Gaussian 09 GINC-KIMIK2033 CBGUSER 000237566 EM64L-G09RevD.01 9-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 288.2121999999998 0 1 AuxInfo=1/0/N:23,22,20,21,18,19,13,14,15,16,10,11,7,17,12,8,5,6,4,9,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.1,22.1/rA:45OO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s7;s1s3s4;s5;s5;;s10s12;s11s12;s8;s8;;s15s17;s16s17;s12;s1;s17;s21;s4;s7;s7;s10;s11;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5975.inp" -scrdir="/scratch/" chk=000237566.chk nprocshared=4 mem=7GB #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 000237566 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 16 16 16 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 4 4 4 5 5 6 7 7 7 8 8 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 9 21 6 9 5 6 9 24 10 11 7 8 25 26 15 16 13 27 14 28 13 14 20 29 30 18 31 19 32 18 19 22 33 34 35 36 37 23 38 39 40 41 42 43 44 45 1.3739 1.4646 1.2061 1.2046 1.5072 1.5377 1.5219 1.1306 1.4016 1.4044 1.5153 1.5049 1.1094 1.1146 1.4007 1.4046 1.3967 1.0888 1.3936 1.0948 1.4032 1.4056 1.4937 1.0882 1.089 1.3975 1.0896 1.3933 1.0923 1.4023 1.4061 1.4943 1.0878 1.0884 1.099 1.0976 1.1006 1.5139 1.1052 1.1048 1.0993 1.0972 1.0998 1.0961 1.1012 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 5 5 5 6 6 9 4 4 10 2 2 4 6 6 6 8 8 25 7 7 15 1 1 3 5 5 13 5 5 14 13 13 14 10 10 12 11 11 12 8 8 18 8 8 19 18 18 19 15 15 17 16 16 17 12 12 12 35 35 36 1 1 1 23 23 38 17 17 17 40 40 41 21 21 21 43 43 44 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 6 9 24 9 24 24 10 11 11 4 7 7 8 25 26 25 26 26 15 16 16 3 4 4 13 27 27 14 28 28 14 20 20 12 29 29 12 30 30 18 31 31 19 32 32 19 22 22 17 33 33 17 34 34 35 36 37 36 37 37 23 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.1249 112.906 109.8584 109.6823 111.0732 105.6252 107.4717 119.8836 120.4562 119.6585 121.314 122.3448 116.2376 110.6872 111.7279 108.6931 110.9276 109.1742 105.4482 120.4519 119.8845 119.6594 123.0868 107.2106 129.693 120.139 120.4264 119.4337 120.1298 119.7007 120.1656 119.3272 120.6903 119.9794 120.3545 119.598 120.0467 120.3886 119.606 120.0054 120.1104 120.2672 119.6193 120.173 119.6387 120.1822 119.3404 120.8356 119.8233 120.3818 119.5239 120.0941 120.3311 119.7535 119.9151 111.795 112.8275 110.7645 107.0318 107.0718 107.0391 109.9148 100.7133 108.346 113.4283 112.7734 110.8974 111.3381 112.8295 111.0681 107.0475 107.1833 107.078 111.4896 111.0863 111.6517 107.4395 107.8624 107.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 21 21 9 9 9 6 6 9 9 24 24 5 5 9 9 24 24 5 5 6 6 24 24 4 4 11 11 4 4 10 10 2 2 2 4 4 4 6 6 25 25 26 26 7 7 16 16 7 7 15 15 5 5 27 27 5 5 28 28 14 14 20 20 13 13 20 20 13 13 13 14 14 14 8 8 31 31 8 8 32 32 19 19 22 22 18 18 22 22 18 18 18 19 19 19 1 1 1 38 38 38 39 39 39 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 9 9 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 4 23 38 39 10 11 10 11 10 11 2 7 2 7 2 7 1 3 1 3 1 3 13 27 13 27 14 28 14 28 8 25 26 8 25 26 15 16 15 16 15 16 18 31 18 31 19 32 19 32 12 29 12 29 12 30 12 30 10 29 10 29 11 30 11 30 35 36 37 35 36 37 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 34 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -1.5685 179.4619 76.9166 -163.154 -46.7178 110.0708 -69.4658 -125.3441 55.1194 -7.4254 173.0381 144.0511 -39.5664 20.1317 -163.4857 -96.0915 80.2911 125.4667 -53.4114 -108.8955 72.2264 6.1852 -172.6929 -179.0153 1.3448 0.525 -179.115 179.096 -1.619 -0.4416 178.8434 -76.6062 159.2348 43.2875 107.0519 -17.1071 -133.0543 -118.0711 62.6773 6.5445 -172.7072 122.3239 -56.9278 -178.5609 2.0803 0.6924 -178.6663 178.7062 -2.1908 -0.5514 178.5516 -0.1996 -179.8752 179.4439 -0.2317 0.0321 179.9814 -179.2495 0.6998 -0.2096 179.4646 -179.5701 0.1041 0.2933 -179.6558 179.6584 -0.2906 -134.4132 -13.7111 106.2629 46.2305 166.9326 -73.0935 -0.3025 179.8706 179.0604 -0.7665 0.0188 179.8264 -179.0793 0.7284 -0.23 179.5959 -179.9254 -0.0995 0.3716 -179.4357 -179.9298 0.2629 -123.844 -3.4501 116.7902 56.462 176.856 -62.9037 171.9777 -68.2198 51.2498 60.1096 179.9121 -60.6183 -67.0134 52.7891 172.2587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14532 LenP2D= 45463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.95D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00036 0.00146 0.00234 0.00364 0.00570 0.00634 0.00717 0.00859 0.01479 0.01542 0.01572 0.01612 0.02030 0.02038 0.02058 0.02072 0.02080 0.02086 0.02095 0.02101 0.02106 0.02114 0.02114 0.02121 0.02157 0.02173 0.02442 0.03128 0.04617 0.04917 0.05178 0.05314 0.05610 0.05628 0.05839 0.06152 0.06284 0.06997 0.07152 0.07164 0.07235 0.07262 0.09919 0.11667 0.13402 0.13854 0.15427 0.15847 0.15938 0.15982 0.15983 0.15996 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16016 0.16039 0.16055 0.16085 0.16179 0.17897 0.19119 0.21573 0.21941 0.22018 0.22070 0.22908 0.22957 0.23107 0.24018 0.24194 0.24750 0.24919 0.24993 0.25036 0.25589 0.25830 0.26822 0.27517 0.29417 0.29987 0.30670 0.31088 0.31314 0.31733 0.32087 0.32541 0.32760 0.33023 0.33128 0.33193 0.33612 0.33638 0.33706 0.33769 0.33826 0.33959 0.33988 0.34061 0.34146 0.34375 0.34489 0.34629 0.34888 0.34935 0.34981 0.35018 0.35056 0.35427 0.36783 0.41477 0.41562 0.41603 0.41629 0.44962 0.45034 0.45078 0.45568 0.45577 0.45872 0.46483 0.50118 0.51912 0.84122 1.02431 RFO step: Lambda=-3.33138763D-08. 1 2 3 0.00506227 0.00001128 0.00000000 0.00000783 0.00000021 0.00000021 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.63737 2.82990 2.36835 2.35830 2.88787 2.94683 2.89315 2.09081 2.67422 2.68104 2.91043 2.88450 2.08382 2.09465 2.67507 2.68000 2.67107 2.07413 2.66218 2.06795 2.67844 2.68458 2.87032 2.07250 2.07287 2.67086 2.07312 2.66500 2.07024 2.67801 2.68381 2.87156 2.07277 2.07363 2.08978 2.08543 2.09125 2.89331 2.08178 2.08597 2.09115 2.08569 2.09049 2.08989 2.08393 2.08586 2.03015 1.91527 1.98869 1.90598 1.91341 1.85629 1.87923 2.10043 2.10976 2.07270 2.13271 2.13154 2.01894 1.97138 1.91661 1.84660 1.92539 1.91629 1.88419 2.10383 2.11025 2.06901 2.16325 1.90287 2.21668 2.10655 2.09001 2.08658 2.09919 2.08705 2.09688 2.05866 2.11711 2.10737 2.11045 2.08720 2.08551 2.11881 2.08268 2.08169 2.10573 2.08882 2.08859 2.10458 2.08481 2.09371 2.05735 2.11778 2.10805 2.11417 2.08478 2.08423 2.11549 2.08459 2.08311 1.94357 1.94752 1.93940 1.88357 1.86734 1.87897 1.93190 1.80686 1.89008 1.95907 1.94588 1.92422 1.94328 1.94546 1.94292 1.87958 1.86805 1.88105 1.91386 1.93293 1.93671 1.88813 1.88873 1.90228 -0.04124 3.07249 1.51428 -2.66632 -0.62375 2.00948 -1.10553 -2.12074 1.04743 -0.01894 -3.13395 2.01551 -1.12740 -0.18108 2.95919 -2.20813 0.93214 2.60591 -0.56463 -1.52329 1.58935 0.48918 -2.68136 -3.11541 0.03652 0.00016 -3.13110 3.11687 -0.03739 0.00144 3.13037 -1.01667 3.10934 1.08012 2.12624 -0.03094 -2.06015 -1.81982 1.30688 0.33251 -2.82398 2.40699 -0.74950 3.13682 0.00505 0.00978 -3.12199 -3.13438 -0.00664 -0.00740 3.12035 -0.00064 -3.13606 3.13063 -0.00479 -0.00261 -3.14126 -3.13147 0.01306 -0.00045 3.13497 -3.13241 0.00301 0.00208 3.14074 3.13409 -0.01043 -2.21891 -0.11291 1.98436 0.93258 3.03858 -1.14733 -0.00469 3.13829 3.12708 -0.01312 -0.00014 -3.14059 -3.12781 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0.00008 -0.00011 0.00002 0.00010 -0.00006 0.00000 0.00005 0.00004 -0.00005 0.00002 -0.00040 -0.00052 0.00005 0.00007 0.00005 -0.00009 -0.00041 -0.00008 -0.00040 -0.00008 -0.00039 0.00234 0.00184 0.00217 0.00167 0.00249 0.00198 -0.00004 -0.00017 0.00036 0.00023 -0.00009 -0.00022 -0.00030 -0.00020 0.00001 0.00012 0.00038 0.00018 0.00007 -0.00013 -0.00196 -0.00188 -0.00214 -0.00146 -0.00138 -0.00163 -0.00245 -0.00236 -0.00242 -0.00232 -0.00237 -0.00228 0.00017 0.00036 0.00007 0.00027 -0.00012 -0.00029 -0.00002 -0.00019 -0.00006 0.00004 -0.00017 -0.00007 -0.00010 0.00001 0.00010 0.00021 0.00003 -0.00007 -0.00015 -0.00026 0.00005 -0.00006 0.00023 0.00012 0.00288 0.00284 0.00290 0.00269 0.00265 0.00271 0.00000 0.00009 -0.00019 -0.00010 -0.00011 -0.00010 0.00006 0.00007 -0.00013 -0.00022 -0.00050 -0.00059 0.00018 0.00018 0.00055 0.00054 0.00685 0.00666 0.00686 0.00647 0.00628 0.00648 -0.00001 0.00001 0.00006 0.00001 0.00002 0.00008 -0.00006 -0.00004 0.00001 -0.00025 0.00037 0.00008 0.00003 0.00002 -0.00014 0.00019 -0.00002 0.00006 -0.00003 -0.00008 -0.00006 0.00003 0.00003 0.00009 -0.00010 -0.00003 0.00001 0.00006 -0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00001 -0.00005 0.00000 0.00006 0.00002 0.00006 -0.00005 -0.00001 0.00000 0.00000 -0.00005 0.00002 0.00006 -0.00013 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00007 0.00029 -0.00008 -0.00032 0.00028 -0.00009 -0.00018 0.00018 0.00000 -0.00020 -0.00006 0.00026 0.00011 0.00005 -0.00016 0.00012 0.00005 -0.00021 -0.00009 0.00009 0.00000 0.00009 -0.00016 0.00007 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00007 0.00008 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00005 0.00005 0.00002 0.00008 -0.00009 0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00023 0.00000 -0.00015 0.00005 -0.00003 -0.00010 -0.00006 -0.00015 -0.00018 0.00015 0.00015 0.00005 -0.00004 0.00005 0.00002 -0.00005 0.00000 0.00001 0.00007 0.00005 0.00000 -0.00002 -0.00006 -0.00005 -0.00063 -0.00065 -0.00009 -0.00003 -0.00012 -0.00114 -0.00087 -0.00140 -0.00113 -0.00139 -0.00112 -0.00205 -0.00202 -0.00215 -0.00212 -0.00203 -0.00200 0.00229 0.00227 0.00217 0.00215 0.00228 0.00226 0.00008 0.00015 -0.00018 -0.00011 -0.00014 -0.00012 0.00013 0.00015 0.00298 0.00270 0.00300 0.00295 0.00267 0.00298 0.00254 0.00224 0.00279 0.00248 0.00264 0.00234 -0.00025 -0.00017 0.00005 0.00012 0.00031 0.00035 0.00002 0.00005 0.00002 0.00001 -0.00005 -0.00005 0.00008 0.00003 0.00006 0.00001 0.00019 0.00019 0.00068 0.00069 -0.00024 -0.00019 -0.00073 -0.00068 -0.00660 -0.00638 -0.00661 -0.00609 -0.00587 -0.00610 -0.00006 0.00002 -0.00013 -0.00005 -0.00007 -0.00006 -0.00011 -0.00009 0.00000 -0.00008 -0.00014 -0.00022 0.00006 0.00005 0.00020 0.00018 0.00235 0.00230 0.00236 0.00221 0.00215 0.00222 -0.00085 -0.00080 -0.00083 -0.00072 -0.00067 -0.00070 -0.00101 -0.00096 -0.00099 2.63713 2.83027 2.36843 2.35833 2.88789 2.94668 2.89333 2.09079 2.67428 2.68101 2.91035 2.88444 2.08385 2.09468 2.67515 2.67990 2.67104 2.07413 2.66224 2.06793 2.67847 2.68456 2.87029 2.07251 2.07287 2.67081 2.07312 2.66506 2.07026 2.67807 2.68377 2.87155 2.07278 2.07362 2.08972 2.08545 2.09131 2.89317 2.08176 2.08596 2.09118 2.08571 2.09047 2.08989 2.08394 2.08587 2.03018 1.91520 1.98898 1.90590 1.91309 1.85656 1.87914 2.10025 2.10994 2.07270 2.13251 2.13148 2.01920 1.97149 1.91666 1.84644 1.92551 1.91634 1.88399 2.10374 2.11034 2.06901 2.16335 1.90270 2.21675 2.10657 2.09001 2.08656 2.09917 2.08706 2.09688 2.05866 2.11704 2.10745 2.11044 2.08721 2.08552 2.11883 2.08264 2.08170 2.10574 2.08877 2.08864 2.10459 2.08489 2.09362 2.05737 2.11777 2.10804 2.11415 2.08483 2.08420 2.11547 2.08460 2.08312 1.94380 1.94752 1.93924 1.88362 1.86731 1.87887 1.93184 1.80672 1.88991 1.95921 1.94603 1.92427 1.94324 1.94551 1.94294 1.87954 1.86805 1.88107 1.91393 1.93298 1.93671 1.88811 1.88868 1.90223 -0.04187 3.07184 1.51419 -2.66635 -0.62388 2.00833 -1.10640 -2.12214 1.04631 -0.02033 -3.13506 2.01346 -1.12943 -0.18323 2.95707 -2.21016 0.93014 2.60820 -0.56235 -1.52113 1.59150 0.49146 -2.67910 -3.11533 0.03667 -0.00002 -3.13121 3.11673 -0.03751 0.00157 3.13053 -1.01368 3.11204 1.08313 2.12920 -0.02826 -2.05718 -1.81728 1.30912 0.33530 -2.82150 2.40962 -0.74717 3.13657 0.00488 0.00982 -3.12187 -3.13407 -0.00629 -0.00738 3.12040 -0.00063 -3.13605 3.13058 -0.00484 -0.00253 -3.14123 -3.13141 0.01307 -0.00027 3.13516 -3.13173 0.00370 0.00184 3.14055 3.13336 -0.01111 -2.22551 -0.11930 1.97775 0.92649 3.03271 -1.15343 -0.00474 3.13831 3.12695 -0.01318 -0.00022 -3.14065 -3.12792 0.01483 -0.00290 3.13723 3.13755 -0.00551 0.00536 -3.13739 -3.13509 0.00534 -2.06157 0.03768 2.13867 1.07884 -3.10510 -1.00410 3.06518 -1.13549 0.97962 1.05601 3.13853 -1.02955 -1.11301 0.96951 3.08461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.022338 0.005063 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.079695e-07 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 4 4 4 5 5 6 7 7 7 8 8 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 9 21 6 9 5 6 9 24 10 11 7 8 25 26 15 16 13 27 14 28 13 14 20 29 30 18 31 19 32 18 19 22 33 34 35 36 37 23 38 39 40 41 42 43 44 45 1.3956 1.4975 1.2533 1.248 1.5282 1.5594 1.531 1.1064 1.4151 1.4187 1.5401 1.5264 1.1027 1.1084 1.4156 1.4182 1.4135 1.0976 1.4088 1.0943 1.4174 1.4206 1.5189 1.0967 1.0969 1.4134 1.097 1.4103 1.0955 1.4171 1.4202 1.5196 1.0969 1.0973 1.1059 1.1036 1.1066 1.5311 1.1016 1.1038 1.1066 1.1037 1.1062 1.1059 1.1028 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 5 5 5 6 6 9 4 4 10 2 2 4 6 6 6 8 8 25 7 7 15 1 1 3 5 5 13 5 5 14 13 13 14 10 10 12 11 11 12 8 8 18 8 8 19 18 18 19 15 15 17 16 16 17 12 12 12 35 35 36 1 1 1 23 23 38 17 17 17 40 40 41 21 21 21 43 43 44 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 6 9 24 9 24 24 10 11 11 4 7 7 8 25 26 25 26 26 15 16 16 3 4 4 13 27 27 14 28 28 14 20 20 12 29 29 12 30 30 18 31 31 19 32 32 19 22 22 17 33 33 17 34 34 35 36 37 36 37 37 23 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.3188 109.7369 113.9435 109.2046 109.6303 106.3576 107.6722 120.3457 120.8803 118.7569 122.195 122.1284 115.6766 112.9516 109.8134 105.8023 110.3164 109.7954 107.9564 120.5407 120.9086 118.5454 123.9453 109.0262 127.0066 120.6965 119.7486 119.5522 120.2749 119.5789 120.1422 117.9528 121.3017 120.7432 120.92 119.588 119.4911 121.3988 119.3287 119.2723 120.6496 119.6809 119.6671 120.5834 119.4511 119.9608 117.8778 121.3398 120.7824 121.133 119.4491 119.4179 121.2084 119.4381 119.3535 111.3585 111.5846 111.1192 107.9205 106.9906 107.6573 110.6897 103.5255 108.2939 112.2462 111.4906 110.2498 111.3416 111.4665 111.3211 107.6923 107.0314 107.7763 109.656 110.7485 110.9656 108.182 108.2165 108.9924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 21 21 9 9 9 6 6 9 9 24 24 5 5 9 9 24 24 5 5 6 6 24 24 4 4 11 11 4 4 10 10 2 2 2 4 4 4 6 6 25 25 26 26 7 7 16 16 7 7 15 15 5 5 27 27 5 5 28 28 14 14 20 20 13 13 20 20 13 13 13 14 14 14 8 8 31 31 8 8 32 32 19 19 22 22 18 18 22 22 18 18 18 19 19 19 1 1 1 38 38 38 39 39 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 9 9 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 4 23 38 39 10 11 10 11 10 11 2 7 2 7 2 7 1 3 1 3 1 3 13 27 13 27 14 28 14 28 8 25 26 8 25 26 15 16 15 16 15 16 18 31 18 31 19 32 19 32 12 29 12 29 12 30 12 30 10 29 10 29 11 30 11 30 35 36 37 35 36 37 17 33 17 33 17 34 17 34 15 33 15 33 16 34 16 34 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -2.3626 176.0408 86.7619 -152.7688 -35.7385 115.1345 -63.3423 -121.5096 60.0136 -1.0851 -179.5619 115.4801 -64.5955 -10.3752 169.5492 -126.5167 53.4077 149.3079 -32.3508 -87.2784 91.063 28.0281 -153.6306 -178.4999 2.0925 0.009 -179.3986 178.5832 -2.1422 0.0827 179.3573 -58.2507 178.1519 61.8865 121.8248 -1.7726 -118.038 -104.2679 74.8785 19.0514 -161.8021 137.9101 -42.9434 179.7265 0.2893 0.5602 -178.877 -179.587 -0.3805 -0.4238 178.7827 -0.0369 -179.6831 179.3718 -0.2743 -0.1493 -179.9812 -179.4198 0.7483 -0.0261 179.6204 -179.4741 0.1724 0.1191 179.951 179.5704 -0.5977 -127.1343 -6.4695 113.6956 53.433 174.0978 -65.7371 -0.2686 179.8109 179.1687 -0.7518 -0.0082 -179.9426 -179.2106 0.855 -0.1661 179.7544 179.7762 -0.3033 0.3035 -179.762 -179.6392 0.2953 -118.254 2.0271 122.4012 61.6867 -178.0322 -57.6581 175.6703 -65.0129 56.1751 60.546 179.8628 -58.9492 -63.7129 55.6039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 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AuxInfo=1/0/N:23,22,20,21,18,19,13,14,15,16,10,11,7,17,12,8,5,6,4,9,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.1,22.1/rA:45OO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s7;s1s3s4;s5;s5;;s10s12;s11s12;s8;s8;;s15s17;s16s17;s12;s1;s17;s21;s4;s7;s7;s10;s11;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.321978 0.000000 2.334598 3.305509 0.000000 2.384294 2.466773 2.490252 0.000000 3.694986 3.468669 3.002624 1.528197 0.000000 3.164386 1.253274 3.328438 1.559394 2.525197 0.000000 4.447334 2.448621 4.788664 2.623921 3.131381 1.540133 0.000000 5.706956 3.063104 5.568479 3.733103 3.800410 2.556442 1.526409 0.000000 1.395638 2.776904 1.247961 1.530987 2.564826 2.525812 3.931436 4.969419 0.000000 4.561005 4.694782 4.199626 2.554050 1.415138 3.583315 3.725266 4.404924 3.666165 0.000000 4.510763 3.712819 3.066447 2.563940 1.418746 3.127018 3.813386 3.994163 3.165209 2.438701 0.000000 6.431117 5.970363 5.211688 4.392116 2.864187 5.118790 5.245822 5.247496 5.222203 2.462865 2.467413 0.000000 5.870988 5.803733 5.155907 3.857751 2.458198 4.755417 4.754865 5.084585 4.862581 1.413471 2.819394 1.417369 0.000000 5.825462 5.038824 4.278861 3.857227 2.452087 4.416606 4.819299 4.730571 4.490717 2.809893 1.408765 1.420621 2.432030 0.000000 6.552020 4.191108 6.120808 4.311771 3.854252 3.528677 2.555344 1.415584 5.639819 4.160401 3.853828 4.468488 4.451972 4.165267 0.000000 6.361466 3.251722 6.186849 4.702978 4.955981 3.278001 2.562252 1.418195 5.696831 5.734980 4.948851 6.420558 6.410873 5.717203 2.435941 0.000000 8.313411 5.320481 7.656702 6.300744 5.969557 5.188187 4.394099 2.867714 7.384996 6.501071 5.572427 6.323195 6.662930 5.762012 2.465160 2.466050 0.000000 7.806231 5.184704 7.147407 5.593563 5.030584 4.742077 3.857710 2.457914 6.820477 5.346439 4.722855 5.111018 5.382737 4.764686 1.413357 2.813970 1.417143 0.000000 7.643407 4.457429 7.199756 5.895989 5.911924 4.555241 3.859305 2.456681 6.863547 6.640190 5.646537 6.877290 7.083100 6.161868 2.812332 1.410255 1.420214 2.430530 0.000000 7.916676 7.404076 6.585187 5.911008 4.383040 6.587138 6.605508 6.419117 6.697787 3.860493 3.857522 1.518905 2.559885 2.555645 5.423262 7.535319 7.001583 5.769988 7.782688 0.000000 1.497518 4.306852 2.773920 3.784135 4.971694 4.461246 5.832331 7.014309 2.458379 5.881077 5.573412 7.559142 7.112010 6.853921 7.901154 7.514469 9.498374 9.090909 8.753607 8.995443 0.000000 9.756039 6.708996 8.944246 7.749937 7.321273 6.663372 5.913650 4.387253 8.779084 7.818026 6.767819 7.304809 7.809389 6.760856 3.862834 3.858136 1.519567 2.560750 2.556373 7.744113 10.893275 0.000000 2.491358 5.608713 3.340628 4.550562 5.459970 5.571961 6.895738 8.107185 3.236503 6.145200 6.077463 7.743579 7.255195 7.191706 8.833511 8.759194 10.598121 10.050048 9.980862 9.083844 1.531071 11.989381 0.000000 2.405727 3.168129 3.292577 1.106408 2.161454 2.151199 2.782072 4.139017 2.143945 2.613142 3.461890 4.865649 4.024785 4.613356 4.728448 5.195054 6.878519 6.101606 6.465698 6.358605 3.892842 8.367145 4.546903 0.000000 4.608747 3.326001 5.031265 2.615857 2.842357 2.176992 1.102710 2.171339 4.102692 3.019259 3.777448 4.757538 4.036044 4.624646 2.661190 3.449416 4.886758 4.063862 4.614907 6.089934 6.081641 6.380681 6.954394 2.483233 0.000000 4.642688 2.736735 5.402247 3.295521 4.094027 2.128481 1.108443 2.169000 4.437794 4.637243 4.859010 6.323855 5.740879 5.916502 3.366258 2.762019 4.886310 4.556010 4.128103 7.684250 5.964668 6.377903 7.128494 3.225572 1.788368 0.000000 4.473561 5.013625 4.657709 2.756521 2.179154 3.823349 3.823863 4.759473 3.891626 1.097581 3.436152 3.451241 2.175531 3.907406 4.656414 6.116977 7.088302 5.940148 7.137643 4.734165 5.838185 8.461512 6.050380 2.348891 2.948698 4.544161 0.000000 4.376935 3.224896 2.645380 2.767083 2.177869 3.022150 3.971880 4.060313 3.002396 3.431367 1.094314 3.455755 3.913664 2.174947 4.158309 4.736760 5.501569 4.908593 5.402482 4.729768 5.268770 6.656920 5.923150 3.829440 4.224228 4.936176 4.342314 0.000000 6.645038 6.758513 6.123987 4.728306 3.446706 5.644606 5.478485 5.831325 5.759412 2.175209 3.916072 2.177663 1.096721 3.429712 5.106584 7.201923 7.344930 5.993609 7.850006 2.767773 7.896078 8.443282 7.931441 4.697235 4.619571 6.391082 2.496338 5.010333 0.000000 6.578523 5.558978 4.774633 4.730779 3.441198 5.131601 5.577552 5.270363 5.197972 3.906782 2.168334 2.178367 3.427904 1.096914 4.650266 6.068289 5.822835 4.966728 6.308577 2.755585 7.484047 6.628578 7.834610 5.583001 5.516241 6.670579 5.004306 2.495612 4.339477 0.000000 6.419282 4.579199 6.008005 4.072261 3.358609 3.678003 2.758254 2.178381 5.488222 3.337526 3.524877 3.674775 3.496560 3.672891 1.097047 3.433054 3.453042 2.176231 3.909268 4.628084 7.823087 4.735904 8.596946 4.371163 2.425845 3.671710 3.818533 4.105658 4.058067 4.322406 0.000000 6.062546 2.910542 6.122383 4.776628 5.341293 3.232135 2.763905 2.176984 5.586765 6.233360 5.436881 7.165349 7.078100 6.386097 3.429647 1.095523 3.454781 3.909402 2.175346 8.375851 7.106463 4.730835 8.455161 5.225184 3.799016 2.617471 6.524343 5.097542 7.898032 6.762707 4.340143 0.000000 8.548479 6.121442 7.762498 6.248892 5.457462 5.593142 4.728099 3.445800 7.495088 5.574561 5.065377 4.942115 5.330839 4.797480 2.173721 3.910791 2.176784 1.096865 3.428117 5.322243 9.848769 2.767513 10.704451 6.737401 4.746378 5.487188 6.213669 5.381278 5.819384 4.914218 2.495657 5.006219 0.000000 8.283771 4.997224 7.850172 6.728878 6.857345 5.310629 4.732256 3.445622 7.566914 7.667119 6.540206 7.889343 8.141203 7.091107 3.909610 2.171188 2.179214 3.427608 1.097316 8.776954 9.289358 2.757980 10.590369 7.320579 5.575423 4.847076 8.160612 6.169718 8.931212 7.153295 5.006547 2.496729 4.339234 0.000000 8.510589 7.574895 7.095735 6.395063 4.896473 6.839191 6.749601 6.309859 7.239586 4.538067 4.188477 2.180253 3.331448 2.839786 5.186766 7.305408 6.435111 5.264611 7.355281 1.105861 9.609118 7.004198 9.825994 6.926418 6.334793 7.833384 5.453771 4.930925 3.600093 2.739042 4.521152 8.220535 4.682916 8.308896 0.000000 8.415054 8.063007 7.310534 6.403135 4.902378 7.132624 6.998528 6.883952 7.291460 4.080694 4.646764 2.181329 2.670644 3.473424 5.830811 8.085587 7.535630 6.217556 8.362888 1.103563 9.552572 8.280948 9.575734 6.682597 6.337326 8.030481 4.761123 5.609505 2.419202 3.823477 4.915097 8.946330 5.693841 9.395491 1.786561 0.000000 8.197056 7.923186 6.677689 6.392371 4.886025 7.189292 7.397249 7.267338 6.959929 4.475461 4.237021 2.177846 3.252852 2.917277 6.355168 8.335424 7.846628 6.688728 8.586478 1.106644 9.137763 8.546246 9.091629 6.893389 6.930721 8.485688 5.361458 5.004621 3.472973 2.889296 5.613609 9.127521 6.266896 9.541410 1.778429 1.784203 0.000000 2.056163 4.616841 3.764047 4.395709 5.735885 4.845576 6.102554 7.348664 3.275741 6.604026 6.433267 8.440397 7.907392 7.759385 8.361797 7.752467 9.900527 9.571166 9.040955 9.907943 1.101628 11.315126 2.198833 4.342596 6.403126 6.033318 6.441147 6.121265 8.654895 8.418471 8.345905 7.216580 10.394160 9.511190 10.502459 10.428491 10.114132 0.000000 2.121034 4.101357 2.456030 4.016491 5.107893 4.508138 5.989601 6.992140 2.569096 6.198561 5.437162 7.597508 7.350117 6.715699 7.884202 7.350633 9.263698 8.964485 8.495896 9.003209 1.103849 10.587557 2.191112 4.399581 6.382159 6.189049 6.337140 4.933130 8.229745 7.204061 7.907762 6.926395 9.736112 8.956631 9.535244 9.669116 9.094213 1.809375 0.000000 10.412559 7.304114 9.777000 8.459892 8.140912 7.277628 6.396552 4.895263 9.527845 8.600663 7.702783 8.251076 8.651344 7.761880 4.502171 4.223497 2.181179 3.283397 2.894129 8.706516 11.564469 1.106590 12.719886 8.998067 6.879512 6.700202 9.155035 7.598795 9.234709 7.689483 5.400970 4.986055 3.520505 2.843565 7.978097 9.175683 9.551484 11.904751 11.290212 0.000000 10.240907 7.358691 9.324131 8.108710 7.484599 7.180727 6.403436 4.903297 9.191141 7.832733 6.878831 7.045490 7.628050 6.648388 4.078015 4.645892 2.180543 2.667141 3.474606 7.280065 11.419378 1.103702 12.420882 8.712939 6.713340 6.974338 8.513831 6.891731 8.174802 6.462968 4.756601 5.609984 2.411899 3.828350 6.448638 7.757969 8.087595 11.910415 11.140724 1.784669 0.000000 9.923564 6.803554 8.943884 8.036800 7.639691 6.933986 6.399775 4.900097 8.910769 8.284773 6.932543 7.657248 8.291747 6.944725 4.520716 4.207949 2.180653 3.306552 2.867158 8.092365 10.952587 1.106237 12.069345 8.759741 6.975813 6.880752 9.003966 6.665107 9.011417 6.670646 5.423097 4.956114 3.556984 2.791891 7.327042 8.741076 8.790690 11.395028 10.539497 1.779157 1.785340 0.000000 3.445644 6.413201 4.147211 5.589883 6.506455 6.515544 7.879158 9.064181 4.207684 7.229506 7.028944 8.736047 8.308539 8.128904 9.834931 9.626844 11.502809 11.020667 10.831668 10.043778 2.169416 12.869712 1.105922 5.622241 7.999876 8.063492 7.152914 6.783693 8.989550 8.698920 9.642740 9.255883 11.695399 11.377920 10.780070 10.565236 9.985946 2.542243 2.552752 13.598860 13.333338 12.891035 0.000000 2.795017 5.664952 2.869026 4.383892 5.013442 5.558977 6.907994 8.014956 3.055881 5.681457 5.483922 7.025156 6.650193 6.476328 8.593398 8.737235 10.377213 9.760890 9.883374 8.291428 2.180956 11.724578 1.102767 4.529909 6.912544 7.306119 5.725339 5.367331 7.342362 7.066901 8.295281 8.553805 10.333141 10.540949 9.055552 8.814733 8.207954 3.110643 2.516471 12.524212 12.079536 11.783332 1.788927 0.000000 2.728538 6.039000 4.023010 4.702637 5.612844 5.816431 6.984141 8.306413 3.644098 6.074966 6.437593 7.883805 7.212950 7.513931 9.005830 9.063757 10.929061 10.294426 10.341099 9.219265 2.184469 12.365581 1.103790 4.440220 6.902965 7.158475 5.792508 6.448463 7.764836 8.265155 8.680692 8.782248 10.925329 11.005920 10.025142 9.592296 9.278370 2.551053 3.108394 13.062770 12.769049 12.537050 1.790146 1.796307 0.000000 0.3307852 0.1637025 0.1213096 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= 268 268 269 269 269 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14239 LenP2D= 44105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.54D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -999.199076188805 -999.205907444916 -0.006831256111 -999.496374549304 -0.290467104388 -999.551152133577 -0.054777584273 -999.675923012190 -0.124770878613 -999.680277920354 -0.004354908164 -999.681255872710 -0.000977952357 -999.681510876264 -0.000255003554 -999.681521748443 -0.000010872178 -999.681928280367 -0.000406531924 -999.681928639077 -0.000000358710 -999.681929090773 -0.000000451696 -999.681929469142 -0.000000378369 -999.681929481986 -0.000000012843 -999.681929485207 -0.000000003221 -999.681929485398 -0.000000000191 -999.681929485419 -0.000000000021 -999.681929485463 -0.000000000045 -999.681929485 18 9.958899896296e+02 -6.121981076069e+03 2.230333191210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.54136919e-01 -7.47982858e-01 4.11241043e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 -0.001236310 0.001993433 0.019378467 0.048406618 0.055861587 -0.023118798 0.011981505 -0.006587996 -0.067671282 -0.007806780 -0.000283798 0.006287545 -0.000030379 0.004808650 0.004493777 -0.040695990 -0.040931916 0.024765223 0.000000383 -0.003663748 0.022843324 -0.001841619 -0.000817648 0.004216236 -0.005204500 0.004105837 0.060345660 -0.001374359 0.001828044 0.003827599 0.006206734 0.004704196 -0.008582285 -0.001938805 -0.006602576 -0.000461335 -0.002635329 -0.002352980 0.003588626 -0.000025234 0.000052416 -0.003317279 -0.004516557 -0.002584915 0.003067806 0.003315149 0.008690558 0.000916763 0.002396069 -0.005179543 -0.003968615 -0.001628767 -0.003309252 0.000036258 0.002463220 0.001080517 -0.001985273 -0.005639729 -0.010425392 -0.003148363 0.002877351 0.008837244 0.004478780 0.005293981 -0.007059092 -0.007716892 -0.006941141 -0.003163502 -0.008387236 0.005251158 -0.004005064 -0.012400883 0.001110877 0.001891106 -0.005291207 -0.001600698 0.003182072 -0.005053724 -0.000203202 0.003340318 0.004743705 0.000075508 -0.000277509 0.000649129 -0.003315937 -0.003477255 0.003029023 0.000696199 -0.002835888 -0.004042090 -0.003449732 -0.000334176 0.002847312 0.000581035 0.002135228 0.001137819 -0.001324905 -0.005531389 -0.001559892 0.004807944 0.000909736 -0.002918484 0.002650190 -0.002278026 -0.002798680 -0.001639400 -0.000705835 0.004112849 -0.003284159 -0.000495692 -0.003347842 -0.001396242 0.003793295 -0.006386448 -0.001599162 0.002071112 -0.001135800 0.004807233 -0.000322057 0.000194664 -0.002931223 -0.003455766 0.000749088 0.001017884 0.001428581 -0.004522414 -0.001172682 0.005943888 -0.001789507 0.001666346 -0.000211291 -0.001213765 -0.002172541 0.000234488 0.005108440 0.067671282 0.012519247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.699632197544 -999.699651956483 -0.000019758939 -999.699651669177 0.000000287306 -999.699652027537 -0.000000358360 -999.699652043251 -0.000000015714 -999.699652048654 -0.000000005403 -999.699652048928 -0.000000000274 -999.699652049024 -0.000000000096 -999.699652049004 0.000000000020 -999.699652049 9 9.946333212715e+02 -6.011608927922e+03 2.175941238004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803407 -18.766869 -18.759493 -10.028676 -10.003475 -9.953537 -9.935694 -9.923067 -9.919181 -9.914269 -9.913223 -9.911089 -9.910007 -9.907156 -9.903467 -9.903148 -9.898768 -9.897306 -9.896938 -9.896429 -9.894882 -9.892215 -9.888780 -1.005364 -0.965527 -0.929072 -0.787756 -0.775516 -0.742806 -0.716657 -0.701065 -0.679875 -0.676051 -0.666858 -0.660075 -0.615876 -0.604040 -0.581583 -0.552860 -0.542791 -0.526670 -0.522740 -0.504420 -0.484304 -0.458480 -0.449437 -0.440232 -0.432554 -0.420364 -0.415538 -0.407260 -0.405336 -0.399717 -0.391233 -0.386804 -0.379972 -0.374926 -0.372868 -0.368655 -0.365097 -0.364715 -0.357385 -0.354673 -0.346261 -0.340370 -0.334487 -0.326949 -0.323880 -0.320503 -0.312957 -0.304465 -0.301927 -0.297679 -0.294684 -0.291686 -0.288075 -0.254189 -0.232415 -0.226812 -0.224315 -0.218433 -0.214134 -0.196744 -0.077239 -0.051360 -0.038087 -0.033843 -0.030918 -0.025631 0.056155 0.074484 0.085813 0.087376 0.091609 0.096770 0.100501 0.103628 0.107885 0.109755 0.117926 0.130305 0.133495 0.139208 0.141297 0.147568 0.148022 0.150374 0.155508 0.157259 0.159276 0.162726 0.163507 0.170953 0.174406 0.175030 0.180570 0.183297 0.186332 0.190858 0.194740 0.196753 0.201668 0.207154 0.219789 0.230875 0.238382 0.245533 0.248727 0.251769 0.256056 0.257453 0.261370 0.265949 0.273625 0.278258 0.282747 0.287155 0.295220 0.303721 0.308753 0.318446 0.323183 0.328470 0.330908 0.337687 0.341125 0.352718 0.355517 0.360139 0.367521 0.368201 0.370467 0.374472 0.377306 0.387100 0.389553 0.393095 0.398222 0.400440 0.409951 0.413524 0.417626 0.418877 0.424490 0.430394 0.433687 0.440546 0.446039 0.458298 0.464395 0.470783 0.479893 0.481717 0.498716 0.500021 0.512346 0.514965 0.526793 0.540327 0.545931 0.553755 0.557086 0.592767 0.600730 0.620297 0.624560 0.630674 0.639517 0.651207 0.662922 0.672544 0.688546 0.705080 0.708326 0.726244 0.747862 0.748868 0.766996 0.781791 0.789776 0.798025 0.818022 0.833501 0.852333 0.861168 0.872461 0.889701 0.898221 0.899634 0.914305 0.923150 0.942179 0.959972 0.969385 0.970920 0.983816 0.991949 1.000417 1.009149 1.019344 1.034251 1.042968 1.064480 1.066559 1.070136 1.073114 1.078938 1.089937 1.092734 1.098793 1.109544 1.118309 1.135302 1.167535 1.170202 1.189189 1.206957 1.228992 1.248527 1.279124 1.284224 1.300585 1.362978 1.376022 1.416531 1.444619 1.490036 1.501927 1.692478 1.711126 1.748292 22.300884 22.349809 22.450616 22.489812 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0.81319 0.85794 0.91745 0.11212 -0.07538 -0.27920 1.17475 0.81370 0.79762 0.37261 0.88458 0.75472 0.77307 0.04641 0.10417 0.07786 1.17421 0.81408 0.72121 0.74035 0.91899 0.89412 0.88812 0.19058 0.15310 0.17807 1.17439 0.81400 0.75359 0.39358 0.87465 0.89057 0.81525 -0.10494 -0.17252 0.07335 1.17464 0.81385 0.80226 0.26194 0.74737 0.83948 0.84193 0.16327 0.04551 0.06427 1.17439 0.81402 0.75111 0.55747 0.80157 0.89248 0.91832 0.20515 0.14014 0.19949 1.17439 0.81397 0.75396 0.56476 0.79745 0.89476 0.91979 0.21030 0.08088 0.12942 1.17444 0.81404 0.75858 0.39844 0.78796 0.87190 0.90605 0.11463 -0.06778 -0.19417 1.17440 0.81404 0.75035 0.55774 0.80765 0.89023 0.91294 0.24181 0.16348 0.11160 1.17439 0.81402 0.75022 0.56670 0.80030 0.89019 0.92285 0.18246 0.09501 0.16494 1.17440 0.81400 0.75316 0.55138 0.89573 0.90586 0.80847 0.19960 0.04431 0.24099 1.17439 0.81402 0.75244 0.55427 0.87541 0.93455 0.80184 0.09437 0.19558 0.17795 1.17443 0.81406 0.75794 0.39529 0.87250 0.89997 0.79588 -0.08340 -0.17282 0.11125 1.17440 0.81404 0.75157 0.54730 0.87802 0.92441 0.80761 0.11136 0.21121 0.20445 1.17439 0.81405 0.75051 0.55240 0.89318 0.90650 0.81260 0.21179 0.01366 0.23109 1.17419 0.81432 0.72329 0.73187 0.91730 0.88121 0.93275 0.21883 0.16485 0.24987 1.17445 0.81420 0.75134 0.60576 0.90656 0.73441 0.93204 0.08792 0.08984 0.16464 1.17420 0.81432 0.72352 0.73001 0.91704 0.89925 0.91335 0.22099 0.20222 0.21296 1.17423 0.81441 0.72790 0.67454 0.85667 0.92939 0.93237 0.10996 0.22176 0.22321 0.50705 0.22125 0.51360 0.25234 0.50511 0.24859 0.51665 0.25001 0.51228 0.22309 0.51646 0.25207 0.51551 0.25426 0.51525 0.24542 0.51474 0.23885 0.51692 0.25529 0.51610 0.25699 0.50810 0.26240 0.51128 0.26563 0.50705 0.25728 0.51601 0.25971 0.51010 0.25095 0.50786 0.26247 0.51146 0.26644 0.50798 0.26163 0.50703 0.27585 0.50832 0.23892 0.50889 0.26667 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 35 36 37 38 39 40 41 42 43 44 45 O O O C C C C C C 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 H H H H H H H H -0.265746 -0.168517 -0.218377 -0.498128 0.506912 0.200511 -0.672838 0.488081 0.245488 -0.454148 -0.339680 0.435906 -0.424238 -0.361081 -0.387906 -0.374812 0.434881 -0.424384 -0.360166 -0.808479 -0.261153 -0.807860 -0.664415 0.271700 0.234055 0.246305 0.233343 0.264626 0.231466 0.230234 0.239336 0.246414 0.227781 0.226912 0.229506 0.223086 0.235668 0.224278 0.238954 0.229673 0.222095 0.230398 0.217119 0.252758 0.224443 0.00000 -3.99658539e-01 -5.58541196e-01 8.86980365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0158 -1.4197 2.2545 2.8513 -130.5807 -115.7645 -133.3927 -3.0041 -5.2307 8.4037 -4.0014 10.8148 -6.8134 -3.0041 -5.2307 8.4037 -43.3856 10.1418 -4.1276 -70.9795 -34.3691 -16.5995 -31.3749 -28.8226 -10.8495 12.3132 -5188.2742 -5248.7917 -761.5602 957.4727 -17.9212 748.8930 -186.5213 88.8509 -164.7614 -1750.2001 -1023.9488 -1169.2947 11.5973 14.7442 375.9151 0 -999.699652 4.009E-9 7.475E-6 -2.9749523,8.0405316,-5.0655793,-2.2334751,-3.8889276,6.2479635 C01 [X(C20H22O3)] -0.3996585 -0.5585412 0.8869804 @ 0.000011221 -0.000023547 -0.000005385 0.000001195 0.000005559 -0.000006861 0.000002383 -0.000000024 0.000020039 -0.000013449 -0.000029536 -0.000008218 0.000007202 0.000018133 0.000000009 0.000005952 -0.000022572 0.000004872 0.000000284 0.000006476 -0.000011675 0.000002096 0.000004646 -0.000005998 0.000006819 0.000027043 -0.000012556 -0.000003418 -0.000006422 0.000000203 -0.000007314 -0.000004665 0.000004830 0.000004854 0.000000681 0.000001343 -0.000006199 0.000011360 0.000002932 0.000002635 -0.000005089 0.000012012 0.000003073 -0.000002637 0.000001461 0.000000621 -0.000001970 -0.000001608 -0.000005533 0.000002246 -0.000003838 0.000003890 0.000001741 0.000008785 -0.000008214 -0.000001057 -0.000010896 0.000004439 -0.000004791 0.000008969 -0.000021082 0.000009088 -0.000011685 -0.000005737 -0.000000391 -0.000008700 -0.000000187 -0.000006180 -0.000006003 -0.000001537 0.000005897 0.000007944 0.000003126 0.000001024 -0.000001366 0.000003721 0.000000841 0.000000331 0.000003479 0.000001184 -0.000000083 -0.000002142 -0.000001777 0.000002192 0.000005869 0.000002745 0.000002763 -0.000000364 -0.000001072 0.000004912 0.000003337 0.000003298 -0.000000604 -0.000000834 -0.000004923 -0.000007350 0.000000399 0.000002706 0.000000213 -0.000004390 -0.000000677 -0.000005853 -0.000007964 0.000005804 0.000002280 0.000006848 0.000001528 0.000003719 -0.000005968 0.000003024 0.000011867 0.000003336 -0.000001703 -0.000000069 0.000002551 -0.000003519 -0.000001521 -0.000006293 -0.000010426 0.000004938 -0.000004544 0.000005057 -0.000007275 0.000006423 0.000002369 0.000006509 0.000002974 0.000002134 0.000003497 0.000003770 0.000004876 0.000003694 0.000002667 0.000003520 -0.000002770 288.2121999999998 AuxInfo=1/0/N:23,22,20,21,18,19,13,14,15,16,10,11,7,17,12,8,5,6,4,9,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.1,22.1/rA:45OO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s7;s1s3s4;s5;s5;;s10s12;s11s12;s8;s8;;s15s17;s16s17;s12;s1;s17;s21;s4;s7;s7;s10;s11;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000237566 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:23,22,20,21,18,19,13,14,15,16,10,11,7,17,12,8,5,6,4,9,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.1,22.1/rA:45OO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s7;s1s3s4;s5;s5;;s10s12;s11s12;s8;s8;;s15s17;s16s17;s12;s1;s17;s21;s4;s7;s7;s10;s11;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31119.inp" -scrdir="/scratch/" chk=000237566-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 000237566 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 16 16 16 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000038 0.085560 0.025773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.593520e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1841.3346747923 274 640 274 83 83 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 45 45 45 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 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:23,22,20,21,18,19,13,14,15,16,10,11,7,17,12,8,5,6,4,9,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.1,22.1/rA:45OO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s7;s1s3s4;s5;s5;;s10s12;s11s12;s8;s8;;s15s17;s16s17;s12;s1;s17;s21;s4;s7;s7;s10;s11;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.321978 0.000000 2.334599 3.305510 0.000000 2.384294 2.466773 2.490251 0.000000 3.694987 3.468669 3.002625 1.528197 0.000000 3.164386 1.253275 3.328438 1.559394 2.525197 0.000000 4.447334 2.448621 4.788664 2.623921 3.131381 1.540133 0.000000 5.706957 3.063105 5.568479 3.733103 3.800409 2.556442 1.526410 0.000000 1.395638 2.776904 1.247961 1.530987 2.564827 2.525813 3.931436 4.969419 0.000000 4.561005 4.694782 4.199626 2.554050 1.415138 3.583315 3.725266 4.404924 3.666165 0.000000 4.510763 3.712819 3.066447 2.563940 1.418746 3.127017 3.813386 3.994162 3.165209 2.438701 0.000000 6.431117 5.970364 5.211688 4.392116 2.864187 5.118789 5.245822 5.247495 5.222203 2.462865 2.467413 0.000000 5.870988 5.803733 5.155907 3.857751 2.458199 4.755417 4.754865 5.084585 4.862582 1.413471 2.819395 1.417369 0.000000 5.825462 5.038825 4.278861 3.857228 2.452087 4.416606 4.819299 4.730571 4.490718 2.809893 1.408766 1.420621 2.432030 0.000000 6.552020 4.191108 6.120808 4.311771 3.854252 3.528677 2.555344 1.415583 5.639819 4.160401 3.853828 4.468487 4.451973 4.165267 0.000000 6.361467 3.251722 6.186849 4.702978 4.955981 3.278002 2.562252 1.418195 5.696831 5.734980 4.948851 6.420558 6.410873 5.717203 2.435941 0.000000 8.313412 5.320481 7.656702 6.300744 5.969557 5.188187 4.394099 2.867714 7.384997 6.501071 5.572426 6.323195 6.662930 5.762012 2.465159 2.466050 0.000000 7.806231 5.184704 7.147407 5.593563 5.030584 4.742076 3.857710 2.457914 6.820477 5.346439 4.722855 5.111017 5.382737 4.764686 1.413357 2.813969 1.417144 0.000000 7.643407 4.457429 7.199756 5.895989 5.911923 4.555241 3.859305 2.456680 6.863548 6.640190 5.646537 6.877289 7.083100 6.161867 2.812331 1.410255 1.420213 2.430529 0.000000 7.916676 7.404076 6.585187 5.911008 4.383039 6.587138 6.605508 6.419117 6.697787 3.860493 3.857522 1.518905 2.559885 2.555644 5.423262 7.535319 7.001582 5.769988 7.782687 0.000000 1.497517 4.306852 2.773921 3.784135 4.971694 4.461246 5.832331 7.014310 2.458379 5.881077 5.573412 7.559143 7.112010 6.853921 7.901154 7.514470 9.498374 9.090910 8.753607 8.995443 0.000000 9.756040 6.708996 8.944246 7.749937 7.321272 6.663372 5.913650 4.387253 8.779085 7.818026 6.767819 7.304809 7.809389 6.760855 3.862834 3.858136 1.519567 2.560751 2.556373 7.744112 10.893275 0.000000 2.491358 5.608712 3.340628 4.550561 5.459970 5.571961 6.895738 8.107185 3.236503 6.145199 6.077462 7.743580 7.255194 7.191706 8.833511 8.759195 10.598121 10.050048 9.980862 9.083843 1.531072 11.989381 0.000000 2.405728 3.168129 3.292578 1.106409 2.161455 2.151199 2.782072 4.139017 2.143945 2.613143 3.461890 4.865650 4.024785 4.613356 4.728448 5.195055 6.878519 6.101606 6.465698 6.358605 3.892842 8.367145 4.546903 0.000000 4.608747 3.326001 5.031265 2.615858 2.842357 2.176993 1.102709 2.171339 4.102693 3.019259 3.777447 4.757538 4.036044 4.624646 2.661190 3.449416 4.886758 4.063861 4.614907 6.089934 6.081642 6.380681 6.954394 2.483233 0.000000 4.642688 2.736734 5.402247 3.295521 4.094027 2.128481 1.108442 2.169000 4.437794 4.637243 4.859010 6.323855 5.740879 5.916501 3.366258 2.762019 4.886310 4.556010 4.128103 7.684250 5.964668 6.377904 7.128493 3.225572 1.788368 0.000000 4.473562 5.013625 4.657710 2.756522 2.179154 3.823349 3.823863 4.759473 3.891627 1.097581 3.436152 3.451241 2.175532 3.907406 4.656415 6.116978 7.088303 5.940148 7.137643 4.734165 5.838185 8.461512 6.050380 2.348892 2.948699 4.544161 0.000000 4.376935 3.224897 2.645380 2.767083 2.177869 3.022151 3.971880 4.060313 3.002397 3.431367 1.094314 3.455755 3.913665 2.174947 4.158309 4.736761 5.501568 4.908593 5.402482 4.729768 5.268770 6.656920 5.923150 3.829441 4.224228 4.936177 4.342315 0.000000 6.645038 6.758513 6.123987 4.728306 3.446706 5.644606 5.478485 5.831325 5.759412 2.175209 3.916072 2.177663 1.096721 3.429712 5.106584 7.201923 7.344930 5.993609 7.850006 2.767774 7.896078 8.443282 7.931440 4.697234 4.619571 6.391082 2.496337 5.010333 0.000000 6.578523 5.558979 4.774634 4.730779 3.441198 5.131601 5.577552 5.270363 5.197973 3.906782 2.168335 2.178367 3.427905 1.096915 4.650266 6.068290 5.822835 4.966728 6.308576 2.755584 7.484048 6.628578 7.834610 5.583001 5.516242 6.670580 5.004307 2.495613 4.339478 0.000000 6.419283 4.579199 6.008005 4.072262 3.358609 3.678003 2.758254 2.178380 5.488223 3.337526 3.524877 3.674774 3.496560 3.672891 1.097047 3.433054 3.453042 2.176231 3.909268 4.628084 7.823088 4.735905 8.596946 4.371163 2.425844 3.671710 3.818534 4.105658 4.058067 4.322406 0.000000 6.062546 2.910542 6.122384 4.776628 5.341293 3.232135 2.763906 2.176985 5.586766 6.233360 5.436881 7.165349 7.078101 6.386097 3.429647 1.095523 3.454780 3.909401 2.175346 8.375850 7.106463 4.730834 8.455162 5.225185 3.799016 2.617472 6.524344 5.097542 7.898032 6.762707 4.340144 0.000000 8.548479 6.121443 7.762498 6.248893 5.457461 5.593142 4.728100 3.445800 7.495089 5.574561 5.065377 4.942114 5.330839 4.797480 2.173722 3.910792 2.176784 1.096865 3.428117 5.322242 9.848770 2.767514 10.704451 6.737402 4.746378 5.487189 6.213670 5.381279 5.819384 4.914218 2.495658 5.006220 0.000000 8.283772 4.997224 7.850172 6.728878 6.857345 5.310629 4.732257 3.445622 7.566914 7.667119 6.540206 7.889342 8.141204 7.091106 3.909610 2.171188 2.179214 3.427608 1.097317 8.776954 9.289359 2.757980 10.590369 7.320580 5.575423 4.847077 8.160613 6.169718 8.931213 7.153295 5.006547 2.496729 4.339234 0.000000 8.510589 7.574896 7.095735 6.395063 4.896473 6.839191 6.749602 6.309859 7.239587 4.538068 4.188478 2.180254 3.331449 2.839786 5.186766 7.305408 6.435110 5.264611 7.355280 1.105862 9.609119 7.004198 9.825994 6.926418 6.334793 7.833384 5.453772 4.930925 3.600094 2.739042 4.521152 8.220535 4.682916 8.308896 0.000000 8.415054 8.063007 7.310534 6.403135 4.902377 7.132624 6.998527 6.883951 7.291460 4.080694 4.646764 2.181328 2.670644 3.473423 5.830810 8.085586 7.535629 6.217555 8.362887 1.103563 9.552572 8.280948 9.575734 6.682597 6.337326 8.030481 4.761123 5.609505 2.419203 3.823477 4.915096 8.946330 5.693841 9.395490 1.786561 0.000000 8.197057 7.923186 6.677688 6.392372 4.886026 7.189293 7.397249 7.267337 6.959930 4.475461 4.237022 2.177847 3.252852 2.917278 6.355169 8.335425 7.846628 6.688729 8.586478 1.106644 9.137764 8.546246 9.091628 6.893389 6.930721 8.485689 5.361458 5.004621 3.472974 2.889297 5.613610 9.127521 6.266896 9.541410 1.778430 1.784203 0.000000 2.056162 4.616841 3.764047 4.395708 5.735885 4.845576 6.102554 7.348664 3.275741 6.604026 6.433266 8.440397 7.907392 7.759385 8.361797 7.752467 9.900526 9.571166 9.040955 9.907942 1.101628 11.315126 2.198834 4.342596 6.403126 6.033318 6.441147 6.121265 8.654894 8.418472 8.345905 7.216580 10.394160 9.511190 10.502459 10.428491 10.114132 0.000000 2.121034 4.101357 2.456031 4.016491 5.107894 4.508139 5.989601 6.992140 2.569096 6.198561 5.437162 7.597509 7.350117 6.715699 7.884202 7.350634 9.263698 8.964485 8.495896 9.003209 1.103849 10.587558 2.191112 4.399581 6.382160 6.189049 6.337140 4.933130 8.229745 7.204061 7.907762 6.926395 9.736113 8.956631 9.535245 9.669115 9.094214 1.809375 0.000000 10.412559 7.304114 9.777001 8.459892 8.140912 7.277628 6.396552 4.895263 9.527845 8.600663 7.702783 8.251076 8.651344 7.761879 4.502171 4.223497 2.181179 3.283398 2.894129 8.706516 11.564469 1.106590 12.719887 8.998067 6.879512 6.700202 9.155036 7.598796 9.234709 7.689484 5.400970 4.986055 3.520505 2.843565 7.978097 9.175683 9.551484 11.904751 11.290213 0.000000 10.240908 7.358691 9.324131 8.108710 7.484599 7.180727 6.403437 4.903297 9.191142 7.832733 6.878831 7.045490 7.628051 6.648387 4.078016 4.645892 2.180543 2.667142 3.474605 7.280065 11.419378 1.103702 12.420882 8.712940 6.713340 6.974338 8.513832 6.891731 8.174803 6.462969 4.756601 5.609984 2.411900 3.828349 6.448638 7.757969 8.087596 11.910414 11.140725 1.784669 0.000000 9.923564 6.803555 8.943884 8.036800 7.639690 6.933987 6.399776 4.900096 8.910769 8.284773 6.932543 7.657248 8.291748 6.944724 4.520716 4.207949 2.180653 3.306552 2.867158 8.092365 10.952587 1.106237 12.069345 8.759742 6.975813 6.880752 9.003967 6.665107 9.011418 6.670647 5.423097 4.956114 3.556984 2.791890 7.327042 8.741076 8.790690 11.395028 10.539497 1.779157 1.785340 0.000000 3.445643 6.413201 4.147211 5.589882 6.506456 6.515544 7.879158 9.064182 4.207683 7.229505 7.028944 8.736047 8.308539 8.128904 9.834931 9.626844 11.502809 11.020667 10.831668 10.043777 2.169416 12.869712 1.105922 5.622241 7.999876 8.063492 7.152914 6.783693 8.989549 8.698920 9.642740 9.255883 11.695400 11.377920 10.780070 10.565236 9.985945 2.542244 2.552753 13.598861 13.333338 12.891035 0.000000 2.795016 5.664952 2.869025 4.383891 5.013442 5.558977 6.907994 8.014956 3.055880 5.681457 5.483922 7.025156 6.650193 6.476328 8.593398 8.737235 10.377212 9.760890 9.883374 8.291427 2.180957 11.724578 1.102766 4.529908 6.912544 7.306118 5.725339 5.367331 7.342361 7.066902 8.295280 8.553806 10.333141 10.540949 9.055552 8.814732 8.207954 3.110643 2.516471 12.524212 12.079536 11.783332 1.788927 0.000000 2.728538 6.039001 4.023010 4.702637 5.612844 5.816431 6.984142 8.306413 3.644098 6.074966 6.437593 7.883806 7.212951 7.513932 9.005830 9.063757 10.929062 10.294426 10.341099 9.219264 2.184469 12.365581 1.103790 4.440220 6.902966 7.158475 5.792508 6.448464 7.764836 8.265156 8.680692 8.782249 10.925329 11.005921 10.025142 9.592296 9.278369 2.551054 3.108394 13.062771 12.769050 12.537051 1.790146 1.796307 0.000000 C20H22O3 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 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:23,22,20,21,18,19,13,14,15,16,10,11,7,17,12,8,5,6,4,9,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,21.1,22.1/rA:45OO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s6;s7;s1s3s4;s5;s5;;s10s12;s11s12;s8;s8;;s15s17;s16s17;s12;s1;s17;s21;s4;s7;s7;s10;s11;s13;s14;s15;s16;s18;s19;s20;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307852 0.1637025 0.1213096 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= 16653 NPrTT= 84804 LenC2= 14239 LenP2D= 44105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.54D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -999.223890949446 -999.367479638363 -0.143588688917 -999.434600082372 -0.067120444009 -998.870454269241 0.564145813130 -999.661384974472 -0.790930705231 -999.696383412427 -0.034998437955 -999.699447602354 -0.003064189927 -999.699637986482 -0.000190384128 -999.699654437071 -0.000016450589 -999.699659649303 -0.000005212231 -999.699579009293 0.000080640009 -999.699579510877 -0.000000501584 -999.699579476865 0.000000034012 -999.699579767885 -0.000000291020 -999.699579785708 -0.000000017823 -999.699579787029 -0.000000001321 -999.699579787090 -0.000000000060 -999.699579787106 -0.000000000016 -999.699579787 18 9.946338166010e+02 -6.011609520273e+03 2.175941449092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133245. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.00D+02 6.49D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.33D+02 3.54D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.71D-01 3.94D-02. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.25D-04 7.67D-04. 87 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.28D-08 1.01D-05. 6 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.79D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 9.82D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 636 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.744 -25.808 239.306 25.915 9.177 172.166 373.239 -67.269 445.840 69.689 33.489 369.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4950.700S Tue Jan 9 23:33:28 2018 -18.80340 -18.76688 -18.75950 -10.02867 -10.00347 -9.95354 -9.93569 -9.92304 -9.91917 -9.91427 -9.91322 -9.91107 -9.91001 -9.90714 -9.90345 -9.90313 -9.89877 -9.89731 -9.89694 -9.89643 -9.89488 -9.89222 -9.88878 -1.00536 -0.96553 -0.92907 -0.78774 -0.77551 -0.74280 -0.71666 -0.70106 -0.67987 -0.67604 -0.66686 -0.66007 -0.61587 -0.60404 -0.58158 -0.55285 -0.54279 -0.52666 -0.52274 -0.50442 -0.48430 -0.45847 -0.44943 -0.44023 -0.43255 -0.42036 -0.41554 -0.40726 -0.40533 -0.39972 -0.39123 -0.38681 -0.37997 -0.37492 -0.37286 -0.36866 -0.36510 -0.36472 -0.35739 -0.35467 -0.34626 -0.34037 -0.33449 -0.32695 -0.32388 -0.32050 -0.31295 -0.30446 -0.30193 -0.29767 -0.29469 -0.29169 -0.28808 -0.25419 -0.23241 -0.22681 -0.22431 -0.21844 -0.21414 -0.19675 -0.07724 -0.05135 -0.03808 -0.03384 -0.03092 -0.02564 0.05616 0.07448 0.08582 0.08739 0.09161 0.09678 0.10051 0.10363 0.10789 0.10976 0.11793 0.13031 0.13350 0.13921 0.14131 0.14761 0.14803 0.15038 0.15551 0.15726 0.15928 0.16274 0.16351 0.17095 0.17441 0.17503 0.18057 0.18331 0.18635 0.19087 0.19475 0.19676 0.20168 0.20717 0.21980 0.23091 0.23840 0.24552 0.24873 0.25177 0.25607 0.25746 0.26139 0.26596 0.27362 0.27827 0.28274 0.28716 0.29523 0.30373 0.30877 0.31848 0.32318 0.32847 0.33092 0.33770 0.34114 0.35278 0.35553 0.36015 0.36754 0.36822 0.37049 0.37449 0.37731 0.38712 0.38956 0.39311 0.39822 0.40045 0.40998 0.41356 0.41765 0.41888 0.42450 0.43043 0.43372 0.44061 0.44606 0.45830 0.46442 0.47079 0.47989 0.48174 0.49873 0.50005 0.51236 0.51498 0.52680 0.54034 0.54595 0.55373 0.55710 0.59279 0.60073 0.62031 0.62456 0.63068 0.63951 0.65122 0.66294 0.67257 0.68855 0.70511 0.70836 0.72626 0.74785 0.74885 0.76701 0.78178 0.78979 0.79804 0.81805 0.83350 0.85237 0.86120 0.87247 0.88971 0.89822 0.89963 0.91431 0.92315 0.94218 0.95997 0.96939 0.97093 0.98382 0.99196 1.00041 1.00916 1.01935 1.03425 1.04300 1.06449 1.06657 1.07014 1.07312 1.07894 1.08993 1.09274 1.09878 1.10958 1.11834 1.13531 1.16753 1.17022 1.18919 1.20696 1.22900 1.24852 1.27912 1.28422 1.30061 1.36300 1.37601 1.41654 1.44463 1.49004 1.50192 1.69248 1.71112 1.74831 22.30089 22.34982 22.45062 22.48982 22.50850 22.54142 22.56375 22.58067 22.58679 22.61437 22.61874 22.62581 22.65738 22.66265 22.67443 22.69720 22.71462 22.72115 22.78729 22.79866 41.51820 41.53906 41.55367 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 35 36 37 38 39 40 41 42 43 44 45 O O O C C C C C C 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 H H H H H H H H -0.265801 -0.168493 -0.218394 -0.498214 0.507155 0.200519 -0.672758 0.488042 0.245543 -0.454285 -0.339687 0.436042 -0.424216 -0.361249 -0.387826 -0.374765 0.434849 -0.424406 -0.360164 -0.808537 -0.261070 -0.807903 -0.664474 0.271696 0.234012 0.246285 0.233363 0.264597 0.231475 0.230247 0.239264 0.246428 0.227800 0.226918 0.229507 0.223090 0.235666 0.224271 0.238933 0.229679 0.222104 0.230408 0.217130 0.252770 0.224450 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 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.265801 -0.168493 -0.218394 -0.226518 0.507155 0.200519 -0.192461 0.488042 0.245543 -0.220922 -0.075090 0.436042 -0.192741 -0.131001 -0.148562 -0.128336 0.434849 -0.196606 -0.133247 -0.120275 0.202133 -0.125712 0.029876 0.00000 -1.31371380e-01 6.44584514e-01 9.08660536e-01 2.51744059e+02 -2.58076326e+01 2.39306400e+02 2.59154308e+01 9.17672303e+00 1.72166316e+02 -9.9598 -7.8134 -1.0078 -0.0006 0.0005 0.0006 6.3272 15.6280 20.3393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.5668 15.5043 20.3283 27.3897 35.4765 36.2290 45.6652 55.1454 63.1675 73.6240 85.1573 104.4202 136.3902 140.9924 185.7390 209.7596 228.3888 262.6479 271.4257 289.5754 316.9276 333.5642 342.2255 361.2779 369.5202 405.8090 405.9331 416.0149 457.2758 486.8013 492.4774 519.0448 571.8082 582.2826 634.1057 637.4860 668.1925 699.2902 725.6816 727.0128 740.1097 774.9084 793.8147 808.3215 816.7874 822.6665 828.9139 846.0031 850.1236 866.7602 900.7288 903.7187 940.1947 950.9385 957.7731 971.3609 976.4462 987.8363 988.5988 1013.5390 1014.3045 1017.4101 1047.4666 1047.7274 1054.3014 1094.6414 1103.6812 1121.4602 1126.3998 1157.9941 1162.4204 1193.4926 1194.8209 1202.8660 1208.0935 1222.5482 1222.6920 1229.5421 1277.6589 1281.4837 1288.9405 1317.9851 1321.7795 1355.9308 1376.6710 1378.5442 1390.5967 1397.1922 1397.9272 1408.2882 1410.0847 1447.3409 1457.8478 1464.3760 1469.8383 1470.9090 1475.6617 1475.7650 1485.5161 1506.4865 1506.9884 1582.8733 1585.8482 1618.9948 1622.5729 1630.9688 1655.4901 2975.5010 2977.0394 2989.1179 2992.6271 3018.0881 3032.3680 3053.7776 3055.9540 3071.9271 3082.3246 3084.4213 3087.5141 3094.2264 3110.2510 3114.6042 3118.0084 3120.3442 3124.9843 3137.3287 3137.7371 3150.9982 3164.4783 4.6236 4.5603 3.5170 3.8608 1.0903 1.3353 2.3091 3.4845 3.5891 5.5083 5.1054 3.8612 4.7488 4.0976 4.8475 1.5340 4.0695 2.4309 4.1242 2.8525 3.3945 3.6524 4.8778 2.9556 2.5336 2.8287 2.8333 4.0054 3.7508 4.0947 2.9626 3.4884 3.8411 5.0808 6.7413 6.6992 4.6925 4.0789 3.2222 3.3956 3.5282 3.2607 1.9261 1.7151 2.9469 1.9193 2.1212 1.2537 1.2705 3.6625 3.8342 2.9237 2.0890 1.3534 1.6081 1.3860 1.3871 1.4426 1.4161 3.0540 2.9436 2.8649 1.5586 1.5519 2.5527 2.3364 2.7077 1.3576 1.3870 1.6655 1.1457 1.3015 1.1306 1.7298 2.9596 2.8032 3.1300 1.6948 1.1235 1.4954 1.8153 1.2994 1.3387 1.3035 5.0382 4.6965 1.2336 1.2658 1.2668 2.6291 2.6181 1.0950 1.0897 1.0452 1.0482 1.0463 1.1017 1.1016 1.0518 2.6087 2.6545 6.0284 6.0484 6.8834 6.3688 8.0100 9.9842 1.0371 1.0372 1.0627 1.0360 1.0826 1.0593 1.0976 1.0973 1.0975 1.0987 1.0990 1.0974 1.1031 1.0876 1.0873 1.0885 1.1065 1.0897 1.0960 1.0965 1.0962 1.0955 0.0001 0.0006 0.0009 0.0017 0.0008 0.0010 0.0028 0.0062 0.0084 0.0176 0.0218 0.0248 0.0520 0.0480 0.0985 0.0398 0.1251 0.0988 0.1790 0.1409 0.2009 0.2394 0.3366 0.2273 0.2038 0.2745 0.2751 0.4084 0.4621 0.5717 0.4233 0.5537 0.7400 1.0150 1.5970 1.6040 1.2344 1.1752 0.9998 1.0574 1.1387 1.1536 0.7151 0.6603 1.1583 0.7653 0.8587 0.5287 0.5410 1.6211 1.8328 1.4069 1.0880 0.7211 0.8691 0.7705 0.7792 0.8294 0.8154 1.8484 1.7843 1.7472 1.0076 1.0037 1.6718 1.6495 1.9433 1.0060 1.0368 1.3158 0.9121 1.0923 0.9510 1.4747 2.5449 2.4685 2.7569 1.5096 1.0806 1.4469 1.7769 1.3299 1.3780 1.4120 5.6258 5.2586 1.4055 1.4558 1.4586 3.0722 3.0671 1.3514 1.3646 1.3206 1.3343 1.3338 1.4135 1.4136 1.3676 3.4882 3.5518 8.8991 8.9622 10.6302 9.8791 12.5538 16.1220 5.4097 5.4163 5.5942 5.4668 5.8102 5.7390 6.0305 6.0375 6.1023 6.1504 6.1601 6.1638 6.2224 6.1987 6.2145 6.2352 6.3475 6.2698 6.3559 6.3603 6.4127 6.4634 0.1514 1.0042 0.1504 1.0184 0.4926 0.3837 0.1309 0.7908 0.7265 2.0037 0.8005 1.1440 1.0729 1.5448 1.2546 4.9809 1.2821 0.9190 0.4408 3.6425 8.8602 0.7904 9.3051 0.3361 0.1063 0.0961 0.1210 3.5136 3.9837 0.4628 12.5021 25.7722 46.2664 2.8113 1.5561 0.1031 15.7125 0.3854 5.5928 7.5543 5.3277 13.0697 11.9355 2.7069 6.0518 26.6799 17.5269 0.7416 0.1857 7.5855 8.8208 3.9642 14.8256 0.2970 3.5432 0.3129 0.0782 4.8223 1.5105 38.1001 30.6979 50.1586 16.3721 4.9672 145.3077 124.2384 191.6725 16.7567 38.7043 16.9631 6.4415 14.4859 1.6096 9.6104 2.6285 1.3081 1.9884 55.6482 0.9490 12.0863 176.1954 5.9164 19.6609 3.6197 1.6112 1.3989 22.6747 10.0920 12.9165 1.4735 6.1596 16.4077 11.7462 12.6909 12.0473 12.9792 17.7750 10.1295 12.0658 33.1050 44.4281 2.9126 0.6764 28.2209 9.3600 97.9306 116.5759 40.0757 36.3569 14.3314 21.8537 5.3568 27.8339 21.7093 19.5587 10.7209 19.3869 19.5929 35.9842 1.9439 11.1485 9.0079 24.4125 32.1561 17.4541 18.2620 27.0403 5.4185 1.2407 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 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