Gaussian 09 GINC-KIMIK2063 CBGUSER 000062629 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.14619999999985 0 1 AuxInfo=1/0/N:19,20,17,18,9,10,11,12,7,8,13,14,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOOOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s3s5s13;s4s6s14;s13;s14;s17;s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12713.inp" -scrdir="/scratch/" chk=000062629.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000062629 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 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 17 17 18 18 19 19 20 7 9 8 10 11 15 12 16 15 16 9 11 21 10 12 22 23 24 25 26 27 28 29 30 14 15 17 16 18 19 31 20 32 20 33 34 1.4297 1.4336 1.4295 1.4335 1.4318 1.3672 1.4317 1.3672 1.2365 1.2367 1.4965 1.4901 1.0808 1.4964 1.49 1.0808 1.0823 1.0823 1.0823 1.0823 1.0958 1.0967 1.0959 1.0968 1.3949 1.4571 1.3949 1.4572 1.3949 1.3949 1.0871 1.3948 1.087 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 12 1 1 9 9 11 2 2 10 10 12 1 1 7 7 23 2 2 8 8 25 3 3 3 7 7 27 4 4 4 8 8 29 14 14 15 13 13 16 3 3 5 4 4 6 13 13 19 14 14 20 17 17 20 18 18 19 3 4 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 16 11 21 11 21 21 12 22 12 22 22 23 24 23 24 24 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 15 17 17 16 18 18 5 13 13 6 14 14 19 31 31 20 32 32 20 33 33 19 34 34 116.7521 116.7615 114.2746 119.037 120.8866 118.5834 114.1472 114.2822 119.0386 120.8926 118.58 114.1415 117.4559 117.436 119.0637 118.1701 114.8288 117.4853 117.4362 119.0693 118.1602 114.8156 109.5075 109.3719 108.8629 109.4867 110.8795 108.7077 109.5133 109.3559 108.8829 109.4888 110.8775 108.6975 121.3035 119.9931 118.7034 121.3018 119.9979 118.7003 124.2046 111.4624 124.333 124.1961 111.4735 124.3303 120.0026 120.6834 119.314 120.002 121.8887 118.1033 120.0009 119.9999 119.9992 120.0035 120.0231 119.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 15 15 15 11 11 16 16 16 12 12 11 11 21 21 1 1 1 9 9 9 21 21 21 12 12 22 22 2 2 2 10 10 10 22 22 22 15 15 17 17 14 14 17 17 14 14 15 15 13 13 18 18 13 13 16 16 13 13 31 31 14 14 32 32 17 17 33 33 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 15 15 12 12 12 16 16 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 27 28 5 13 8 29 30 6 14 23 24 23 24 3 27 28 3 27 28 3 27 28 25 26 25 26 4 29 30 4 29 30 4 29 30 16 18 16 18 3 5 3 5 19 31 19 31 4 6 4 6 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 179.9924 60.0121 -58.6349 0.0029 -179.9455 -180.0 60.0234 -58.6137 0.005 -179.9352 -4.772 -152.1849 145.542 -1.8709 126.3455 -113.7444 6.1975 59.6672 179.5772 -60.4809 -91.8699 28.0401 147.982 -4.7991 -152.1749 145.5064 -1.8695 126.3414 -113.7633 6.1661 59.6605 179.5558 -60.5149 -91.8689 28.0264 147.9558 -0.0066 179.9656 -179.98 -0.0077 -90.0256 90.0261 89.9481 -90.0002 0.0049 -179.9947 -179.9692 0.0312 149.9139 -30.0262 -30.0586 150.0012 0.0133 179.1023 179.9862 -0.9248 -0.0077 -179.9509 179.992 0.0488 -0.016 179.7834 -179.1391 0.6603 0.0132 -179.7863 179.9564 0.1569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9534 LenP2D= 30345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.54D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00156 0.00186 0.00917 0.00986 0.01253 0.01946 0.01986 0.02113 0.02149 0.02156 0.02158 0.02159 0.02172 0.02196 0.02235 0.02378 0.02418 0.03033 0.03143 0.03746 0.04279 0.04407 0.05624 0.05709 0.05756 0.05839 0.05939 0.07035 0.11003 0.11189 0.12510 0.13407 0.13566 0.14169 0.14434 0.15252 0.15843 0.15958 0.15960 0.16001 0.16013 0.16029 0.16034 0.16188 0.18789 0.19843 0.21783 0.21956 0.22024 0.22650 0.23855 0.24055 0.24663 0.24936 0.25014 0.25442 0.25494 0.27004 0.28005 0.29782 0.31494 0.33471 0.34042 0.34079 0.34136 0.34167 0.34234 0.34711 0.35110 0.35181 0.35248 0.35266 0.35313 0.35680 0.35713 0.35743 0.35797 0.35893 0.36096 0.36582 0.38158 0.39087 0.40363 0.40726 0.41229 0.42415 0.44882 0.46097 0.46556 0.47709 0.49198 0.50829 0.52812 0.87327 0.89078 RFO step: Lambda=-6.36531605D-09. 1 2 3 0.00404658 0.00000920 0.00000000 0.00000527 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.85731 2.86119 2.85496 2.85925 2.82114 2.63127 2.81769 2.65102 2.36699 2.36811 2.82667 2.85452 2.07311 2.82834 2.85442 2.07312 2.07200 2.07249 2.07341 2.07140 2.08717 2.08552 2.08846 2.08697 2.69480 2.83594 2.67394 2.82754 2.68008 2.66681 2.06840 2.66572 2.06599 2.67072 2.06912 2.06914 2.01682 2.00893 1.98617 1.98973 2.09551 2.07521 2.03295 1.98012 1.99273 2.11390 2.07259 2.02259 2.01007 1.99711 2.07153 2.08143 2.03237 2.00057 2.00298 2.08083 2.08385 2.02593 1.85045 1.90101 1.90839 1.96055 1.94177 1.90039 1.85430 1.89893 1.91714 1.95101 1.95036 1.89139 2.16018 2.08693 2.03579 2.11580 2.08171 2.08068 2.15746 1.94487 2.17876 2.13485 1.94332 2.20416 2.10622 2.07002 2.10690 2.10665 2.07189 2.10448 2.09132 2.09230 2.09955 2.09259 2.09187 2.09860 -2.89777 1.27207 -0.80273 -0.19970 3.00845 3.09549 0.99238 -1.07539 0.01218 3.11214 -0.03928 -2.70412 2.67004 0.00520 2.73071 -1.47798 0.65759 1.53637 -2.67233 -0.53676 -1.18305 0.89144 3.02701 -0.03932 -2.71467 2.68170 0.00635 2.88837 -1.32571 0.79756 1.69322 -2.52086 -0.39758 -1.03917 1.02993 -3.12998 -0.18013 3.06960 2.98783 -0.04563 -0.79496 2.41418 2.32098 -0.75307 0.03542 -3.11507 -3.08165 0.05105 2.71892 -0.46632 -0.53075 2.56719 0.02148 -3.13971 -3.01418 0.10782 -0.00037 3.13655 -3.13287 0.00405 0.01353 3.13851 -3.10811 0.01688 -0.02421 3.13405 3.12207 -0.00285 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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 -0.00001 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 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0.00002 0.00000 -0.00012 0.00002 0.00011 -0.00005 -0.00001 0.00006 0.00001 -0.00007 0.00006 -0.00003 0.00003 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00236 -0.00239 -0.00246 -0.00022 -0.00020 0.00157 0.00158 0.00160 -0.00032 -0.00028 0.00019 0.00001 0.00018 0.00000 0.00056 0.00064 0.00076 0.00051 0.00058 0.00070 0.00053 0.00061 0.00073 0.00003 -0.00002 0.00009 0.00004 -0.00034 -0.00037 -0.00036 -0.00034 -0.00036 -0.00036 -0.00037 -0.00040 -0.00039 0.00027 0.00022 0.00012 0.00007 -0.00133 -0.00131 -0.00119 -0.00117 0.00000 0.00001 -0.00014 -0.00012 0.00127 0.00131 0.00131 0.00135 -0.00009 -0.00005 -0.00013 -0.00009 -0.00004 -0.00002 -0.00006 -0.00004 0.00005 0.00006 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 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 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00008 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00039 -0.00042 -0.00041 0.00000 -0.00008 -0.00008 -0.00010 -0.00010 0.00006 0.00007 0.00009 0.00014 0.00002 0.00007 -0.00005 -0.00002 -0.00007 -0.00007 -0.00003 -0.00009 0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00006 0.00000 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00003 -0.00005 -0.00007 -0.00006 -0.00008 0.00001 -0.00007 0.00002 -0.00006 0.00009 0.00003 0.00008 0.00002 0.00007 0.00007 0.00009 0.00009 0.00003 -0.00001 0.00001 -0.00003 -0.00006 -0.00003 0.00000 0.00004 0.00000 -0.00002 0.00004 0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00003 0.00006 -0.00003 -0.00002 0.00003 0.00004 -0.00007 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00012 -0.00004 0.00010 -0.00004 0.00007 -0.00008 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 0.00007 -0.00015 0.00005 -0.00002 0.00000 0.00007 -0.00001 0.00000 -0.00003 -0.00002 0.00005 -0.00008 0.00011 -0.00010 0.00004 -0.00002 0.00004 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00011 0.00002 0.00009 -0.00007 -0.00001 0.00009 -0.00001 -0.00007 0.00008 -0.00003 0.00005 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00275 -0.00281 -0.00287 -0.00022 -0.00029 0.00149 0.00148 0.00150 -0.00026 -0.00022 0.00029 0.00015 0.00020 0.00006 0.00051 0.00062 0.00068 0.00044 0.00055 0.00061 0.00054 0.00065 0.00071 0.00002 0.00002 0.00003 0.00004 -0.00038 -0.00041 -0.00039 -0.00037 -0.00039 -0.00038 -0.00036 -0.00038 -0.00037 0.00022 0.00015 0.00006 -0.00001 -0.00132 -0.00138 -0.00116 -0.00122 0.00009 0.00004 -0.00006 -0.00011 0.00133 0.00138 0.00140 0.00144 -0.00006 -0.00006 -0.00012 -0.00012 -0.00010 -0.00005 -0.00005 0.00000 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 -0.00002 -0.00001 2.85727 2.86120 2.85497 2.85926 2.82115 2.63131 2.81775 2.65098 2.36696 2.36814 2.82671 2.85445 2.07312 2.82836 2.85440 2.07311 2.07203 2.07247 2.07340 2.07140 2.08717 2.08552 2.08846 2.08697 2.69480 2.83594 2.67390 2.82754 2.68008 2.66683 2.06840 2.66572 2.06598 2.67071 2.06912 2.06914 2.01670 2.00889 1.98628 1.98969 2.09558 2.07513 2.03293 1.98012 1.99270 2.11385 2.07256 2.02266 2.00992 1.99716 2.07151 2.08143 2.03245 2.00056 2.00298 2.08080 2.08382 2.02597 1.85038 1.90112 1.90829 1.96058 1.94175 1.90043 1.85431 1.89890 1.91714 1.95102 1.95036 1.89140 2.16007 2.08696 2.03588 2.11573 2.08169 2.08077 2.15744 1.94481 2.17885 2.13482 1.94338 2.20414 2.10621 2.07007 2.10687 2.10665 2.07191 2.10446 2.09132 2.09229 2.09956 2.09259 2.09186 2.09861 -2.90052 1.26925 -0.80560 -0.19993 3.00817 3.09698 0.99386 -1.07389 0.01192 3.11192 -0.03899 -2.70397 2.67024 0.00526 2.73122 -1.47736 0.65827 1.53681 -2.67178 -0.53615 -1.18251 0.89209 3.02772 -0.03931 -2.71465 2.68173 0.00639 2.88799 -1.32612 0.79717 1.69286 -2.52125 -0.39796 -1.03953 1.02954 -3.13035 -0.17991 3.06975 2.98789 -0.04564 -0.79628 2.41279 2.31982 -0.75430 0.03551 -3.11503 -3.08171 0.05094 2.72025 -0.46494 -0.52935 2.56864 0.02142 -3.13977 -3.01429 0.10770 -0.00047 3.13651 -3.13292 0.00405 0.01357 3.13855 -3.10806 0.01692 -0.02418 3.13409 3.12205 -0.00286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.019205 0.004048 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.645601e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 17 17 18 18 19 19 20 7 9 8 10 11 15 12 16 15 16 9 11 21 10 12 22 23 24 25 26 27 28 29 30 14 15 17 16 18 19 31 20 32 20 33 34 1.512 1.5141 1.5108 1.5131 1.4929 1.3924 1.4911 1.4029 1.2526 1.2532 1.4958 1.5105 1.097 1.4967 1.5105 1.097 1.0965 1.0967 1.0972 1.0961 1.1045 1.1036 1.1052 1.1044 1.426 1.5007 1.415 1.4963 1.4182 1.4112 1.0945 1.4106 1.0933 1.4133 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 11 12 1 1 9 9 11 2 2 10 10 12 1 1 7 7 23 2 2 8 8 25 3 3 3 7 7 27 4 4 4 8 8 29 14 14 15 13 13 16 3 3 5 4 4 6 13 13 19 14 14 20 17 17 20 18 18 19 3 4 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 16 11 21 11 21 21 12 22 12 22 22 23 24 23 24 24 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 15 17 17 16 18 18 5 13 13 6 14 14 19 31 31 20 32 32 20 33 33 19 34 34 115.5552 115.1035 113.7994 114.0032 120.0639 118.9006 116.4793 113.4525 114.1752 121.1177 118.7506 115.8859 115.1687 114.4259 118.69 119.2572 116.4463 114.6244 114.7625 119.2226 119.3957 116.077 106.023 108.9198 109.3428 112.331 111.2554 108.8845 106.2437 108.8009 109.8438 111.7846 111.7473 108.3688 123.7693 119.5726 116.642 121.2265 119.273 119.214 123.6131 111.433 124.834 122.3179 111.3443 126.2893 120.6777 118.6037 120.7167 120.7019 118.7108 120.5776 119.824 119.88 120.2954 119.8966 119.8553 120.2412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 15 15 15 11 11 16 16 16 12 12 11 11 21 21 1 1 1 9 9 9 21 21 21 12 12 22 22 2 2 2 10 10 10 22 22 22 15 15 17 17 14 14 17 17 14 14 15 15 13 13 18 18 13 13 16 16 13 13 31 31 14 14 32 32 17 17 33 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 11 11 11 15 15 12 12 12 16 16 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 27 28 5 13 8 29 30 6 14 23 24 23 24 3 27 28 3 27 28 3 27 28 25 26 25 26 4 29 30 4 29 30 4 29 30 16 18 16 18 3 5 3 5 19 31 19 31 4 6 4 6 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 -166.0298 72.8841 -45.9932 -11.4422 172.3717 177.3585 56.8593 -61.6154 0.6978 178.3124 -2.2505 -154.9346 152.982 0.2979 156.4584 -84.6821 37.677 88.0274 -153.1131 -30.754 -67.7838 51.0757 173.4348 -2.2531 -155.5393 153.6498 0.3636 165.4914 -75.9577 45.697 97.0144 -144.4347 -22.7799 -59.5403 59.0105 -179.3347 -10.3207 175.8752 171.1899 -2.6142 -45.5476 138.322 132.9825 -43.1478 2.0297 -178.4802 -176.5654 2.9247 155.7826 -26.7184 -30.4097 147.0893 1.2305 -179.8922 -172.6996 6.1777 -0.021 179.7113 -179.5003 0.232 0.7749 179.8235 -178.0813 0.9672 -1.3872 179.5679 178.8816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:19,20,17,18,9,10,11,12,7,8,13,14,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOOOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s3s5s13;s4s6s14;s13;s14;s17;s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.836518 0.000000 3.483930 7.702055 0.000000 6.486195 3.483782 4.452792 0.000000 5.035207 7.963899 2.301979 4.827214 0.000000 5.442194 5.035092 3.359193 2.301985 2.959381 0.000000 1.429668 8.906419 2.386491 6.117426 4.185599 5.085234 0.000000 7.646620 1.429545 6.472641 2.386405 7.010743 4.185543 7.641180 0.000000 1.433577 8.100274 3.034491 5.660401 5.035142 5.081282 1.496478 6.805666 0.000000 8.990196 1.433460 7.434608 3.034485 7.794441 5.035126 8.851228 1.496444 8.091241 0.000000 2.452750 8.455408 1.431794 5.469924 2.718905 4.049044 1.490105 7.272209 2.597935 8.388125 0.000000 6.635223 2.452680 5.271414 1.431670 5.599265 2.718914 6.571669 1.490018 5.936989 2.597906 6.023536 0.000000 5.751567 7.047488 2.334622 3.585882 2.384283 2.940465 4.708683 5.951998 5.124984 6.486469 3.663022 4.812715 0.000000 6.265963 5.751569 3.199198 2.334755 3.279444 2.384385 5.436704 4.708724 5.511123 5.125112 4.502416 3.663066 1.394911 0.000000 4.655372 7.500819 1.367220 4.161401 1.236546 2.775771 3.656369 6.403881 4.329247 7.190837 2.383623 5.099301 1.457150 2.486205 0.000000 5.879210 4.655252 3.441997 1.367185 3.478782 1.236690 5.364063 3.656301 5.225738 4.329204 4.469431 2.383608 2.486192 1.457158 2.909065 0.000000 6.618506 8.142339 3.164849 4.705247 3.243089 4.313229 5.397380 7.043930 5.945505 7.413249 4.459887 6.034228 1.394946 2.416002 2.453899 3.759879 0.000000 7.494381 5.755525 4.425372 2.706472 4.545002 3.561194 6.625829 4.807228 6.600067 4.831435 5.796290 4.113904 2.416043 1.394926 3.759904 2.453849 2.789655 0.000000 7.791528 8.145023 4.400622 4.900251 4.518825 5.059636 6.593616 7.110059 6.966881 7.213242 5.763321 6.317975 2.416095 2.789752 3.738626 4.246661 1.394883 2.415845 0.000000 8.178528 7.053853 4.914160 4.075027 5.048612 4.758021 7.131653 6.107404 7.255593 6.018760 6.329967 5.493054 2.789786 2.416012 4.246688 3.738524 2.415870 1.394817 1.394711 0.000000 2.170768 9.861739 2.948044 6.963950 4.731706 5.994019 1.080847 8.560211 2.226071 9.720680 2.169415 7.526520 5.175169 6.059708 4.192235 6.188738 5.613855 7.168552 6.795880 7.491333 0.000000 7.369064 2.170633 6.556442 2.947867 7.419702 4.731607 7.448683 1.080797 6.442426 2.225961 7.292806 2.169231 6.318810 5.175095 6.707336 4.192095 7.383254 5.312385 7.480040 6.542704 8.339853 0.000000 2.158036 7.018199 2.893552 4.670576 4.794534 4.273308 2.232544 5.726691 1.082259 7.027257 2.808445 4.876249 4.676703 4.816416 4.032173 4.361786 5.653035 5.882835 6.585320 6.685231 3.118422 5.380478 0.000000 2.157840 8.626708 3.840247 6.300421 5.980515 6.004794 2.222617 7.292731 1.082292 8.551606 3.519906 6.594708 5.827494 6.196715 5.179204 6.006998 6.505734 7.155505 7.424738 7.717877 2.524733 6.797829 1.823824 0.000000 9.247172 2.158251 7.319485 2.893526 7.432868 4.794647 8.976995 2.232568 8.378864 1.082251 8.358736 2.808591 6.069778 4.676734 6.890468 4.032131 6.920473 4.237219 6.631277 5.385674 9.820757 3.118260 7.338890 8.907072 0.000000 9.603736 2.157778 8.116164 3.840185 8.657207 5.980470 9.457478 2.222514 8.604613 1.082342 9.108709 3.519793 7.175023 5.827566 7.959981 5.179107 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2.455078 2.481681 3.830670 0.000000 7.624010 6.319484 4.298862 2.781139 4.851157 3.638369 6.307939 4.908697 6.548848 5.487839 5.746102 4.240718 2.454133 1.418235 3.858713 2.514290 2.818403 0.000000 8.444429 8.716485 4.714227 5.036547 4.370053 5.146199 7.070825 7.286369 7.726513 7.931814 6.106020 6.495798 2.455877 2.839235 3.795683 4.328598 1.411216 2.444313 0.000000 8.601309 7.671792 5.018099 4.183735 5.143234 4.842004 7.227546 6.252809 7.666066 6.752465 6.487158 5.649584 2.836046 2.458497 4.333195 3.814282 2.443916 1.410638 1.413283 0.000000 2.199827 7.329506 2.788232 5.308770 4.808331 4.568528 1.097041 6.415216 2.242115 7.886486 2.227778 5.501312 5.071585 5.293159 4.150671 4.816269 6.152950 6.489745 7.210058 7.349878 0.000000 7.074309 2.200786 6.003263 2.717043 7.884170 4.681949 6.216537 1.097046 5.637450 2.241239 6.835011 2.220813 6.184461 4.944534 6.704683 4.039686 7.253954 5.015097 7.301129 6.282461 6.159304 0.000000 2.215107 5.888779 3.337349 4.429078 4.746271 2.896202 2.239284 5.341282 1.096458 6.571937 2.800659 4.066415 5.108206 4.966751 4.241277 3.838972 6.480739 6.262966 7.514995 7.420610 3.163556 5.640774 0.000000 2.206468 5.588492 4.037814 4.769772 5.983736 4.079908 2.245824 5.117955 1.096712 6.498801 3.559027 4.250099 6.004994 5.724844 5.272063 4.619305 7.348478 6.882016 8.278572 8.070784 2.562006 5.114688 1.864426 0.000000 8.686990 2.208305 7.412159 3.518199 8.636058 5.033063 8.004307 2.246638 7.179779 1.097201 8.277496 2.833260 6.956593 5.580607 7.654492 4.615904 7.949269 5.405682 7.821248 6.645488 8.320752 3.169595 6.692255 6.909541 0.000000 9.287724 2.209119 8.048641 4.131365 9.575569 6.119695 8.514438 2.247696 7.787911 1.096138 8.970605 3.571929 7.695598 6.291752 8.463464 5.479280 8.618393 5.950427 8.369134 7.108410 8.599504 2.562415 7.542407 7.322893 1.860837 0.000000 3.024752 8.839276 2.125526 6.040439 2.833926 4.570467 2.183908 7.800264 3.501281 9.140337 1.104485 6.573842 4.197674 5.044870 2.812076 4.999790 5.015478 6.364644 6.343524 6.919877 2.569166 7.758241 3.819081 4.407518 9.314116 9.949943 0.000000 2.659659 7.907404 2.130276 5.318116 2.615704 3.380085 2.169887 7.020193 2.742405 8.248837 1.103612 5.633845 4.007965 4.602335 2.625234 4.186411 5.104235 6.017946 6.407332 6.792492 3.128540 7.218506 2.551486 3.820126 8.273696 9.173984 1.796353 0.000000 4.941564 2.940056 4.347956 2.122923 6.109278 2.644358 4.293206 2.177624 3.430271 3.477449 4.860403 1.105168 5.056441 4.084742 5.105204 2.687095 6.396174 4.829796 6.891351 6.216626 4.627317 2.596597 3.163901 3.159085 3.801701 4.395739 5.913812 4.991981 0.000000 6.288035 2.709684 5.240936 2.135620 6.485724 2.713120 5.681697 2.176558 4.813486 2.742906 5.909071 1.104379 5.262294 4.105313 5.582548 2.737757 6.502380 4.582001 6.806355 5.972639 6.174943 3.131209 4.208632 4.742008 2.544766 3.814844 6.984354 5.804606 1.791732 0.000000 7.389987 9.561417 3.790075 5.802499 2.718216 5.084824 6.124496 8.181082 7.029066 9.068199 4.873253 7.111327 2.164061 3.439303 2.640135 4.702812 1.094548 3.912859 2.183472 3.441234 6.350751 8.214636 6.867197 7.788166 8.976165 9.673854 4.830577 5.120834 7.202696 7.395820 0.000000 8.024747 5.558309 5.002653 2.427086 5.778963 3.876295 6.766208 4.185697 6.809314 4.575335 6.399773 3.772371 3.438843 2.167105 4.742298 2.698851 3.911484 1.093274 3.439139 2.180415 6.929911 4.332518 6.501436 6.997510 4.495921 4.957295 7.118873 6.655807 4.548583 4.108178 5.005859 0.000000 9.375486 9.747503 5.631384 6.104579 5.057236 6.217009 7.997795 8.312209 8.736005 8.903697 6.970680 7.571210 3.445006 3.934106 4.655734 5.422367 2.174850 3.438511 1.094929 2.181165 8.097751 8.295643 8.545520 9.308894 8.779304 9.282262 7.087996 7.278981 7.981100 7.873488 2.515798 4.348265 0.000000 9.626067 8.032669 6.080921 4.823116 6.219466 5.766105 8.243261 6.645999 8.640634 6.959546 7.558966 6.246749 3.930964 3.447656 5.427704 4.684769 3.438111 2.174075 2.180596 1.094942 8.317990 6.645804 8.397666 8.977862 6.840370 7.169875 7.990695 7.876767 6.924437 6.559421 4.350766 2.511931 2.517089 0.000000 0.3314259 0.2573293 0.1522440 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9566 LenP2D= 30448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.24D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -991.553659912764 -991.630067768381 -0.076407855618 -991.687157367650 -0.057089599269 -991.261678359464 0.425479008186 -991.842910104752 -0.581231745287 -991.866889873072 -0.023979768321 -991.871643192124 -0.004753319052 -991.872158770742 -0.000515578618 -991.872208818873 -0.000050048131 -991.872213829233 -0.000005010360 -991.872279288947 -0.000065459714 -991.872279023087 0.000000265860 -991.872279518944 -0.000000495857 -991.872279568607 -0.000000049662 -991.872279609647 -0.000000041041 -991.872279609998 -0.000000000350 -991.872279610029 -0.000000000032 -991.872279610067 -0.000000000037 -991.872279610 18 9.890586739556e+02 -5.360391224347e+03 1.859923184281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81572297e-01 -1.24034447e+00 -2.21213858e+00 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 8 8 8 8 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 1 1 1 0.022870625 0.055058194 0.024302040 -0.039380976 0.039002214 0.032257224 -0.010257883 -0.007972181 -0.025805663 -0.006125268 -0.015135618 -0.020307904 0.012997540 -0.001147457 0.019249133 0.007796764 0.020796700 0.019454851 -0.007359967 -0.030362764 -0.007933502 0.024363227 -0.015004309 -0.014731677 -0.016127541 -0.018258744 -0.018544445 0.008406333 -0.023730602 -0.017576397 0.012087278 0.009131372 0.015701920 -0.000911537 0.016179895 0.012915799 0.000063366 -0.008589205 -0.005370154 -0.010432781 -0.002147985 -0.006163346 0.000825954 0.004022141 0.012650947 0.005526111 -0.005131668 -0.000837671 0.007997957 -0.005940268 -0.001236733 -0.011302000 -0.011222420 -0.006951287 0.004436662 -0.009878636 -0.003845178 -0.007873698 -0.006419432 -0.003787361 0.012050953 0.002953882 -0.006485999 -0.003918181 0.010203340 -0.008622177 -0.009579072 0.000479626 0.004363006 0.003483758 0.004578091 -0.009271473 -0.000146227 -0.007856916 0.007317053 -0.007331664 0.001724146 -0.007744711 0.003581975 -0.003470134 0.006362575 -0.000286218 0.004079381 0.004409086 0.005922242 0.004197298 0.003441236 -0.002500836 0.002449167 0.005464147 0.005473523 0.000659386 0.000943419 -0.002727343 0.005885237 0.001128137 0.002447371 -0.005249839 -0.002277656 -0.004070445 -0.003881892 -0.002467238 0.055058194 0.013429667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.910192467254 -991.910211378738 -0.000018911484 -991.910210756464 0.000000622274 -991.910211517706 -0.000000761243 -991.910211543659 -0.000000025952 -991.910211556941 -0.000000013282 -991.910211557640 -0.000000000699 -991.910211557678 -0.000000000039 -991.910211557706 -0.000000000028 -991.910211558 9 9.874304250642e+02 -5.336046096982e+03 1.848865829578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.04125 0.19163 1.17459 0.81378 0.80144 0.27996 0.86655 0.80798 0.77810 0.10193 0.10051 0.12057 1.17460 0.81376 0.80114 0.27354 0.77147 0.89357 0.78373 0.11039 0.07571 0.11316 1.17440 0.81399 0.75582 0.56214 0.94962 0.90213 0.75600 0.18883 0.05042 0.21645 1.17440 0.81398 0.75572 0.56020 0.94347 0.91484 0.74800 0.18445 0.02416 0.21341 1.17443 0.81413 0.75899 0.52689 0.90654 0.94040 0.75273 -0.02570 0.15023 0.21827 1.17442 0.81413 0.75749 0.52675 0.92269 0.92070 0.75960 0.06070 0.05176 0.23165 0.51600 0.23929 0.51500 0.23398 0.51073 0.24590 0.51376 0.26921 0.51279 0.26464 0.51309 0.25771 0.51147 0.24894 0.50744 0.24374 0.51044 0.24529 0.50924 0.24956 0.51149 0.21885 0.51196 0.22011 0.51432 0.24363 0.51452 0.24562 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O 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 H H H -0.294260 -0.292244 -0.267455 -0.281175 -0.229280 -0.241865 -0.039042 -0.041403 -0.352108 -0.348419 -0.285211 -0.288344 0.209400 0.145826 0.154599 0.188926 -0.369790 -0.332629 -0.216912 -0.219886 0.244713 0.251020 0.243368 0.217027 0.222565 0.229203 0.239597 0.248820 0.244269 0.241196 0.269666 0.267924 0.242046 0.239857 0.00000 -1.57819564e+00 -1.59102301e+00 -1.22526066e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0114 -4.0440 -3.1143 6.4918 -117.5970 -116.6743 -118.0226 2.8573 -5.7981 2.4711 -0.1657 0.7570 -0.5913 2.8573 -5.7981 2.4711 -109.9275 -152.9902 37.9181 -11.1420 -73.1528 -15.9316 -24.6478 21.3354 -4.8001 -1.1738 -4339.3869 -3905.7861 -374.5643 246.1061 -260.9385 172.4029 128.1097 -209.6830 17.0320 -1808.3073 -784.4970 -747.2253 54.2157 -97.5095 89.4294 0 -991.9102116 7.47E-9 7.878E-6 -0.123199,0.5628433,-0.4396443,2.124353,-4.3107541,1.8372086 C01 [X(C14H14O6)] -1.5781956 -1.591023 -1.2252607 @ -0.000013900 -0.000003553 -0.000005349 -0.000001848 -0.000005652 -0.000006034 -0.000004476 0.000024013 -0.000009357 0.000016845 -0.000020466 0.000004017 -0.000002803 0.000012112 0.000002581 0.000004856 0.000002215 0.000005207 0.000013065 -0.000003335 0.000024680 0.000002243 -0.000004335 -0.000003325 -0.000005563 0.000012126 -0.000005095 -0.000006111 -0.000006691 -0.000004181 -0.000008015 0.000001511 -0.000003800 -0.000008084 0.000016222 -0.000000763 0.000002466 0.000001202 -0.000001331 0.000001819 -0.000007576 0.000001733 0.000007015 -0.000029330 0.000014395 -0.000021960 0.000010227 -0.000013818 0.000003045 0.000006930 0.000008284 0.000006043 0.000005852 -0.000001935 0.000001508 -0.000001907 -0.000002271 0.000006729 -0.000005034 0.000001294 -0.000001334 0.000006760 -0.000000411 -0.000000778 -0.000004789 -0.000004663 -0.000002084 0.000001043 0.000004329 -0.000003014 0.000000126 -0.000001140 0.000000332 -0.000004260 -0.000005174 0.000001097 -0.000005119 -0.000008703 0.000001446 0.000004738 0.000007059 -0.000002308 0.000005788 0.000003306 -0.000001392 -0.000002764 -0.000001145 -0.000003258 -0.000003706 -0.000003853 0.000004624 0.000002352 0.000004069 0.000001784 -0.000004861 -0.000001728 0.000007613 0.000000976 0.000003297 0.000004397 -0.000000817 -0.000000175 264.14619999999985 AuxInfo=1/0/N:19,20,17,18,9,10,11,12,7,8,13,14,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOOOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s3s5s13;s4s6s14;s13;s14;s17;s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000062629 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.14619999999985 0 1 AuxInfo=1/0/N:19,20,17,18,9,10,11,12,7,8,13,14,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOOOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s3s5s13;s4s6s14;s13;s14;s17;s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13796.inp" -scrdir="/scratch/" chk=000062629-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 000062629 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 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000108 0.000032 0.083226 0.029697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.355342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.8396464232 228 536 228 73 73 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:19,20,17,18,9,10,11,12,7,8,13,14,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOOOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s3s5s13;s4s6s14;s13;s14;s17;s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.639820 0.000000 3.745334 7.188333 0.000000 6.117090 3.769206 4.019536 0.000000 5.167098 8.855078 2.332096 5.456041 0.000000 4.737654 5.180253 2.825364 2.327681 3.785568 0.000000 1.512025 7.137064 2.399034 5.056266 4.218770 3.886929 0.000000 7.043290 1.510778 6.003079 2.401013 7.695209 4.197655 6.282748 0.000000 1.514077 6.149793 3.278164 4.734539 5.022529 3.558293 1.495811 5.545573 0.000000 8.412792 1.513052 7.270036 3.381551 8.747503 5.169210 7.697982 1.496696 6.901217 0.000000 2.532055 7.797162 1.492886 5.100820 2.756794 3.556303 1.510546 6.801689 2.604430 8.124519 0.000000 5.936066 2.525963 4.782415 1.491059 6.341268 2.721066 5.176446 1.510495 4.437213 2.618855 5.533197 0.000000 6.051968 7.425644 2.391254 3.693496 2.443040 3.028340 4.750091 6.078098 5.350419 7.016768 3.765120 4.954556 0.000000 6.280184 6.156138 2.964009 2.394748 3.651833 2.455352 4.997279 4.784572 5.270478 5.636103 4.370169 3.766133 1.426025 0.000000 4.869116 7.815396 1.392411 4.332819 1.252554 2.967799 3.678074 6.584855 4.440438 7.680133 2.441504 5.303484 1.500715 2.581628 0.000000 5.484629 4.941673 2.957560 1.402858 4.100189 1.253150 4.386072 3.700172 4.263285 4.660498 4.082559 2.442566 2.546507 1.496269 3.044561 0.000000 7.257352 8.604307 3.536324 4.835866 2.980868 4.396450 5.931745 7.206842 6.681533 8.039690 4.833481 6.201298 1.414986 2.455078 2.481681 3.830671 0.000000 7.624010 6.319485 4.298861 2.781139 4.851156 3.638369 6.307939 4.908696 6.548848 5.487838 5.746102 4.240718 2.454133 1.418234 3.858712 2.514289 2.818403 0.000000 8.444429 8.716485 4.714227 5.036546 4.370053 5.146198 7.070825 7.286368 7.726513 7.931813 6.106021 6.495798 2.455877 2.839235 3.795682 4.328597 1.411216 2.444312 0.000000 8.601309 7.671792 5.018099 4.183734 5.143233 4.842003 7.227546 6.252808 7.666066 6.752465 6.487158 5.649584 2.836046 2.458496 4.333194 3.814282 2.443915 1.410638 1.413282 0.000000 2.199828 7.329506 2.788232 5.308770 4.808331 4.568528 1.097042 6.415215 2.242115 7.886486 2.227778 5.501311 5.071584 5.293159 4.150671 4.816269 6.152950 6.489744 7.210058 7.349878 0.000000 7.074309 2.200786 6.003263 2.717043 7.884170 4.681949 6.216538 1.097046 5.637450 2.241238 6.835012 2.220813 6.184461 4.944534 6.704683 4.039685 7.253954 5.015097 7.301128 6.282461 6.159304 0.000000 2.215107 5.888779 3.337349 4.429078 4.746271 2.896202 2.239284 5.341282 1.096458 6.571937 2.800660 4.066414 5.108206 4.966751 4.241277 3.838972 6.480739 6.262966 7.514994 7.420610 3.163557 5.640774 0.000000 2.206468 5.588493 4.037813 4.769772 5.983735 4.079908 2.245824 5.117955 1.096712 6.498801 3.559026 4.250099 6.004993 5.724844 5.272063 4.619304 7.348478 6.882015 8.278571 8.070783 2.562005 5.114688 1.864426 0.000000 8.686990 2.208305 7.412159 3.518199 8.636058 5.033063 8.004307 2.246638 7.179779 1.097201 8.277496 2.833260 6.956593 5.580607 7.654492 4.615904 7.949269 5.405682 7.821247 6.645487 8.320751 3.169594 6.692254 6.909540 0.000000 9.287724 2.209119 8.048641 4.131365 9.575569 6.119695 8.514438 2.247697 7.787912 1.096138 8.970605 3.571930 7.695598 6.291752 8.463464 5.479280 8.618393 5.950427 8.369134 7.108410 8.599504 2.562415 7.542407 7.322893 1.860837 0.000000 3.024753 8.839276 2.125526 6.040438 2.833925 4.570467 2.183908 7.800263 3.501281 9.140337 1.104484 6.573842 4.197673 5.044870 2.812076 4.999790 5.015478 6.364643 6.343523 6.919876 2.569166 7.758242 3.819082 4.407518 9.314116 9.949943 0.000000 2.659659 7.907405 2.130276 5.318116 2.615704 3.380085 2.169886 7.020193 2.742405 8.248837 1.103611 5.633844 4.007964 4.602335 2.625235 4.186411 5.104235 6.017945 6.407332 6.792492 3.128540 7.218505 2.551486 3.820125 8.273696 9.173984 1.796352 0.000000 4.941564 2.940057 4.347955 2.122923 6.109277 2.644358 4.293206 2.177624 3.430271 3.477449 4.860403 1.105167 5.056440 4.084742 5.105204 2.687094 6.396173 4.829795 6.891350 6.216625 4.627316 2.596598 3.163900 3.159085 3.801701 4.395740 5.913812 4.991981 0.000000 6.288035 2.709684 5.240936 2.135620 6.485724 2.713120 5.681698 2.176558 4.813486 2.742906 5.909072 1.104379 5.262295 4.105314 5.582549 2.737757 6.502380 4.582001 6.806355 5.972638 6.174943 3.131209 4.208632 4.742009 2.544766 3.814844 6.984354 5.804606 1.791732 0.000000 7.389987 9.561417 3.790075 5.802499 2.718216 5.084824 6.124495 8.181081 7.029066 9.068198 4.873253 7.111327 2.164061 3.439303 2.640134 4.702812 1.094548 3.912859 2.183473 3.441234 6.350751 8.214636 6.867197 7.788166 8.976165 9.673854 4.830577 5.120834 7.202696 7.395820 0.000000 8.024747 5.558310 5.002653 2.427086 5.778962 3.876295 6.766208 4.185697 6.809315 4.575335 6.399773 3.772372 3.438843 2.167104 4.742297 2.698851 3.911483 1.093274 3.439138 2.180415 6.929910 4.332518 6.501436 6.997510 4.495921 4.957295 7.118872 6.655807 4.548583 4.108178 5.005858 0.000000 9.375487 9.747504 5.631383 6.104578 5.057236 6.217009 7.997795 8.312208 8.736005 8.903696 6.970680 7.571210 3.445006 3.934106 4.655734 5.422367 2.174850 3.438511 1.094929 2.181165 8.097751 8.295643 8.545520 9.308894 8.779304 9.282262 7.087996 7.278981 7.981099 7.873487 2.515798 4.348264 0.000000 9.626067 8.032669 6.080921 4.823116 6.219466 5.766105 8.243261 6.645999 8.640635 6.959545 7.558966 6.246749 3.930964 3.447655 5.427704 4.684769 3.438111 2.174075 2.180596 1.094943 8.317989 6.645803 8.397666 8.977862 6.840370 7.169875 7.990695 7.876767 6.924436 6.559421 4.350766 2.511930 2.517088 0.000000 C14H14O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:19,20,17,18,9,10,11,12,7,8,13,14,15,16,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:34OOOOO1O1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;;s13;s3s5s13;s4s6s14;s13;s14;s17;s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3314259 0.2573293 0.1522440 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= 11026 NPrTT= 57078 LenC2= 9566 LenP2D= 30448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.24D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -991.605454656486 -991.673762430844 -0.068307774358 -991.736983953601 -0.063221522757 -991.265566637660 0.471417315940 -991.877265611941 -0.611698974280 -991.906522195736 -0.029256583795 -991.909979990242 -0.003457794505 -991.910070826251 -0.000090836010 -991.910134478075 -0.000063651823 -991.910142891388 -0.000008413313 -991.910226721684 -0.000083830296 -991.910225969830 0.000000751854 -991.910226993602 -0.000001023772 -991.910227019709 -0.000000026107 -991.910227055716 -0.000000036007 -991.910227056008 -0.000000000292 -991.910227056121 -0.000000000112 -991.910227056126 -0.000000000005 -991.910227056 18 9.874302751456e+02 -5.336045758349e+03 1.848865609724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789221. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.57D+02 7.62D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.43D+02 2.02D+00. 102 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.14D-01 9.33D-02. 102 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 6.06D-04 1.97D-03. 80 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 8.18D-08 2.30D-05. 12 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 6.16D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.46D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.097 -9.219 204.695 1.543 13.257 102.669 357.014 -5.683 365.946 19.938 48.259 191.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2425.100S Sat Jun 3 01:16:56 2017 -18.82557 -18.81409 -18.79221 -18.78034 -18.77811 -18.76932 -10.04849 -10.04038 -9.97754 -9.97736 -9.96638 -9.96521 -9.96434 -9.95465 -9.95264 -9.95247 -9.93716 -9.93702 -9.93627 -9.93578 -1.02655 -1.01652 -0.98000 -0.96728 -0.94784 -0.93875 -0.81343 -0.73323 -0.72588 -0.69877 -0.69237 -0.62470 -0.61437 -0.60609 -0.58992 -0.56422 -0.54941 -0.53795 -0.52135 -0.49859 -0.47524 -0.47123 -0.46472 -0.44691 -0.44228 -0.43561 -0.43151 -0.41969 -0.41723 -0.40760 -0.40320 -0.40020 -0.38023 -0.36634 -0.36230 -0.35815 -0.35202 -0.34772 -0.34020 -0.33808 -0.33544 -0.32545 -0.31248 -0.29310 -0.28100 -0.27691 -0.26387 -0.25977 -0.25752 -0.24466 -0.23426 -0.23270 -0.22077 -0.10862 -0.07950 -0.03626 -0.02071 -0.00759 0.00471 0.01640 0.02557 0.07457 0.07620 0.07890 0.08718 0.09205 0.09389 0.09653 0.10432 0.10985 0.11522 0.11740 0.12482 0.13836 0.14222 0.14624 0.15199 0.16248 0.16828 0.18199 0.18706 0.19378 0.20430 0.20839 0.22489 0.23090 0.23403 0.24275 0.25209 0.25452 0.25934 0.26504 0.26760 0.26804 0.27884 0.28239 0.28910 0.29476 0.30277 0.30735 0.31009 0.31637 0.32764 0.33016 0.33391 0.34313 0.34818 0.35261 0.35613 0.36111 0.36819 0.37829 0.38374 0.38862 0.39196 0.39723 0.40292 0.40609 0.41401 0.41887 0.43466 0.43989 0.45457 0.45861 0.46853 0.47330 0.48631 0.49732 0.52696 0.54637 0.55161 0.58560 0.59890 0.60107 0.61809 0.63787 0.65699 0.66913 0.69453 0.71060 0.71854 0.72122 0.76010 0.76043 0.77101 0.77890 0.79843 0.81223 0.81950 0.84505 0.85064 0.85936 0.87126 0.88757 0.90784 0.91670 0.92091 0.93995 0.94899 0.96274 0.97561 0.99165 1.00777 1.01234 1.02618 1.04730 1.06264 1.09144 1.11125 1.11991 1.13087 1.14447 1.15779 1.17232 1.17532 1.21279 1.25517 1.27493 1.29636 1.29921 1.31435 1.44912 1.58803 1.59763 1.63648 1.67996 1.71242 1.79751 22.25410 22.38817 22.39695 22.46683 22.52954 22.53635 22.54524 22.55355 22.57666 22.59514 22.60367 22.65481 22.67747 22.75805 41.45569 41.46905 41.48881 41.49656 41.52645 41.57278 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O 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 H H H -0.294260 -0.292249 -0.267419 -0.281182 -0.229248 -0.241909 -0.039115 -0.041444 -0.352018 -0.348402 -0.285258 -0.288455 0.209390 0.145785 0.154534 0.189051 -0.369843 -0.332593 -0.216911 -0.219891 0.244748 0.251055 0.243350 0.217003 0.222596 0.229216 0.239619 0.248834 0.244273 0.241219 0.269692 0.267923 0.242049 0.239862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C C C C C C C C C -0.294260 -0.292249 -0.267419 -0.281182 -0.229248 -0.241909 0.205633 0.209610 0.108334 0.103410 0.203195 0.197037 0.209390 0.145785 0.154534 0.189051 -0.100150 -0.064670 0.025138 0.019971 0.00000 -8.20379134e-01 -2.16572982e+00 -1.07636749e+00 2.02096798e+02 -9.21894116e+00 2.04694738e+02 1.54342338e+00 1.32565581e+01 1.02668649e+02 -3.2286 0.0006 0.0007 0.0008 3.5683 4.1401 15.9772 26.2240 30.2659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5037 25.9810 30.1870 42.6588 46.5988 54.5451 76.1861 88.1022 95.7465 133.0865 144.6134 181.8277 215.0402 220.2415 259.9680 273.3258 277.0948 309.9736 354.3145 395.5862 400.2237 414.0915 437.1456 440.4511 532.2422 556.8386 640.2362 666.0883 675.2293 703.0111 730.6073 740.6822 780.6586 788.0591 793.6877 795.6339 802.3858 824.6040 888.5270 895.5826 896.3413 906.4493 914.1663 957.9981 969.5911 978.1578 1005.8558 1023.9216 1027.5706 1030.8872 1036.3189 1077.9591 1093.5342 1097.7280 1113.5516 1119.7598 1121.8221 1141.2701 1143.6620 1178.7834 1200.8585 1205.0346 1225.6796 1237.2587 1240.2478 1245.5360 1279.9844 1337.2281 1341.1272 1381.2635 1409.4642 1413.6345 1430.2772 1464.2291 1465.0507 1476.8421 1481.9552 1487.8313 1578.9256 1602.4812 1622.6356 1624.6181 3014.7376 3022.7657 3071.0707 3072.9614 3080.2164 3090.9071 3116.9171 3117.0996 3140.3120 3154.5464 3168.6990 3180.3733 3180.8287 3184.4167 5.6473 3.9565 4.0246 5.0944 4.7910 4.8693 5.1026 4.6531 4.9919 5.1340 5.1774 5.9640 6.5057 6.1297 5.1459 4.7889 5.8700 7.6401 8.2133 2.2378 2.4652 3.6591 5.0176 4.5524 5.1777 5.2607 6.5816 6.2827 6.8698 4.2110 7.3270 7.6452 3.6844 1.6825 4.4391 5.1713 5.1315 6.9315 1.1871 2.6779 1.2403 2.5396 3.6520 2.0379 1.8784 1.4029 1.3560 1.3997 2.0666 2.3250 3.6889 3.3546 1.4065 1.3784 1.3545 1.8348 1.3010 1.5545 1.5851 1.0620 1.2929 1.2998 3.2795 1.5635 1.5277 2.3523 1.5332 1.4320 1.4481 11.0203 2.0708 2.0390 2.2151 1.1219 1.1134 2.5750 1.2043 1.1855 7.2071 6.4375 11.5075 11.9628 1.0575 1.0578 1.0533 1.0529 1.1060 1.1047 1.0934 1.0940 1.0864 1.0911 1.0962 1.0984 1.1191 1.1195 0.0008 0.0016 0.0022 0.0055 0.0061 0.0085 0.0174 0.0213 0.0270 0.0536 0.0638 0.1162 0.1773 0.1752 0.2049 0.2108 0.2655 0.4325 0.6075 0.2063 0.2327 0.3697 0.5649 0.5203 0.8642 0.9611 1.5895 1.6423 1.8454 1.2262 2.3043 2.4712 1.3229 0.6156 1.6476 1.9288 1.9465 2.7769 0.5522 1.2655 0.5871 1.2294 1.7982 1.1020 1.0405 0.7908 0.8083 0.8646 1.2857 1.4558 2.3342 2.2966 0.9909 0.9786 0.9896 1.3555 0.9647 1.1930 1.2215 0.8695 1.0985 1.1120 2.9027 1.4101 1.3845 2.1500 1.4800 1.5087 1.5345 12.3878 2.4238 2.4007 2.6699 1.4172 1.4080 3.3090 1.5583 1.5461 10.5861 9.7398 17.8515 18.6031 5.6629 5.6947 5.8528 5.8578 6.1825 6.2180 6.2589 6.2628 6.3122 6.3972 6.4847 6.5461 6.6713 6.6888 0.4893 1.0416 0.2475 0.8499 2.4600 0.5949 0.2547 0.3448 11.9478 0.8602 1.5442 6.4871 1.6965 4.6841 8.6706 12.4251 12.0965 14.3409 12.4108 4.0118 2.8785 4.0989 4.1498 3.0254 0.1901 7.7680 3.2774 5.6611 2.9269 62.9130 8.8364 1.1186 15.6699 49.1567 32.4865 42.9195 7.5331 1.1294 4.0365 19.9030 3.8744 4.7364 6.0510 20.6455 14.1983 3.5076 1.7095 25.4094 72.5044 73.4567 146.8645 266.9152 7.8619 4.3371 15.3201 31.8694 14.4310 9.2438 13.3303 0.4052 4.5787 2.6239 152.2043 39.5026 26.3576 279.5984 34.1106 3.1378 4.5967 9.7151 3.6514 2.6820 7.7554 18.1516 1.8277 16.4445 2.9455 4.5238 24.9345 35.5989 255.8132 94.7942 13.6165 17.0165 21.5037 18.5278 12.9786 7.0086 0.1875 36.0403 1.6481 7.3223 10.5648 11.8592 27.1165 22.3526 8 8 8 8 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 1 1 1 0.13 0.03 -0.04 -0.08 -0.13 0.11 0.09 0.02 0.02 -0.04 0.00 -0.04 -0.11 -0.01 0.22 -0.03 0.06 -0.11 0.18 0.03 -0.04 -0.09 -0.11 0.06 0.10 0.04 -0.18 -0.02 -0.12 0.19 0.08 0.01 0.08 -0.05 -0.01 -0.04 -0.02 0.02 0.02 -0.02 0.03 -0.06 -0.03 0.01 0.10 -0.03 0.03 -0.08 -0.02 0.02 0.02 -0.02 0.04 -0.12 -0.02 0.03 -0.04 -0.01 0.04 -0.11 0.31 0.03 -0.04 -0.17 -0.17 0.05 -0.02 0.04 -0.20 0.17 0.06 -0.28 0.07 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