 -0.000011505 0.000010965 0.000015246 -0.000030126 0.000005521 0.000077513 -0.000001341 -0.000004911 -0.000076818 -0.000008178 -0.000027953 -0.000000457 0.000028484 0.000015130 -0.000015144 -0.000007698 0.000049528 -0.000052596 0.000015618 0.000015146 -0.000040011 0.000039032 -0.000007187 -0.000022734 0.000008104 -0.000038467 0.000001552 -0.000006077 0.000007423 -0.000006383 -0.000032430 0.000036485 -0.000006499 0.000000922 -0.000005652 0.000003585 -0.000000372 0.000003563 0.000005438 -0.000007515 0.000001960 0.000000011 0.000003153 -0.000016647 0.000006194 0.000006970 -0.000015206 -0.000004797 0.000004373 -0.000020960 0.000006232 -0.000001248 -0.000004988 0.000000591 0.000002210 -0.000001311 0.000000619 0.000000798 0.000003768 0.000001611 0.000001521 0.000006716 0.000002496 -0.000000799 0.000004377 0.000003519 0.000008704 -0.000018579 0.000019110 0.000007379 -0.000005253 0.000014473 -0.000000274 -0.000014468 -0.000000386 -0.000002639 -0.000008177 -0.000001257 -0.000003744 0.000000916 0.000001753 -0.000001513 -0.000000098 184.10459999999995 AuxInfo=1/0/N:12,14,13,8,7,11,9,6,5,10,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:30OOO1O1C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s3s5;s2s4s5;s2;s7;s9;s11;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000231474 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:12,14,13,8,7,11,9,6,5,10,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:30OOO1O1C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s3s5;s2s4s5;s2;s7;s9;s11;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8253.inp" -scrdir="/scratch/" chk=000231474-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 000231474 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000118 0.000038 0.119413 0.031581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.296922e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.2069130371 172 400 172 54 54 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 30 30 30 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 0 184.10459999999995 AuxInfo=1/0/N:12,14,13,8,7,11,9,6,5,10,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:30OOO1O1C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s3s5;s2s4s5;s2;s7;s9;s11;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850144 0.000000 3.088229 3.775361 0.000000 4.265159 2.330508 4.803292 0.000000 2.480665 2.385014 2.411586 2.462540 0.000000 1.374428 3.636310 3.002471 2.934075 1.403037 0.000000 1.490449 5.375790 2.799490 5.209511 3.081251 2.541197 0.000000 2.343498 4.262864 4.414373 2.818957 2.585318 1.511629 3.772737 0.000000 3.078853 2.742023 1.271805 3.753726 1.499717 2.559499 3.009671 3.958270 0.000000 3.772376 1.407649 3.641320 1.261131 1.484462 2.466426 4.513452 2.960838 2.567866 0.000000 6.191484 1.493226 5.251861 2.742846 3.767262 4.898313 6.800975 5.222803 4.218099 2.464215 0.000000 2.411764 6.839454 4.242066 6.401475 4.501346 3.705023 1.525135 4.598404 4.529480 5.872151 8.229817 0.000000 4.402655 2.825475 2.417198 4.266042 2.623532 3.859917 4.071194 5.191029 1.527633 3.121215 4.054859 5.500095 0.000000 6.873228 2.494967 6.010629 3.331671 4.484832 5.648025 7.311597 6.041450 4.840361 3.234215 1.532143 8.678077 4.270435 0.000000 2.110779 5.386513 2.135533 5.636780 3.272490 2.987988 1.102910 4.315526 2.789239 4.755243 6.868797 2.206548 3.893651 7.493646 0.000000 2.119901 4.974845 2.844643 4.886640 2.859967 2.708045 1.108242 4.034501 2.680812 4.173482 6.349468 2.199373 3.398629 6.655442 1.793949 0.000000 2.342439 5.281355 4.855969 3.914029 3.436779 2.134614 3.815746 1.101911 4.645758 4.021325 6.283582 4.338983 5.988085 7.139432 4.363367 4.327039 0.000000 2.952853 4.506064 5.131688 2.604490 3.032026 2.161238 4.240412 1.104203 4.475550 3.114615 5.286833 4.942293 5.495441 5.875113 4.962900 4.294561 1.795950 0.000000 3.219568 3.937227 4.686188 2.563935 2.830235 2.176635 4.624850 1.100533 4.209276 2.800578 4.723884 5.576000 5.411867 5.729325 4.995533 4.871103 1.809591 1.765917 0.000000 6.842143 2.051881 5.486899 3.730750 4.412520 5.592439 7.395410 5.984756 4.610717 3.287728 1.101919 8.874918 4.383879 2.197892 7.312236 6.996802 6.996335 6.185342 5.402078 0.000000 6.261997 2.120505 5.781044 2.406949 4.013566 4.902214 7.084033 4.897909 4.780871 2.582822 1.103988 8.446246 4.882554 2.187647 7.237372 6.729161 5.939933 4.897937 4.253807 1.809483 0.000000 3.383069 7.441991 4.579768 7.217133 5.201412 4.609804 2.160083 5.630937 4.955848 6.595840 8.853696 1.105455 5.718994 9.210863 2.541919 2.555813 5.429615 5.951609 6.588716 9.458070 9.176673 0.000000 2.686984 7.069824 4.981201 6.301652 4.745764 3.847891 2.185730 4.505582 5.027531 5.968794 8.368303 1.103435 5.923103 8.706083 3.122995 2.542891 4.237923 4.615300 5.569712 9.120331 8.507011 1.792788 0.000000 2.650455 7.355109 4.614840 6.878336 4.991169 4.024864 2.175152 4.724168 5.084211 6.373212 8.757270 1.103311 6.225338 9.353939 2.558648 3.112035 4.233282 5.208925 5.645870 9.354991 8.897781 1.789021 1.791212 0.000000 4.705517 3.929238 2.598585 5.260981 3.422723 4.465307 4.016907 5.899022 2.145108 4.144965 5.134874 5.312255 1.104581 5.236696 3.744457 3.291911 6.585618 6.212674 6.248570 5.418749 5.982414 5.317155 5.813035 6.092704 0.000000 5.224913 2.668578 2.847681 4.607162 3.230515 4.560841 4.999497 5.798220 2.161444 3.430517 3.720140 6.466303 1.103710 4.034366 4.679092 4.434487 6.631402 6.168475 5.829131 3.782720 4.666384 6.688849 6.948417 7.112166 1.783397 0.000000 4.659629 2.701310 3.325024 3.826110 2.746582 3.981019 4.440324 5.162877 2.205709 2.884669 3.710010 5.793232 1.101006 3.593758 4.518237 3.603163 6.056742 5.246145 5.409000 4.239331 4.521241 6.057241 6.020608 6.611447 1.809771 1.785143 0.000000 7.908543 3.447189 7.062717 4.124054 5.529988 6.647146 8.400807 6.906469 5.918045 4.205382 2.170486 9.758506 5.331302 1.106028 8.584992 7.752380 8.003950 6.691487 6.500311 2.542066 2.544692 10.306733 9.757624 10.422025 6.276791 5.003041 4.663683 0.000000 6.496444 2.799369 6.092420 2.873276 4.285182 5.299833 6.964200 5.602504 4.849517 3.046290 2.181595 8.229408 4.369664 1.102948 7.303208 6.260356 6.699583 5.259936 5.420065 3.110088 2.514432 8.788929 8.130335 8.947692 5.298680 4.410370 3.517569 1.788146 0.000000 7.034294 2.738976 5.796055 4.032423 4.639804 5.923934 7.252515 6.558764 4.659177 3.646288 2.186993 8.638819 3.773531 1.103969 7.352861 6.513949 7.637185 6.456956 6.353293 2.550170 3.107520 9.050137 8.737737 9.376311 4.620233 3.440327 3.105146 1.789346 1.797614 0.000000 C10H16O4 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 0 184.10459999999995 AuxInfo=1/0/N:12,14,13,8,7,11,9,6,5,10,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.1,12.1/rA:30OOO1O1C3C3CCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s1;s6;s3s5;s2s4s5;s2;s7;s9;s11;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1583566 0.3939664 0.3240653 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= 6786 NPrTT= 34272 LenC2= 6260 LenP2D= 20694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.55D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -690.303167053769 -690.378427624302 -0.075260570532 -690.382835358645 -0.004407734344 -690.112675712332 0.270159646314 -690.665613672306 -0.552937959974 -690.668801845461 -0.003188173155 -690.675457166029 -0.006655320569 -690.676276001476 -0.000818835447 -690.676340749353 -0.000064747877 -690.676348860933 -0.000008111580 -690.676327815577 0.000021045356 -690.676324223908 0.000003591669 -690.676328366735 -0.000004142827 -690.676328437171 -0.000000070435 -690.676328458391 -0.000000021220 -690.676328460388 -0.000000001997 -690.676328460554 -0.000000000166 -690.676328460565 -0.000000000012 -690.676328460579 -0.000000000013 -690.676328461 19 6.873949638598e+02 -3.491322215315e+03 1.175044009958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282498. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.85D-15 1.08D-09 XBig12= 2.77D+02 9.20D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.85D-15 1.08D-09 XBig12= 1.12D+02 2.54D+00. 90 vectors produced by pass 2 Test12= 6.85D-15 1.08D-09 XBig12= 2.41D-01 3.62D-02. 90 vectors produced by pass 3 Test12= 6.85D-15 1.08D-09 XBig12= 1.07D-04 7.82D-04. 49 vectors produced by pass 4 Test12= 6.85D-15 1.08D-09 XBig12= 6.06D-09 6.48D-06. 3 vectors produced by pass 5 Test12= 6.85D-15 1.08D-09 XBig12= 3.80D-13 6.78D-08. 2 vectors produced by pass 6 Test12= 6.85D-15 1.08D-09 XBig12= 1.89D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.763 -3.693 129.032 1.452 2.036 87.582 277.072 -7.665 240.372 13.877 26.247 152.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421.300S Wed Jan 3 11:31:43 2018 -18.81664 -18.79912 -18.75298 -18.74752 -10.02761 -10.00144 -9.99094 -9.95891 -9.95464 -9.92254 -9.89782 -9.89671 -9.89486 -9.89128 -0.99968 -0.99161 -0.94183 -0.92155 -0.75130 -0.71419 -0.69016 -0.67143 -0.64833 -0.59482 -0.58350 -0.53471 -0.51952 -0.49538 -0.46060 -0.43974 -0.42448 -0.42052 -0.40497 -0.39778 -0.39317 -0.38713 -0.37773 -0.36662 -0.36139 -0.35501 -0.35317 -0.34637 -0.34109 -0.33677 -0.33296 -0.32470 -0.30917 -0.29770 -0.29053 -0.27774 -0.25036 -0.22876 -0.21696 -0.19601 -0.08691 -0.06330 0.03686 0.04348 0.05999 0.08319 0.08665 0.09602 0.10264 0.10954 0.11771 0.13035 0.13977 0.14654 0.15206 0.15636 0.15887 0.16449 0.17022 0.17700 0.17911 0.18511 0.19012 0.19551 0.20135 0.20538 0.21081 0.21541 0.23052 0.24732 0.25204 0.25442 0.25801 0.27003 0.27453 0.27793 0.28604 0.28988 0.29413 0.30993 0.31457 0.32906 0.33550 0.34704 0.36503 0.37084 0.38458 0.39538 0.40529 0.42908 0.43550 0.44515 0.45859 0.46750 0.47754 0.49490 0.51076 0.52643 0.54214 0.55013 0.56810 0.61518 0.65305 0.70069 0.75358 0.77253 0.80069 0.80594 0.82756 0.84695 0.85681 0.87307 0.88960 0.89537 0.89873 0.91809 0.92765 0.94663 0.96457 0.99428 1.00237 1.02486 1.03767 1.06518 1.07285 1.07589 1.08297 1.08867 1.10454 1.11508 1.12485 1.14066 1.17128 1.17810 1.22300 1.24723 1.25210 1.27414 1.28738 1.33770 1.67545 1.68925 1.71168 1.78603 22.31967 22.48522 22.49611 22.54821 22.55979 22.61381 22.62287 22.62443 22.63093 22.70884 41.50486 41.52733 41.55473 41.57778 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 O O 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 -0.235776 -0.286694 -0.251081 -0.261429 -0.036322 0.308644 -0.246486 -0.752850 0.167187 0.160754 -0.259154 -0.686710 -0.735974 -0.669964 0.280672 0.210347 0.239366 0.262670 0.245889 0.222092 0.236651 0.213945 0.225485 0.235037 0.231630 0.261464 0.228515 0.218994 0.249141 0.223958 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 O O O O C C C C C C C C C C -0.235776 -0.286694 -0.251081 -0.261429 -0.036322 0.308644 0.244533 -0.004925 0.167187 0.160754 0.199589 -0.012243 -0.014366 0.022128 0.00000 1.68081914e-01 -1.36622910e-01 8.16894625e-01 1.73762602e+02 -3.69342276e+00 1.29032283e+02 1.45205780e+00 2.03618713e+00 8.75822840e+01 -11.5891 -6.7350 0.0009 0.0012 0.0014 3.8194 29.3760 35.2609 49.0034 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 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 29.1127 34.9013 48.9831 80.9948 84.9067 94.3309 129.5483 132.6725 158.6000 166.4138 189.6353 201.2383 212.6055 232.0994 251.6931 306.1697 325.0706 346.4978 374.9892 419.8821 434.1076 499.3778 503.9939 558.1181 602.9781 628.4786 719.8468 735.9979 786.8976 812.6623 827.7522 840.2758 935.9365 981.1522 990.1886 1011.3725 1016.9179 1031.2174 1038.8336 1049.8064 1092.9044 1112.5046 1137.0646 1152.0913 1212.1023 1222.2178 1255.6091 1278.5675 1283.6282 1354.4304 1356.3190 1370.3062 1387.8871 1396.4639 1399.2611 1440.7978 1445.3600 1448.1357 1450.0252 1455.0404 1461.9969 1463.8506 1471.6139 1482.9753 1484.4807 1520.1324 1563.6675 1605.8577 2987.0705 2990.8605 2995.5770 2998.6068 3007.7865 3029.6725 3071.5765 3085.0454 3091.2666 3092.7920 3093.0013 3096.1867 3107.5487 3116.5887 3117.2076 3128.3328 3.5229 3.0765 3.4383 2.9461 2.1813 1.5299 1.2178 2.0192 2.6824 1.6296 4.1081 5.6319 2.0995 1.6474 1.5932 3.3652 3.1194 3.2792 5.4815 3.2968 7.4285 3.2935 4.7431 3.5697 3.7005 4.1955 3.2805 6.6825 3.0108 1.3865 1.1145 2.9787 3.7590 2.9796 1.6820 1.9476 1.8801 4.8951 1.6571 1.9789 2.1494 2.2292 1.5132 1.6749 4.7477 6.2566 1.2158 1.2766 2.6357 1.2807 1.4661 1.2012 1.2332 1.2097 1.2521 1.1043 1.0736 1.0712 1.0950 1.0965 1.0407 1.0443 1.0875 1.0513 1.0754 5.8066 7.2273 8.8166 1.0606 1.0359 1.0373 1.0352 1.0369 1.0593 1.1021 1.0975 1.1028 1.0979 1.0980 1.0955 1.1020 1.1015 1.1059 1.1020 0.0018 0.0022 0.0049 0.0114 0.0093 0.0080 0.0120 0.0209 0.0398 0.0266 0.0870 0.1344 0.0559 0.0523 0.0595 0.1859 0.1942 0.2320 0.4541 0.3424 0.8248 0.4839 0.7098 0.6551 0.7927 0.9764 1.0015 2.1327 1.0984 0.5395 0.4499 1.2391 1.9401 1.6900 0.9716 1.1737 1.1455 3.0670 1.0536 1.2850 1.5126 1.6256 1.1527 1.3098 4.1097 5.5066 1.1294 1.2296 2.5588 1.3842 1.5890 1.3290 1.3996 1.3899 1.4444 1.3506 1.3215 1.3235 1.3565 1.3678 1.3106 1.3184 1.3877 1.3623 1.3963 7.9056 10.4115 13.3957 5.5757 5.4597 5.4844 5.4844 5.5268 5.7290 6.1261 6.1545 6.2088 6.1874 6.1887 6.1874 6.2703 6.3035 6.3312 6.3542 1.9074 0.9635 2.3488 0.0736 0.3874 0.3918 0.7117 1.2364 1.5587 5.8309 6.1517 2.1115 0.7530 2.0649 1.8692 6.4677 14.8269 1.9786 8.8636 1.5311 1.6472 3.5089 8.6008 1.8305 7.5476 19.1379 3.1424 10.5678 19.1479 0.3090 8.8324 4.0575 18.8433 51.6042 3.7196 25.7205 0.5443 473.2533 6.9077 23.0642 19.6221 14.0723 21.3690 27.2427 150.4246 115.2846 3.3918 47.4104 154.1041 1.9483 10.2415 42.4734 28.9667 32.9632 31.5679 63.2281 40.5380 4.5205 27.4188 24.5905 11.6844 18.1311 17.0012 13.1936 23.6665 295.3019 369.8107 143.0143 17.8260 21.1738 21.0491 6.1112 3.4811 34.7339 2.1426 42.7452 2.9458 3.9050 27.0089 7.5226 30.4861 26.2313 24.2981 11.0567 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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