Gaussian 09 GINC-KIMIK2030 CBGUSER 000106607 EM64L-G09RevD.01 31-Jul-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 232.1473999999999 0 1 AuxInfo=1/0/N:15,16,10,8,9,6,7,17,14,13,12,5,18,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;;s2s12;s11;s12;s12;s14;s2s4s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25117.inp" -scrdir="/scratch/" chk=000106607.chk nprocshared=4 mem=7GB #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 000106607 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 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 5 11 13 18 11 18 6 7 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 14 13 15 16 30 31 32 17 33 34 35 36 37 38 39 18 40 1.4236 1.3638 1.4316 1.3602 1.2208 1.2208 1.5281 1.528 1.0985 1.5252 1.0982 1.095 1.5252 1.0966 1.0978 1.5271 1.0969 1.0958 1.527 1.0958 1.0969 1.097 1.0959 1.4796 1.5312 1.5271 1.5301 1.0975 1.0968 1.0971 1.338 1.0847 1.0953 1.095 1.0952 1.0948 1.0954 1.0953 1.4797 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 1 1 1 6 6 7 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 1 1 3 13 13 13 15 15 16 2 2 2 12 12 31 11 11 17 12 12 12 34 34 35 12 12 12 37 37 38 14 14 18 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 18 6 7 19 7 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 3 14 14 15 16 30 16 30 30 12 31 32 31 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40 4 17 17 115.7442 115.4279 109.6123 109.6137 108.3772 111.6053 109.5853 107.9775 111.5962 109.5454 111.8223 109.7432 108.3262 105.6223 111.5939 109.7574 109.6123 110.1201 109.9125 105.6737 111.5805 109.4365 109.7133 109.4243 109.6066 106.9673 111.5849 109.6803 109.4231 109.6704 109.4094 106.96 111.7501 109.36 109.6496 109.3613 109.6515 106.9474 126.6554 107.9203 125.4243 110.414 111.3601 108.5018 110.3409 108.7508 107.3704 109.9135 108.784 109.2256 109.7494 110.3234 108.8139 119.3664 118.169 122.4645 111.317 110.803 110.8091 108.0353 108.0075 107.7301 111.2074 111.2218 110.7123 108.039 107.5348 107.9747 119.3508 122.4266 118.2226 126.9564 107.6198 125.4238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 18 18 18 13 13 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 3 3 15 15 15 16 16 16 30 30 30 13 13 13 16 16 16 30 30 30 13 13 13 15 15 15 30 30 30 11 11 33 33 14 14 40 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 5 5 5 11 11 13 13 13 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 6 7 19 3 14 12 31 32 4 17 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 17 33 17 33 2 31 32 2 31 32 2 31 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 40 18 40 2 4 2 4 58.5916 -178.5924 -60.9696 29.9972 -150.0667 180.0 59.8129 -58.8313 0.0015 179.9462 176.021 54.2817 -62.4604 54.3934 -67.3459 175.9121 -65.1616 173.0991 56.3571 -176.0212 61.6171 -54.0234 -54.3945 -176.7562 67.6034 66.1065 -56.2552 -171.8956 -54.2769 66.9759 -175.9484 67.348 -171.3991 -54.3234 -177.7998 -56.547 60.5287 54.2858 176.0181 -66.942 176.439 -61.8287 55.2112 -67.5389 54.1934 171.2333 54.2644 -66.968 176.0617 -66.9956 171.7721 54.8018 175.9976 54.7652 -62.2051 -54.2692 66.9624 -176.0654 -176.0072 -54.7756 62.1966 66.9666 -171.8018 -54.8296 -179.8842 0.1249 0.0529 -179.938 -176.1899 -56.5898 63.3025 60.8667 -179.5331 -59.6409 -57.0969 62.5033 -177.6045 -61.5507 58.6994 178.2303 61.985 -177.7649 -58.234 179.5076 -60.2423 59.2886 -60.6485 59.8155 179.865 176.3663 -63.1697 56.8798 57.9951 178.4591 -61.4914 179.9739 0.0043 -0.0356 179.9948 -179.9179 0.0279 0.053 179.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 9087 LenP2D= 28521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.74D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00352 0.00364 0.00386 0.00520 0.00611 0.00677 0.00772 0.01037 0.01097 0.01974 0.02000 0.02023 0.02200 0.02242 0.02458 0.02897 0.03640 0.03811 0.04074 0.04138 0.04499 0.04640 0.04802 0.04853 0.04912 0.04985 0.05223 0.05459 0.05481 0.05522 0.05590 0.05592 0.05617 0.05626 0.05819 0.06033 0.06065 0.06537 0.07667 0.07844 0.07997 0.08108 0.08146 0.08156 0.08432 0.08789 0.11260 0.12023 0.12051 0.13640 0.13981 0.15936 0.15976 0.15997 0.16001 0.16002 0.16009 0.16017 0.16067 0.16195 0.16451 0.16944 0.17862 0.21542 0.21867 0.22011 0.22227 0.24374 0.24922 0.24991 0.25170 0.26930 0.28028 0.28083 0.28523 0.29131 0.29446 0.29515 0.29709 0.29772 0.30487 0.30735 0.33594 0.33828 0.33881 0.33929 0.33981 0.33993 0.34014 0.34031 0.34060 0.34082 0.34097 0.34151 0.34180 0.34197 0.34203 0.34218 0.34233 0.34262 0.34296 0.34371 0.34796 0.35122 0.35460 0.35813 0.39689 0.41813 0.52409 0.53519 0.59382 0.88447 0.95193 RFO step: Lambda=-3.77754531D-08. 1 2 3 0.00140467 0.00000170 0.00000000 0.00000076 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 R37 R38 R39 R40 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 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 2.84355 2.63594 2.82284 2.63864 2.37654 2.37487 2.90997 2.89915 2.09349 2.92926 2.09364 2.08760 2.92908 2.08921 2.09302 2.92512 2.09641 2.09062 2.92538 2.09061 2.09667 2.09642 2.09159 2.80832 2.89874 2.92517 2.92033 2.09491 2.08989 2.09217 2.57193 2.06965 2.09201 2.09025 2.08757 2.08539 2.09268 2.08860 2.80585 2.06963 2.04401 2.02559 1.91409 1.85238 1.87475 1.96226 1.91343 1.94390 1.91990 1.89593 1.91734 1.91480 1.93125 1.88394 1.92384 1.91708 1.89699 1.93520 1.91591 1.87379 1.94258 1.90916 1.91093 1.90785 1.92893 1.86259 1.94326 1.91090 1.91082 1.92791 1.90667 1.86247 1.93901 1.90575 1.92264 1.90604 1.92231 1.86653 2.16779 1.91293 2.20245 1.90265 1.94778 1.87597 1.94549 1.89498 1.89496 1.88033 1.88853 1.88979 1.95880 1.95405 1.89017 2.11656 2.05561 2.11101 1.93769 1.95150 1.92655 1.88520 1.87773 1.88255 1.93858 1.93218 1.93194 1.88787 1.89010 1.88136 2.11447 2.11061 2.05810 2.15648 1.91815 2.20856 1.45667 -2.70277 -0.62170 0.00874 -3.13934 3.09325 0.97171 -1.07336 0.00246 -3.13813 3.04751 0.95143 -1.10567 0.99105 -1.10503 3.12106 -1.18129 3.00582 0.94872 -3.08172 1.06410 -0.98123 -0.98909 -3.12645 1.11140 1.16635 -0.97102 -3.01635 -0.97015 1.13991 -3.10792 1.11446 -3.05867 -1.02331 -3.09188 -0.98182 1.05353 0.96579 3.10271 -1.14434 3.09246 -1.05380 0.98234 -1.12327 1.01365 3.04978 0.96897 -1.13430 3.10401 -1.14185 3.03805 0.99318 3.09633 0.99305 -1.05182 -0.96515 1.13795 -3.10039 -3.09223 -0.98913 1.05572 1.14740 -3.03268 -0.98783 3.12580 -0.01550 -0.02245 3.11944 -3.03897 -0.96175 1.16825 1.08772 -3.11824 -0.98824 -0.98816 1.08906 -3.06412 -1.08228 1.02446 3.12020 1.07557 -3.10087 -1.00513 -3.12103 -1.01429 1.08146 -0.99641 1.10127 -3.09674 -3.12844 -1.03076 1.05441 1.06814 -3.11736 -1.03219 3.13914 -0.00231 -0.00275 3.13898 3.12532 -0.01524 -0.01641 3.12622 0.00006 -0.00003 0.00006 -0.00001 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00000 0.00000 -0.00003 0.00006 0.00000 -0.00006 -0.00004 0.00010 0.00010 -0.00012 -0.00002 -0.00001 0.00003 -0.00006 -0.00019 0.00011 -0.00004 0.00014 0.00009 -0.00004 -0.00005 -0.00007 0.00004 -0.00003 0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00009 0.00003 0.00006 0.00009 -0.00003 -0.00006 -0.00102 -0.00099 -0.00100 0.00026 0.00030 -0.00309 -0.00320 -0.00322 -0.00024 -0.00028 0.00001 0.00008 -0.00004 0.00007 0.00014 0.00001 -0.00002 0.00004 -0.00008 0.00002 -0.00004 0.00004 0.00002 -0.00005 0.00004 0.00009 0.00003 0.00012 -0.00013 -0.00017 -0.00019 -0.00010 -0.00013 -0.00016 -0.00018 -0.00021 -0.00024 -0.00013 -0.00016 -0.00015 -0.00011 -0.00014 -0.00013 -0.00013 -0.00015 -0.00015 0.00011 0.00010 0.00012 0.00020 0.00019 0.00021 0.00013 0.00012 0.00014 0.00003 0.00004 0.00001 0.00005 0.00007 0.00003 0.00008 0.00009 0.00006 0.00135 0.00126 0.00138 0.00129 -0.00060 -0.00060 -0.00037 -0.00049 -0.00048 -0.00025 -0.00059 -0.00059 -0.00036 -0.00057 -0.00056 -0.00056 -0.00055 -0.00054 -0.00054 -0.00066 -0.00065 -0.00064 0.00001 0.00000 0.00001 0.00007 0.00006 0.00008 0.00018 0.00017 0.00019 -0.00022 -0.00007 -0.00013 0.00002 0.00131 0.00128 0.00117 0.00113 2.84377 2.63586 2.82313 2.63865 2.37649 2.37480 2.90987 2.89915 2.09349 2.92938 2.09364 2.08761 2.92904 2.08921 2.09304 2.92513 2.09643 2.09061 2.92540 2.09061 2.09667 2.09642 2.09160 2.80839 2.89873 2.92522 2.92037 2.09491 2.08985 2.09218 2.57192 2.06967 2.09200 2.09026 2.08757 2.08538 2.09269 2.08862 2.80597 2.06964 2.04398 2.02556 1.91411 1.85230 1.87471 1.96232 1.91343 1.94394 1.91981 1.89603 1.91746 1.91474 1.93120 1.88394 1.92388 1.91705 1.89696 1.93524 1.91593 1.87374 1.94254 1.90909 1.91093 1.90788 1.92900 1.86260 1.94326 1.91089 1.91086 1.92790 1.90666 1.86246 1.93901 1.90576 1.92265 1.90603 1.92231 1.86650 2.16785 1.91293 2.20239 1.90261 1.94788 1.87607 1.94537 1.89496 1.89494 1.88036 1.88847 1.88959 1.95890 1.95401 1.89031 2.11665 2.05557 2.11096 1.93762 1.95154 1.92652 1.88523 1.87777 1.88255 1.93860 1.93217 1.93195 1.88785 1.89008 1.88137 2.11438 2.11064 2.05817 2.15656 1.91812 2.20850 1.45565 -2.70376 -0.62270 0.00901 -3.13904 3.09016 0.96851 -1.07659 0.00222 -3.13841 3.04753 0.95152 -1.10571 0.99112 -1.10489 3.12107 -1.18131 3.00586 0.94864 -3.08170 1.06405 -0.98119 -0.98907 -3.12650 1.11144 1.16644 -0.97099 -3.01624 -0.97028 1.13974 -3.10811 1.11436 -3.05880 -1.02347 -3.09206 -0.98203 1.05330 0.96566 3.10255 -1.14449 3.09235 -1.05394 0.98220 -1.12340 1.01349 3.04964 0.96908 -1.13420 3.10413 -1.14165 3.03825 0.99340 3.09646 0.99317 -1.05168 -0.96513 1.13800 -3.10038 -3.09218 -0.98906 1.05575 1.14748 -3.03258 -0.98777 3.12715 -0.01425 -0.02106 3.12073 -3.03957 -0.96234 1.16788 1.08723 -3.11873 -0.98850 -0.98875 1.08848 -3.06448 -1.08285 1.02391 3.11965 1.07502 -3.10141 -1.00567 -3.12169 -1.01493 1.08081 -0.99640 1.10127 -3.09673 -3.12837 -1.03070 1.05449 1.06833 -3.11719 -1.03200 3.13892 -0.00239 -0.00288 3.13900 3.12663 -0.01396 -0.01524 3.12735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.006705 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025145e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 5 11 13 18 11 18 6 7 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 14 13 15 16 30 31 32 17 33 34 35 36 37 38 39 18 40 1.5047 1.3949 1.4938 1.3963 1.2576 1.2567 1.5399 1.5342 1.1078 1.5501 1.1079 1.1047 1.55 1.1056 1.1076 1.5479 1.1094 1.1063 1.548 1.1063 1.1095 1.1094 1.1068 1.4861 1.5339 1.5479 1.5454 1.1086 1.1059 1.1071 1.361 1.0952 1.107 1.1061 1.1047 1.1035 1.1074 1.1052 1.4848 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 13 1 1 1 6 6 7 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 1 1 3 13 13 13 15 15 16 2 2 2 12 12 31 11 11 17 12 12 12 34 34 35 12 12 12 37 37 38 14 14 18 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 11 18 6 7 19 7 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 3 14 14 15 16 30 16 30 30 12 31 32 31 32 32 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 40 40 4 17 17 117.1132 116.0578 109.6695 106.1338 107.4152 112.4294 109.6317 111.3772 110.0023 108.6285 109.8555 109.7098 110.6527 107.9419 110.2281 109.8406 108.6897 110.8786 109.7737 107.3603 111.3016 109.3867 109.488 109.3118 110.5198 106.7187 111.3407 109.4864 109.4818 110.4613 109.2442 106.7116 111.0971 109.1915 110.1592 109.2078 110.14 106.9444 124.205 109.6028 126.1911 109.0139 111.5995 107.4852 111.4685 108.5744 108.573 107.735 108.2047 108.2767 112.2308 111.9589 108.2988 121.27 117.7779 120.9521 111.0217 111.8125 110.3833 108.0142 107.586 107.8624 111.0725 110.7055 110.6919 108.167 108.2945 107.794 121.1501 120.9293 117.9207 123.557 109.9019 126.5411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 18 18 18 13 13 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 3 3 15 15 15 16 16 16 30 30 30 13 13 13 16 16 16 30 30 30 13 13 13 15 15 15 30 30 30 11 11 33 33 14 14 40 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 5 5 5 11 11 13 13 13 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 6 7 19 3 14 12 31 32 4 17 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 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179.0674 -0.8732 -0.9402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:15,16,10,8,9,6,7,17,14,13,12,5,18,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;;s2s12;s11;s12;s12;s14;s2s4s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.823352 0.000000 2.310424 4.957216 0.000000 4.964470 2.310264 5.097433 0.000000 1.423553 6.992583 2.788760 6.263391 0.000000 2.412876 6.975809 3.089303 6.403690 1.528115 0.000000 2.412775 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13228 0.85932 0.94333 0.89975 1.00884 1.19862 1.25777 0.14023 0.35269 0.45759 1.13232 0.85930 0.94928 0.88328 1.01055 1.20148 1.24306 0.14315 0.37424 0.44007 1.13247 0.85920 0.97436 0.83981 1.30541 1.07279 1.02453 0.43820 0.20859 0.35386 1.13247 0.85920 0.97542 0.83747 1.30168 1.06569 1.03395 0.44195 0.21052 0.36047 1.17436 0.81406 0.74542 0.52083 0.74529 0.90325 0.93263 -0.04648 0.07223 0.09693 1.17421 0.81418 0.72293 0.62346 0.90324 0.92231 0.87054 0.14274 0.18296 0.11163 1.17423 0.81418 0.72386 0.62220 0.86701 0.88843 0.93414 0.07785 0.14670 0.21218 1.17424 0.81424 0.72348 0.61557 0.85955 0.89500 0.92634 0.05776 0.14617 0.20174 1.17425 0.81426 0.72444 0.60599 0.88245 0.91174 0.88673 0.13071 0.16388 0.11279 1.17425 0.81427 0.72440 0.60623 0.90327 0.89216 0.88362 0.14241 0.12759 0.12599 1.17450 0.81389 0.80460 0.20968 0.87542 0.86009 0.76258 0.06426 0.06432 0.14677 1.17429 0.81416 0.72659 0.52830 0.86055 0.88541 0.88792 0.02962 0.11030 0.07349 1.17434 0.81413 0.74846 0.59888 0.74639 0.91307 0.95780 0.00770 0.11237 0.20329 1.17441 0.81395 0.76554 0.53385 0.91475 0.95036 0.74844 0.03542 0.15180 0.21064 1.17422 0.81431 0.72596 0.68417 0.88378 0.91951 0.92105 0.15765 0.21204 0.20948 1.17422 0.81433 0.72651 0.67824 0.93194 0.91892 0.87267 0.23474 0.21075 0.13368 1.17441 0.81394 0.76477 0.53935 0.91386 0.95126 0.74895 0.04316 0.15595 0.20388 1.17450 0.81399 0.80584 0.18164 0.87129 0.86230 0.76961 0.05484 0.06823 0.14632 0.51910 0.25970 0.51516 0.27386 0.51810 0.23413 0.51764 0.26346 0.51563 0.27296 0.51798 0.27609 0.51888 0.27175 0.51915 0.26872 0.51833 0.27938 0.51823 0.28442 0.51969 0.27322 0.51960 0.26025 0.51788 0.25218 0.51600 0.26360 0.50984 0.19545 0.51381 0.27475 0.51548 0.26785 0.51404 0.26030 0.51361 0.24527 0.51438 0.28159 0.51507 0.26885 0.50991 0.19792 -0.1635 0.4734 -1.2519 1.3484 -79.9353 -116.8460 -108.7765 4.0478 0.6151 -3.5753 21.9173 -14.9934 -6.9239 4.0478 0.6151 -3.5753 23.9848 1.1246 4.0028 -11.9200 6.7093 -7.0137 -3.1463 -5.2412 1.2318 -3.5685 -11497.1279 -673.7611 -538.9314 11.9143 -92.6436 24.4025 -12.8832 -40.4945 -3.0149 -2166.6772 -2143.7637 -202.9271 -23.4326 11.7879 -14.0335 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 0 232.1473999999999 AuxInfo=1/0/N:15,16,10,8,9,6,7,17,14,13,12,5,18,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;;s2s12;s11;s12;s12;s14;s2s4s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.975637 0.000000 2.345114 5.110388 0.000000 5.105686 2.338592 5.238065 0.000000 1.504744 7.297665 2.803680 6.595637 0.000000 2.489052 7.824621 3.328195 7.240099 1.539888 0.000000 2.429177 8.348951 4.215440 7.320524 1.534163 2.554930 0.000000 3.857177 9.296985 4.526668 8.768495 2.531210 1.550097 2.986812 0.000000 3.820088 9.743634 5.216157 8.835599 2.529932 2.988205 1.550001 2.552936 0.000000 4.316288 10.166752 5.526868 9.350063 2.963089 2.557754 2.558383 1.547905 1.548042 0.000000 1.394880 4.835129 1.257610 4.426012 2.474496 3.209862 3.689802 4.613368 4.961002 5.380183 0.000000 8.416675 2.445480 7.384549 4.264692 9.715903 10.178579 10.791727 11.634082 12.175372 12.571360 7.244423 0.000000 7.270795 1.493785 6.584640 2.762933 8.654829 9.187338 9.619648 10.687220 11.062078 11.507541 6.223505 1.533948 0.000000 2.354806 3.638149 2.448922 2.941207 3.762522 4.463077 4.731804 5.949474 6.154793 6.625226 1.486100 6.082696 4.916751 0.000000 9.744078 3.811189 8.866337 5.177157 11.096753 11.553137 12.111021 13.037027 13.534873 13.936490 8.641073 1.547935 2.509239 7.392089 0.000000 8.627073 2.955047 7.356200 4.972155 9.832762 10.423564 10.915122 11.805024 12.243163 12.744671 7.382034 1.545373 2.546847 6.373861 2.556419 0.000000 3.635276 2.359191 2.939001 2.450709 4.938822 5.534710 6.017182 7.001936 7.390575 7.821323 2.482049 4.789307 3.746995 1.361006 6.162992 5.053088 0.000000 4.827549 1.396309 4.422375 1.256729 6.237858 6.836857 7.173161 8.344345 8.623058 9.088184 3.856021 3.741238 2.452255 2.479434 4.950290 4.266498 1.484791 0.000000 2.118814 7.315574 2.462956 6.903887 1.107826 2.178262 2.195439 2.832139 2.849359 3.409414 2.576063 9.681329 8.731350 3.998031 11.122668 9.631384 4.998517 6.388950 0.000000 2.672848 7.901539 3.962737 7.076304 2.165330 1.107909 2.814622 2.188298 3.386855 2.832403 3.553931 10.249323 9.175254 4.538290 11.545176 10.647525 5.672968 6.829568 3.081627 0.000000 2.762369 7.297779 2.810709 7.008519 2.178809 1.104708 3.505593 2.197980 3.987589 3.519444 2.984264 9.567043 8.693356 4.240179 10.969794 9.805184 5.105313 6.452943 2.477207 1.789387 0.000000 2.670076 8.223401 4.389633 7.146372 2.174225 3.507467 1.105560 3.988487 2.201408 3.522531 3.811223 10.644957 9.451759 4.707438 11.945450 10.673578 5.958951 7.043467 2.507087 3.815099 4.334539 0.000000 2.612859 8.430149 4.748689 7.156312 2.160876 2.817107 1.107580 3.391482 2.188792 2.838158 4.000568 10.869803 9.614881 4.805704 12.113415 11.137272 6.152607 7.170615 3.093548 2.623167 3.816679 1.783178 0.000000 4.211407 9.416287 4.407050 9.106776 2.811118 2.185211 3.401350 1.109373 2.834618 2.182317 4.756874 11.712108 10.857147 6.197230 13.167690 11.746608 7.144568 8.562143 2.660095 3.100262 2.507703 4.224393 4.075202 0.000000 4.662029 9.811953 5.195166 9.340983 3.490053 2.184242 3.990083 1.106307 3.516237 2.195556 5.327835 12.088113 11.185624 6.601978 13.472434 12.336957 7.590135 8.905291 3.833150 2.510003 2.533890 5.035188 4.215992 1.777850 0.000000 4.607592 10.524955 6.201854 9.446081 3.487185 3.989213 2.184137 3.515653 1.106305 2.194929 5.835929 12.965648 11.790184 6.914308 14.285117 13.045274 8.194115 9.346147 3.854848 4.207118 5.032783 2.537715 2.507141 3.846546 4.362804 0.000000 4.181379 9.882397 5.147363 9.179780 2.815231 3.408171 2.186459 2.836395 1.109510 2.181662 5.114891 12.279015 11.248153 6.408862 13.687966 12.211825 7.548048 8.851540 2.685072 4.076121 4.228679 2.513244 3.101200 2.667225 3.846915 1.777876 0.000000 4.491635 10.314874 6.000969 9.309065 3.379898 2.834279 2.837071 2.180760 2.181092 1.109377 5.666467 12.720432 11.588321 6.756473 14.022926 13.018027 8.003883 9.169426 4.089524 2.658186 3.845849 3.849927 2.667115 3.093846 2.505452 2.503507 3.093396 0.000000 5.375728 11.190707 6.415954 10.436974 3.965086 3.518041 3.518259 2.191335 2.191210 1.106824 6.384939 13.582777 12.553438 7.677781 14.969345 13.711659 8.845250 10.143467 4.234096 3.844035 4.362771 4.365876 3.849377 2.502079 2.540539 2.540925 2.498976 1.780870 0.000000 8.369528 2.622742 7.193514 4.606653 9.605217 9.910465 10.781866 11.342469 12.112277 12.378933 7.154004 1.108579 2.145648 6.097497 2.172158 2.169898 4.787863 3.933444 9.574640 9.979790 9.210546 10.742415 10.863537 11.417938 11.709619 12.958916 12.221461 12.526545 13.370295 0.000000 7.386976 2.118176 6.928048 2.665987 8.808147 9.229034 9.740778 10.759646 11.202132 11.560918 6.448369 2.204472 1.105920 5.081404 2.740588 3.522817 4.053792 2.684488 9.014153 9.088097 8.757160 9.649550 9.616420 11.033573 11.190919 11.907682 11.489857 11.539626 12.628226 2.527098 0.000000 7.445502 2.120007 6.938973 2.744162 8.860219 9.550698 9.693667 11.045300 11.170411 11.749766 6.485829 2.202011 1.107131 5.130513 2.834130 2.798202 4.082182 2.728374 8.929440 9.545087 9.157860 9.407490 9.687262 11.212640 11.626734 11.827401 11.347088 11.833895 12.802608 3.088747 1.793782 0.000000 2.488593 4.062164 3.382061 2.672179 3.993299 4.741264 4.663234 6.233173 6.174647 6.702819 2.219244 6.452856 5.121254 1.095211 7.621597 6.878885 2.141286 2.712678 4.446899 4.605346 4.725254 4.589349 4.518685 6.627158 6.893342 6.800318 6.575092 6.685836 7.790939 6.563294 5.134298 5.205900 0.000000 9.995008 4.176946 9.252850 5.247694 11.382517 11.962797 12.296870 13.454868 13.753909 14.263121 8.950458 2.202517 2.782358 7.647052 1.107044 2.833188 6.478160 5.184092 11.407813 11.953942 11.456585 12.039962 12.292360 13.588696 13.958991 14.446718 13.903608 14.347803 15.307112 3.102425 3.096469 2.655503 7.785235 0.000000 9.847727 4.108923 9.129155 5.159812 11.229992 11.593090 12.226874 13.101711 13.666235 13.991834 8.816523 2.211783 2.766841 7.520107 1.106112 3.528081 6.367550 5.090979 11.357086 11.484609 11.021847 12.126098 12.136206 13.316782 13.478297 14.402481 13.902325 13.995515 15.042050 2.522771 2.535285 3.207810 7.655005 1.790642 0.000000 10.593863 4.625738 9.541694 6.207471 11.898754 12.315064 12.974283 13.769936 14.363644 14.735073 9.428929 2.192631 3.477821 8.254904 1.104694 2.790276 6.974069 5.867907 11.864969 12.353551 11.669366 12.822666 13.023381 13.848300 14.178388 15.150072 14.470158 14.860910 15.746540 2.525582 3.763716 3.842660 8.568252 1.784625 1.787018 0.000000 7.826493 2.598039 6.405642 4.755756 8.955932 9.559265 10.078175 10.895145 11.355334 11.857754 6.536743 2.198252 2.789761 5.665048 3.520723 1.103539 4.345752 3.844796 8.684743 9.860931 8.925259 9.846091 10.373498 10.780075 11.445633 12.185262 11.270957 12.189753 12.796947 2.527881 3.822500 3.106368 6.293281 3.840103 4.381795 3.811440 0.000000 8.905484 3.409876 7.795977 5.068486 10.144768 10.870584 11.115126 12.255996 12.475544 13.094959 7.731274 2.196508 2.833399 6.665963 2.807291 1.107397 5.425813 4.542351 9.940539 11.092653 10.338943 10.770429 11.334099 12.200132 12.860369 13.215132 12.436202 13.368281 14.071083 3.098042 3.842140 2.634342 7.068347 2.632067 3.837366 3.129323 1.790579 0.000000 9.546090 3.931781 8.116926 6.032201 10.694923 11.224662 11.835050 12.569774 13.119716 13.576859 8.256764 2.194713 3.507476 7.330483 2.817014 1.105241 5.987675 5.287686 10.441864 11.485050 10.541555 11.618775 12.093397 12.461916 13.063128 13.955784 13.046244 13.882874 14.518001 2.509619 4.372337 3.828703 7.895102 3.202809 3.824745 2.597583 1.790272 1.787722 0.000000 4.061565 2.496982 2.669580 3.383748 5.150719 5.656225 6.385977 7.034901 7.635727 8.003750 2.715529 4.715195 3.990305 2.141042 6.202657 4.773093 1.095204 2.219675 5.012524 5.957080 5.063041 6.367285 6.667690 7.032279 7.588917 8.522722 7.664617 8.302389 8.967063 4.577921 4.452427 4.452530 3.117014 6.616260 6.513871 6.877687 3.913347 5.278206 5.585461 0.000000 1.5892891 0.0986306 0.0964657 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= 208 208 208 208 208 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 8833 LenP2D= 27671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.88D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 207 207 207 207 207 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.014025967744 -845.975124812224 0.038901155521 -846.309778920257 -0.334654108034 -846.289734585335 0.020044334923 -846.447332383548 -0.157597798214 -846.487802126621 -0.040469743073 -846.488301878626 -0.000499752005 -846.488368806484 -0.000066927857 -846.488375796471 -0.000006989987 -846.488522344807 -0.000146548336 -846.488520315730 0.000002029077 -846.488522951287 -0.000002635557 -846.488522936464 0.000000014823 -846.488522986864 -0.000000050400 -846.488522990813 -0.000000003949 -846.488522990979 -0.000000000166 -846.488522991030 -0.000000000051 -846.488522991024 0.000000000006 -846.488522991 18 8.436191810926e+02 -4.543076189714e+03 1.569587416106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43233579e-02 1.86254067e-01 -4.92527409e-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 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 1 1 1 1 1 1 1 1 0.005257178 -0.027222092 -0.003185883 0.004306346 0.019021455 0.004732481 -0.006174039 0.048947251 0.012357511 0.008429007 -0.048227203 -0.014912792 -0.035740316 0.014627198 0.000719707 0.002297191 0.004980062 -0.007344093 0.007011167 -0.008237253 0.003712526 -0.003276219 0.000386797 -0.001728023 -0.002405299 0.000587938 0.000008157 -0.004479471 0.001393053 -0.001932377 0.027232760 -0.039839962 -0.006914456 -0.002683375 0.002683799 0.006527463 0.029303761 -0.003185705 -0.009661112 -0.012667115 0.000623522 0.008478467 -0.000617818 -0.002163838 -0.004999405 -0.002782139 0.003467799 0.002652720 0.014431231 -0.001376983 -0.003605197 -0.028521162 0.039383027 0.015626535 -0.001908374 0.008010227 0.003733061 0.000192321 -0.007825847 -0.003385236 0.005169576 0.004019285 0.003750383 0.000795166 -0.001817623 0.006735978 0.002761845 -0.003570986 -0.006033282 -0.001785687 0.006095667 0.004724422 0.001160343 0.004068876 -0.005681472 -0.004614696 -0.004957759 0.001417181 -0.002904100 0.005250670 0.005510488 0.001240383 -0.005399850 -0.005710564 -0.006729457 0.002398605 -0.002387716 -0.003059323 0.004188115 -0.005837451 -0.000456517 -0.005292110 -0.005709566 0.001700594 -0.006617009 0.002671076 0.000347310 -0.006053961 -0.001528694 0.002429404 -0.005491887 0.004191830 0.001124269 -0.003210785 -0.007265173 0.004121795 0.003995073 0.000626286 -0.005420741 0.001967382 0.002565595 0.002143152 -0.005638157 0.004681142 0.005140668 0.004027322 0.000384014 -0.000369621 0.006005886 0.002015468 0.048947251 0.011499679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -846.512500565056 -846.512575422314 -0.000074857258 -846.512546619878 0.000028802437 -846.512545485309 0.000001134569 -846.512547072358 -0.000001587049 -846.512547077713 -0.000000005356 -846.512547123668 -0.000000045955 -846.512547135850 -0.000000012182 -846.512547136117 -0.000000000267 -846.512547136148 -0.000000000031 -846.512547136186 -0.000000000038 -846.512547136 11 8.423378175454e+02 -4.477111759594e+03 1.537557444881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810768 -18.806989 -18.763861 -18.762146 -10.034300 -10.033126 -9.958415 -9.954323 -9.938697 -9.938107 -9.913229 -9.898614 -9.898272 -9.897623 -9.896680 -9.895004 -9.891425 -9.882826 -1.010276 -1.006623 -0.933047 -0.930837 -0.762245 -0.748689 -0.734723 -0.684282 -0.675675 -0.653029 -0.618609 -0.609302 -0.561905 -0.553903 -0.519972 -0.509635 -0.503291 -0.485623 -0.481608 -0.440239 -0.434928 -0.426009 -0.417448 -0.410265 -0.404879 -0.397229 -0.392907 -0.389010 -0.386268 -0.364991 -0.364638 -0.355293 -0.347352 -0.345273 -0.338810 -0.337225 -0.329226 -0.320265 -0.305705 -0.301170 -0.297901 -0.294749 -0.288978 -0.283916 -0.279681 -0.275426 -0.261230 -0.259780 -0.250708 -0.235108 -0.230419 -0.121761 -0.023539 0.035975 0.046620 0.054610 0.080879 0.092872 0.100756 0.108131 0.109504 0.112145 0.114541 0.117460 0.119157 0.121277 0.123157 0.136934 0.139300 0.144198 0.154959 0.163935 0.166930 0.171472 0.175130 0.177025 0.181038 0.185161 0.189847 0.192921 0.196689 0.198136 0.200822 0.207057 0.208855 0.213294 0.219257 0.223486 0.228077 0.239536 0.250035 0.251642 0.262649 0.270057 0.277116 0.281118 0.290414 0.293372 0.299235 0.304229 0.306861 0.309784 0.316452 0.319133 0.325676 0.335269 0.344945 0.352268 0.357633 0.365946 0.367186 0.370716 0.370985 0.383510 0.396995 0.402801 0.406486 0.412854 0.432844 0.439958 0.448900 0.465219 0.467914 0.472863 0.480755 0.488389 0.494177 0.499538 0.505328 0.522617 0.539244 0.560907 0.584795 0.603303 0.649545 0.685556 0.698228 0.702895 0.726294 0.740036 0.745924 0.774726 0.805647 0.811374 0.829725 0.838615 0.842282 0.850547 0.870726 0.882257 0.921405 0.937755 0.939334 0.946667 0.955976 0.964370 0.971205 0.983398 1.008955 1.022402 1.038221 1.044016 1.046159 1.058394 1.098548 1.105876 1.107546 1.123706 1.132958 1.135900 1.149215 1.172188 1.188432 1.195778 1.205558 1.218854 1.231858 1.254889 1.305082 1.318566 1.338244 1.386029 1.412057 1.437210 1.648614 1.678583 1.758599 1.793653 22.295025 22.432787 22.460398 22.477860 22.540591 22.569280 22.590513 22.597117 22.627114 22.649463 22.658706 22.662298 22.678478 22.704544 41.503926 41.525928 41.546544 41.558183 29.115477 29.115206 29.117220 29.117172 15.956999 15.957048 15.959520 15.958548 15.953007 15.954866 15.959235 15.958622 15.956804 15.958483 15.956921 15.958502 15.957191 15.957174 2.484389 2.481813 2.809877 2.800399 1.415294 1.559901 1.483629 1.559438 1.408138 1.633659 1.342841 1.671870 1.611121 1.437666 1.641113 1.405647 1.121225 1.805428 1.252933 1.185100 1.183182 1.591669 1.971015 1.438662 1.467891 1.333964 1.416106 1.244237 1.285465 1.271131 1.380331 1.477465 1.232793 1.318363 1.249019 1.116493 1.559058 1.896263 1.122852 1.306748 1.658146 1.406576 1.346427 1.324206 1.533252 1.375518 1.618268 2.170009 2.053353 2.376443 2.464531 1.912117 2.341521 1.961762 2.185922 2.046851 1.181053 1.224789 1.097577 1.095458 1.178008 1.099128 1.193995 1.299481 1.384233 1.317350 1.195993 1.389510 1.057403 1.347967 0.883918 1.900009 1.718969 1.401771 1.347151 1.595649 1.446469 1.489574 1.733114 1.160549 1.205230 1.487325 1.477854 1.230328 1.270214 1.332040 1.404109 1.189638 1.562657 1.592955 1.385116 1.500312 1.312271 1.305169 1.355613 1.514149 1.327971 1.414240 1.525859 1.672292 1.382447 1.502750 1.737060 1.297199 1.639859 1.699312 1.488761 1.433688 1.560603 1.610677 1.653831 1.688779 1.598698 1.878906 1.844886 2.007466 2.171243 1.695262 2.753621 2.450282 2.414475 2.342272 2.320063 2.267531 2.277331 2.575361 2.454848 2.190267 2.673216 2.205065 1.827340 2.612617 2.405521 2.008986 1.892132 1.876254 1.892192 2.234186 2.662327 2.415698 2.644653 2.518745 2.609589 2.793026 2.732645 2.877732 2.915740 2.768241 2.758868 2.886829 2.877509 2.981820 2.950199 3.061763 3.088205 3.011015 2.833416 2.881762 2.903332 3.018116 2.678612 2.888588 2.794371 2.787660 2.772488 2.580309 2.612487 2.598911 2.609114 2.701357 2.782518 2.723258 2.744172 2.837457 2.745045 2.818426 2.660113 2.642372 2.724637 2.852495 2.908256 2.934533 2.928815 2.872773 5.060542 5.069045 5.369116 5.304778 57.409722 57.406601 57.420468 57.409296 57.384137 57.411583 57.398985 57.412137 57.396935 57.371793 57.374588 57.376408 57.388453 57.395029 105.850223 105.847688 105.841121 105.839795 8.423378175454D+02 PT3224.900S 2017-07-31T10:08:58.000+02:00 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 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 H H H H H H H H -0.250435 -0.236721 -0.209199 -0.218832 0.041468 -0.468218 -0.460765 -0.414102 -0.407240 -0.394196 0.223888 -0.090630 -0.276426 -0.299164 -0.702158 -0.695999 -0.309535 0.251457 0.221205 0.210978 0.247775 0.218902 0.211409 0.205926 0.209374 0.212134 0.202283 0.197356 0.207093 0.220154 0.229943 0.220402 0.294706 0.211434 0.216673 0.225657 0.241115 0.204032 0.216083 0.292172 0.00000 -10.03313 -9.95841 -9.95432 -9.93870 -9.93811 -9.91323 -9.89861 -9.89827 -9.89762 -9.89668 -9.89500 -9.89142 -9.88283 -1.01028 -1.00662 -0.93305 -0.93084 -0.76225 -0.74869 -0.73472 -0.68428 -0.67568 -0.65303 -0.61861 -0.60930 -0.56191 -0.55390 -0.51997 -0.50964 -0.50329 -0.48562 -0.48161 -0.44024 -0.43493 -0.42601 -0.41745 -0.41027 -0.40488 -0.39723 -0.39291 -0.38901 -0.38627 -0.36499 -0.36464 -0.35529 -0.34735 -0.34527 -0.33881 -0.33723 -0.32923 -0.32027 -0.30570 -0.30117 -0.29790 -0.29475 -0.28898 -0.28392 -0.27968 -0.27543 -0.26123 -0.25978 -0.25071 -0.23511 -0.23042 -0.12176 -0.02354 0.03597 0.04662 0.05461 0.08088 0.09287 0.10076 0.10813 0.10950 0.11214 0.11454 0.11746 0.11916 0.12128 0.12316 0.13693 0.13930 0.14420 0.15496 0.16393 0.16693 0.17147 0.17513 0.17702 0.18104 0.18516 0.18985 0.19292 0.19669 0.19814 0.20082 0.20706 0.20885 0.21329 0.21926 0.22349 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85922 0.95010 0.92168 0.98327 1.18950 1.23502 0.17531 0.37816 0.45989 1.13242 0.85925 0.95197 0.90480 0.98016 1.18794 1.24220 0.16695 0.39037 0.45865 1.13254 0.85915 0.97665 0.85527 1.30771 1.04344 1.02238 0.45399 0.22515 0.37077 1.13254 0.85915 0.97777 0.85504 1.30858 1.04464 1.01872 0.45422 0.22196 0.37155 1.17450 0.81400 0.74749 0.55704 0.69669 0.89785 0.93386 -0.03249 0.06068 0.11227 1.17428 0.81422 0.72452 0.62752 0.88373 0.91431 0.87031 0.11336 0.18668 0.12482 1.17427 0.81421 0.72355 0.63548 0.86147 0.87908 0.92844 0.07329 0.13645 0.21957 1.17430 0.81426 0.72238 0.63299 0.84750 0.88513 0.92108 0.06507 0.13934 0.19850 1.17430 0.81427 0.72279 0.62616 0.86365 0.90601 0.88392 0.11036 0.16364 0.13183 1.17430 0.81429 0.72297 0.62782 0.89611 0.87927 0.87806 0.14734 0.11994 0.12758 1.17461 0.81400 0.80605 0.22484 0.86256 0.84684 0.74588 0.05284 0.06244 0.15863 1.17433 0.81418 0.72615 0.54309 0.85178 0.87598 0.88713 0.02565 0.09897 0.08263 1.17446 0.81410 0.75022 0.62110 0.70669 0.89702 0.96789 0.01168 0.10557 0.21368 1.17444 0.81398 0.76403 0.54734 0.90766 0.94625 0.73945 0.02902 0.14622 0.21432 1.17426 0.81434 0.72420 0.69677 0.87334 0.91197 0.91712 0.15652 0.21138 0.21738 1.17426 0.81435 0.72530 0.68959 0.93023 0.91057 0.86368 0.23801 0.20521 0.13677 1.17444 0.81400 0.76386 0.54255 0.90697 0.94624 0.74206 0.02747 0.14418 0.21553 1.17461 0.81400 0.80628 0.22076 0.86063 0.84808 0.74620 0.04897 0.05958 0.16229 0.51253 0.25441 0.51105 0.28465 0.51312 0.25003 0.51338 0.27109 0.51131 0.27984 0.51280 0.28659 0.51435 0.27831 0.51471 0.27775 0.51308 0.28909 0.51297 0.29507 0.51474 0.28094 0.51443 0.26869 0.51265 0.25414 0.51140 0.26665 0.50507 0.20901 0.50944 0.28169 0.51080 0.27322 0.51030 0.26598 0.50945 0.24872 0.50966 0.28999 0.51104 0.27529 0.50498 0.21084 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 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 H H H H H H H H -0.284573 -0.274688 -0.247056 -0.244184 0.038103 -0.433760 -0.445817 -0.400559 -0.396937 -0.387680 0.251315 -0.079887 -0.262410 -0.282710 -0.697275 -0.687966 -0.277298 0.258607 0.233066 0.204295 0.236853 0.215527 0.208851 0.200614 0.207348 0.207538 0.197834 0.191959 0.204320 0.216885 0.233219 0.221950 0.285922 0.208868 0.215974 0.223712 0.241833 0.200348 0.213673 0.284184 0.00000 -1.86512064e-01 1.26032564e-01 -9.52790665e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4741 0.3203 -0.2422 0.6213 -76.1361 -117.5230 -107.7364 3.9892 0.4352 -3.1198 24.3291 -17.0578 -7.2713 3.9892 0.4352 -3.1198 23.7316 -2.6164 41.1032 -16.7979 6.3217 6.9448 -9.2434 -4.3637 16.7517 -3.1147 -12614.3885 -712.1444 -432.9211 76.9689 -183.4859 120.7838 -17.5114 -153.9186 -5.8683 -2407.7985 -2342.4663 -183.2707 -26.1918 -29.3324 10.2440 0 -846.5125471 4.479E-9 2.156E-5 18.0880911,-12.6820818,-5.4060093,2.9658533,0.3235384,-2.3194742 C01 [X(C14H22O4)] -0.1865121 0.1260326 -0.0952791 @ 0.000087697 -0.000020176 0.000006688 -0.000071725 0.000026176 0.000014775 0.000011932 -0.000026464 -0.000014931 -0.000011908 0.000054135 -0.000001079 -0.000089740 0.000028083 0.000003743 0.000041089 -0.000022757 0.000018563 -0.000000578 0.000007902 -0.000005848 -0.000025325 0.000011724 -0.000003011 0.000005578 -0.000008818 0.000004185 0.000003748 0.000001940 -0.000003271 -0.000062621 0.000014581 0.000013345 -0.000026008 0.000005394 -0.000006086 0.000073755 -0.000047880 -0.000017179 0.000028068 0.000003415 -0.000001925 0.000013224 0.000001067 0.000004746 0.000005995 -0.000001509 0.000004386 -0.000028922 0.000018898 0.000008904 0.000048168 -0.000074986 -0.000014552 0.000004683 -0.000004533 -0.000000844 -0.000003090 0.000006216 -0.000003440 -0.000000172 0.000007540 -0.000004142 0.000002879 -0.000006879 -0.000001704 0.000002404 -0.000006104 -0.000003476 0.000003846 -0.000000756 0.000006873 0.000002018 0.000000777 0.000005160 0.000000947 -0.000005291 -0.000002726 -0.000002295 -0.000004799 -0.000000018 -0.000001359 -0.000002933 -0.000001858 -0.000002364 -0.000004105 -0.000000084 0.000008258 0.000007814 0.000004569 -0.000010515 0.000013476 0.000000898 -0.000002601 0.000010403 0.000003516 -0.000000693 -0.000002858 -0.000012926 -0.000003756 0.000004328 -0.000000296 0.000001473 0.000003677 -0.000002598 -0.000002114 0.000005754 -0.000002209 0.000000636 0.000001593 0.000003687 0.000000122 -0.000003131 0.000001559 -0.000000527 0.000005178 0.000004018 -0.000000208 0.000003909 -0.000005411 232.1473999999999 AuxInfo=1/0/N:15,16,10,8,9,6,7,17,14,13,12,5,18,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;;s2s12;s11;s12;s12;s14;s2s4s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000106607 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:15,16,10,8,9,6,7,17,14,13,12,5,18,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;;s2s12;s11;s12;s12;s14;s2s4s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25916.inp" -scrdir="/scratch/" chk=000106607-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 000106607 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 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000437 0.000090 0.078700 0.027377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.110908e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.7039553256 224 520 224 69 69 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 40 40 40 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 0 232.1473999999999 AuxInfo=1/0/N:15,16,10,8,9,6,7,17,14,13,12,5,18,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;;s2s12;s11;s12;s12;s14;s2s4s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.975636 0.000000 2.345114 5.110387 0.000000 5.105685 2.338592 5.238065 0.000000 1.504744 7.297665 2.803680 6.595637 0.000000 2.489052 7.824620 3.328195 7.240099 1.539888 0.000000 2.429177 8.348951 4.215439 7.320525 1.534163 2.554930 0.000000 3.857178 9.296985 4.526669 8.768496 2.531211 1.550097 2.986812 0.000000 3.820089 9.743634 5.216157 8.835600 2.529933 2.988206 1.550001 2.552936 0.000000 4.316288 10.166751 5.526868 9.350063 2.963089 2.557754 2.558383 1.547904 1.548042 0.000000 1.394880 4.835129 1.257610 4.426012 2.474495 3.209862 3.689802 4.613369 4.961002 5.380182 0.000000 8.416674 2.445480 7.384549 4.264692 9.715903 10.178578 10.791727 11.634082 12.175373 12.571360 7.244423 0.000000 7.270794 1.493785 6.584640 2.762933 8.654829 9.187338 9.619648 10.687220 11.062079 11.507541 6.223505 1.533948 0.000000 2.354805 3.638149 2.448921 2.941207 3.762521 4.463077 4.731803 5.949474 6.154793 6.625225 1.486100 6.082696 4.916751 0.000000 9.744077 3.811189 8.866336 5.177157 11.096753 11.553137 12.111020 13.037028 13.534873 13.936489 8.641072 1.547935 2.509239 7.392089 0.000000 8.627072 2.955047 7.356200 4.972155 9.832761 10.423564 10.915122 11.805024 12.243163 12.744671 7.382034 1.545373 2.546846 6.373861 2.556418 0.000000 3.635276 2.359190 2.939000 2.450710 4.938821 5.534710 6.017182 7.001937 7.390576 7.821323 2.482049 4.789307 3.746995 1.361006 6.162992 5.053087 0.000000 4.827548 1.396309 4.422374 1.256729 6.237857 6.836856 7.173160 8.344345 8.623058 9.088183 3.856021 3.741239 2.452256 2.479434 4.950290 4.266498 1.484791 0.000000 2.118815 7.315574 2.462956 6.903887 1.107826 2.178262 2.195438 2.832140 2.849359 3.409413 2.576063 9.681329 8.731351 3.998031 11.122668 9.631384 4.998517 6.388950 0.000000 2.672848 7.901539 3.962737 7.076305 2.165329 1.107909 2.814622 2.188299 3.386855 2.832402 3.553931 10.249323 9.175254 4.538290 11.545176 10.647525 5.672968 6.829568 3.081627 0.000000 2.762369 7.297779 2.810709 7.008519 2.178808 1.104707 3.505593 2.197980 3.987589 3.519443 2.984264 9.567044 8.693357 4.240179 10.969795 9.805184 5.105313 6.452943 2.477206 1.789387 0.000000 2.670077 8.223400 4.389633 7.146373 2.174225 3.507468 1.105560 3.988488 2.201408 3.522530 3.811223 10.644957 9.451759 4.707438 11.945450 10.673578 5.958951 7.043467 2.507086 3.815099 4.334539 0.000000 2.612859 8.430149 4.748689 7.156312 2.160877 2.817108 1.107581 3.391483 2.188792 2.838158 4.000568 10.869804 9.614881 4.805704 12.113416 11.137272 6.152607 7.170615 3.093548 2.623167 3.816679 1.783179 0.000000 4.211407 9.416286 4.407050 9.106776 2.811117 2.185211 3.401350 1.109373 2.834619 2.182317 4.756874 11.712107 10.857147 6.197230 13.167690 11.746607 7.144568 8.562142 2.660094 3.100262 2.507702 4.224393 4.075202 0.000000 4.662029 9.811952 5.195166 9.340983 3.490053 2.184242 3.990083 1.106307 3.516237 2.195556 5.327835 12.088113 11.185624 6.601977 13.472434 12.336956 7.590135 8.905290 3.833150 2.510003 2.533890 5.035188 4.215992 1.777850 0.000000 4.607593 10.524955 6.201854 9.446081 3.487185 3.989215 2.184137 3.515653 1.106305 2.194929 5.835929 12.965648 11.790184 6.914308 14.285117 13.045274 8.194115 9.346146 3.854848 4.207118 5.032783 2.537715 2.507141 3.846546 4.362804 0.000000 4.181379 9.882397 5.147364 9.179780 2.815231 3.408172 2.186459 2.836395 1.109510 2.181662 5.114891 12.279015 11.248153 6.408862 13.687966 12.211825 7.548048 8.851540 2.685072 4.076121 4.228678 2.513243 3.101200 2.667225 3.846915 1.777876 0.000000 4.491635 10.314873 6.000969 9.309064 3.379898 2.834280 2.837071 2.180760 2.181091 1.109378 5.666467 12.720432 11.588320 6.756472 14.022925 13.018026 8.003883 9.169425 4.089523 2.658186 3.845848 3.849926 2.667114 3.093846 2.505452 2.503508 3.093396 0.000000 5.375729 11.190707 6.415955 10.436975 3.965087 3.518041 3.518260 2.191335 2.191211 1.106825 6.384940 13.582777 12.553439 7.677782 14.969345 13.711659 8.845251 10.143467 4.234096 3.844036 4.362771 4.365877 3.849377 2.502079 2.540539 2.540927 2.498976 1.780870 0.000000 8.369527 2.622742 7.193513 4.606653 9.605216 9.910464 10.781866 11.342469 12.112277 12.378932 7.154003 1.108579 2.145648 6.097497 2.172158 2.169897 4.787862 3.933444 9.574639 9.979790 9.210546 10.742414 10.863537 11.417937 11.709619 12.958916 12.221461 12.526545 13.370295 0.000000 7.386976 2.118176 6.928048 2.665988 8.808147 9.229034 9.740778 10.759647 11.202133 11.560918 6.448370 2.204472 1.105920 5.081405 2.740587 3.522816 4.053793 2.684489 9.014154 9.088097 8.757161 9.649551 9.616421 11.033573 11.190919 11.907682 11.489858 11.539626 12.628227 2.527097 0.000000 7.445502 2.120007 6.938973 2.744163 8.860219 9.550698 9.693668 11.045301 11.170411 11.749766 6.485830 2.202010 1.107131 5.130513 2.834130 2.798201 4.082182 2.728375 8.929441 9.545087 9.157861 9.407491 9.687263 11.212640 11.626734 11.827402 11.347089 11.833895 12.802609 3.088746 1.793783 0.000000 2.488593 4.062164 3.382060 2.672179 3.993299 4.741264 4.663234 6.233173 6.174647 6.702819 2.219244 6.452856 5.121254 1.095210 7.621597 6.878884 2.141286 2.712678 4.446898 4.605346 4.725254 4.589349 4.518685 6.627157 6.893341 6.800318 6.575092 6.685835 7.790940 6.563293 5.134299 5.205901 0.000000 9.995007 4.176946 9.252850 5.247694 11.382517 11.962796 12.296869 13.454868 13.753909 14.263121 8.950458 2.202517 2.782357 7.647052 1.107044 2.833188 6.478160 5.184092 11.407813 11.953941 11.456585 12.039962 12.292360 13.588695 13.958990 14.446718 13.903608 14.347803 15.307112 3.102425 3.096469 2.655502 7.785235 0.000000 9.847726 4.108922 9.129154 5.159811 11.229991 11.593089 12.226873 13.101711 13.666235 13.991833 8.816523 2.211782 2.766841 7.520107 1.106112 3.528081 6.367549 5.090979 11.357086 11.484609 11.021847 12.126097 12.136206 13.316781 13.478296 14.402480 13.902324 13.995514 15.042050 2.522770 2.535284 3.207809 7.655005 1.790641 0.000000 10.593862 4.625738 9.541693 6.207472 11.898754 12.315064 12.974283 13.769937 14.363645 14.735072 9.428929 2.192631 3.477821 8.254905 1.104694 2.790276 6.974069 5.867908 11.864969 12.353551 11.669366 12.822666 13.023381 13.848300 14.178387 15.150072 14.470158 14.860909 15.746540 2.525582 3.763716 3.842660 8.568252 1.784626 1.787018 0.000000 7.826493 2.598040 6.405643 4.755757 8.955932 9.559266 10.078176 10.895146 11.355335 11.857754 6.536744 2.198252 2.789762 5.665049 3.520722 1.103539 4.345752 3.844797 8.684743 9.860932 8.925260 9.846091 10.373499 10.780075 11.445633 12.185263 11.270958 12.189753 12.796948 2.527881 3.822500 3.106368 6.293281 3.840103 4.381795 3.811440 0.000000 8.905484 3.409876 7.795976 5.068486 10.144767 10.870583 11.115126 12.255997 12.475544 13.094958 7.731273 2.196508 2.833400 6.665963 2.807292 1.107397 5.425813 4.542352 9.940538 11.092654 10.338943 10.770429 11.334099 12.200131 12.860369 13.215131 12.436201 13.368280 14.071083 3.098042 3.842141 2.634342 7.068347 2.632067 3.837366 3.129324 1.790579 0.000000 9.546090 3.931782 8.116926 6.032201 10.694923 11.224662 11.835050 12.569774 13.119717 13.576858 8.256764 2.194713 3.507476 7.330484 2.817014 1.105242 5.987675 5.287686 10.441864 11.485050 10.541556 11.618775 12.093397 12.461916 13.063128 13.955784 13.046244 13.882874 14.518001 2.509620 4.372337 3.828703 7.895102 3.202809 3.824745 2.597583 1.790272 1.787722 0.000000 4.061565 2.496982 2.669580 3.383748 5.150719 5.656224 6.385977 7.034902 7.635728 8.003749 2.715529 4.715195 3.990305 2.141042 6.202656 4.773093 1.095203 2.219675 5.012524 5.957080 5.063042 6.367285 6.667691 7.032278 7.588916 8.522722 7.664617 8.302388 8.967063 4.577921 4.452427 4.452530 3.117014 6.616260 6.513870 6.877687 3.913348 5.278206 5.585461 0.000000 C14H22O4 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 0 232.1473999999999 AuxInfo=1/0/N:15,16,10,8,9,6,7,17,14,13,12,5,18,11,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:8.3,9.3,13.3,14.3,15.1,16.1/rA:40OOO1O1CCCCCCC3CCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;;s2s12;s11;s12;s12;s14;s2s4s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5892892 0.0986306 0.0964657 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= 11628 NPrTT= 58414 LenC2= 8833 LenP2D= 27671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.88D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 207 207 207 207 207 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.053302002454 -845.930581432905 0.122720569549 -846.293115232750 -0.362533799845 -846.301832445713 -0.008717212963 -846.444373399784 -0.142540954071 -846.511295019969 -0.066921620185 -846.511709805880 -0.000414785911 -846.512392703002 -0.000682897122 -846.512429502484 -0.000036799483 -846.512487086050 -0.000057583566 -846.512484145071 0.000002940979 -846.512487761421 -0.000003616351 -846.512487757619 0.000000003802 -846.512487833894 -0.000000076274 -846.512487838011 -0.000000004117 -846.512487838667 -0.000000000656 -846.512487838715 -0.000000000048 -846.512487838738 -0.000000000023 -846.512487839 18 8.423380263079e+02 -4.477111971368e+03 1.537557501895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239631. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.54D+02 1.35D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.04D+02 2.91D+00. 120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 5.61D-01 7.20D-02. 120 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.04D-04 2.13D-03. 58 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.41D-08 1.36D-05. 6 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.70D-12 1.42D-07. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 4.74D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.991 2.770 144.571 3.012 -2.582 119.712 356.168 16.739 290.417 3.759 -17.202 191.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2180.900S 2017-07-31T10:18:37.000+02:00 -18.81077 -18.80699 -18.76386 -18.76214 -10.03430 -10.03312 -9.95841 -9.95433 -9.93870 -9.93810 -9.91323 -9.89860 -9.89827 -9.89762 -9.89667 -9.89500 -9.89142 -9.88283 -1.01028 -1.00662 -0.93305 -0.93084 -0.76224 -0.74869 -0.73472 -0.68428 -0.67568 -0.65303 -0.61861 -0.60930 -0.56191 -0.55390 -0.51997 -0.50964 -0.50329 -0.48562 -0.48161 -0.44024 -0.43492 -0.42600 -0.41745 -0.41027 -0.40488 -0.39723 -0.39291 -0.38901 -0.38627 -0.36499 -0.36464 -0.35529 -0.34735 -0.34527 -0.33882 -0.33723 -0.32922 -0.32026 -0.30571 -0.30117 -0.29790 -0.29475 -0.28898 -0.28392 -0.27968 -0.27543 -0.26123 -0.25978 -0.25071 -0.23511 -0.23042 -0.12176 -0.02354 0.03598 0.04662 0.05461 0.08088 0.09288 0.10075 0.10813 0.10951 0.11215 0.11454 0.11746 0.11916 0.12128 0.12315 0.13693 0.13930 0.14420 0.15496 0.16394 0.16693 0.17147 0.17513 0.17702 0.18103 0.18516 0.18985 0.19294 0.19669 0.19813 0.20083 0.20706 0.20885 0.21329 0.21926 0.22349 0.22808 0.23954 0.25005 0.25164 0.26265 0.27006 0.27712 0.28111 0.29041 0.29337 0.29925 0.30423 0.30685 0.30978 0.31646 0.31914 0.32569 0.33527 0.34495 0.35227 0.35764 0.36596 0.36720 0.37072 0.37099 0.38350 0.39699 0.40281 0.40649 0.41286 0.43284 0.43995 0.44890 0.46522 0.46791 0.47286 0.48074 0.48838 0.49417 0.49954 0.50533 0.52261 0.53926 0.56090 0.58479 0.60331 0.64958 0.68555 0.69825 0.70290 0.72630 0.74004 0.74594 0.77471 0.80565 0.81139 0.82973 0.83863 0.84229 0.85055 0.87075 0.88226 0.92141 0.93776 0.93934 0.94666 0.95597 0.96437 0.97121 0.98340 1.00897 1.02242 1.03823 1.04401 1.04616 1.05839 1.09856 1.10587 1.10755 1.12371 1.13296 1.13590 1.14923 1.17219 1.18845 1.19579 1.20556 1.21886 1.23185 1.25490 1.30510 1.31855 1.33826 1.38603 1.41206 1.43719 1.64860 1.67858 1.75860 1.79364 22.29502 22.43279 22.46040 22.47786 22.54059 22.56928 22.59051 22.59712 22.62712 22.64946 22.65871 22.66230 22.67848 22.70454 41.50393 41.52593 41.54654 41.55818 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 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 H H H H H H H H -0.284582 -0.274691 -0.247062 -0.244187 0.037937 -0.433812 -0.445602 -0.400241 -0.396903 -0.387942 0.251352 -0.079684 -0.262595 -0.282719 -0.697421 -0.687949 -0.277302 0.258627 0.233127 0.204286 0.236865 0.215515 0.208775 0.200533 0.207317 0.207554 0.197809 0.191985 0.204344 0.216853 0.233252 0.221992 0.285919 0.208903 0.215995 0.223738 0.241820 0.200352 0.213656 0.284184 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 O O O O C C C C C C C C C C C C C C -0.284582 -0.274691 -0.247062 -0.244187 0.271064 0.007339 -0.021312 0.007609 0.008460 0.008387 0.251352 0.137169 0.192649 0.003200 -0.048785 -0.032121 0.006882 0.258627 0.00000 1.89932805e-01 -1.16098143e-01 -1.01066401e-01 2.66991441e+02 2.76987082e+00 1.44570629e+02 3.01203216e+00 -2.58217289e+00 1.19711588e+02 -24.7418 -4.8508 -0.0006 0.0007 0.0015 2.8775 17.3797 25.5769 33.8964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2503 24.1944 33.6531 40.2448 46.4790 67.6909 78.3653 121.7682 130.4246 161.4245 180.5915 207.1193 209.2932 213.8356 236.2954 240.4145 254.0696 277.9712 315.9307 324.4519 347.2811 390.4314 410.4052 430.2606 443.0038 458.3801 507.7514 573.1600 611.4601 639.7727 723.6827 728.6433 783.7841 791.3916 826.1186 838.0554 866.7780 878.7898 891.9922 896.0235 909.7673 918.7330 922.0354 923.8958 950.1279 964.1808 967.6065 979.8729 998.2893 1011.4201 1044.4258 1052.2195 1081.9799 1108.6616 1129.4427 1133.5299 1137.5026 1149.5461 1150.5976 1191.4551 1198.2071 1228.7127 1239.8483 1253.2876 1258.5623 1272.8542 1285.0189 1296.1891 1301.3598 1307.9590 1329.8380 1335.3894 1338.5387 1340.0007 1346.6198 1360.0511 1362.5345 1378.1306 1397.8785 1460.9781 1461.3256 1462.6515 1464.1076 1469.9164 1471.0824 1474.2547 1479.1921 1483.7877 1490.2895 1605.1099 1611.6893 1659.8856 2971.2580 2972.1776 2972.7537 2973.9175 2976.2728 2988.3606 2988.4797 2990.3375 2995.8231 3009.8373 3035.9896 3038.0812 3046.3932 3057.9791 3059.2764 3063.9461 3066.6027 3073.0689 3079.1489 3091.8877 3159.5950 3163.5986 3.7416 3.3848 4.0852 4.5269 4.2413 6.0527 4.1701 4.0809 3.2851 3.9375 3.8118 2.2973 1.1952 1.9734 1.8554 2.1195 2.1776 6.1756 2.9910 2.1900 4.0444 2.7889 2.0025 2.9252 2.9144 2.1851 2.5524 3.3415 4.3492 7.3360 9.8053 7.5200 1.6426 1.9412 2.8911 2.4015 3.4569 1.7710 1.7422 1.6022 2.2870 2.1213 1.7023 1.3252 2.2500 3.1113 1.9217 3.1165 2.7853 1.0868 1.8782 1.0794 1.3092 2.6942 2.0637 3.9127 2.2181 1.7391 2.3183 1.7384 1.4931 1.2785 1.3114 1.2801 1.3253 1.6796 1.4062 1.4149 1.3069 1.3198 1.3516 1.5192 1.4694 1.4477 1.5309 1.4970 1.5684 1.2108 1.2196 1.0723 1.0883 1.0858 1.0919 1.0450 1.0839 1.0602 1.0978 1.0479 1.0597 11.3733 10.8247 6.7067 1.0657 1.0359 1.0631 1.0617 1.0377 1.0616 1.0746 1.0650 1.0652 1.0821 1.0958 1.0980 1.1008 1.1021 1.1055 1.0997 1.1026 1.1005 1.0990 1.0993 1.0986 1.0867 0.0002 0.0012 0.0027 0.0043 0.0054 0.0163 0.0151 0.0357 0.0329 0.0605 0.0732 0.0581 0.0308 0.0532 0.0610 0.0722 0.0828 0.2811 0.1759 0.1358 0.2874 0.2505 0.1987 0.3191 0.3370 0.2705 0.3877 0.6468 0.9581 1.7691 3.0256 2.3523 0.5945 0.7163 1.1625 0.9937 1.5302 0.8058 0.8167 0.7579 1.1153 1.0550 0.8527 0.6665 1.1967 1.7041 1.0601 1.7630 1.6354 0.6550 1.2071 0.7041 0.9030 1.9511 1.5510 2.9620 1.6910 1.3540 1.8083 1.4540 1.2630 1.1372 1.1878 1.1847 1.2368 1.6032 1.3681 1.4006 1.3040 1.3303 1.4083 1.5962 1.5511 1.5316 1.6357 1.6314 1.7155 1.3548 1.4041 1.3485 1.3693 1.3686 1.3791 1.3303 1.3820 1.3577 1.4152 1.3593 1.3866 17.2642 16.5665 10.8871 5.5434 5.3918 5.5355 5.5326 5.4157 5.5856 5.6548 5.6111 5.6328 5.7759 5.9507 5.9709 6.0193 6.0723 6.0959 6.0826 6.1093 6.1236 6.1390 6.1917 6.4619 6.4079 0.5555 0.6093 0.6549 0.1416 0.0047 1.7784 0.1342 0.5616 0.8809 1.2743 1.6101 3.8104 1.3258 0.8446 3.4287 12.3671 6.1305 1.6897 0.6765 3.8164 11.8392 1.0089 4.9205 2.2372 2.8129 0.3486 1.0700 1.8940 0.0585 16.2710 12.8910 2.1262 1.7857 2.3544 0.9270 9.3937 13.1241 4.0827 1.4304 15.9323 1.8578 0.0548 0.4644 5.6200 55.9639 86.9190 34.6381 156.0711 102.9390 57.0831 1.6890 0.4988 7.6715 5.0478 564.0173 1.3181 6.4710 0.5685 1.0980 6.3991 0.8700 4.5123 0.6246 3.7256 45.7351 525.3734 0.2537 17.2295 65.0462 0.4592 0.4473 0.8992 0.5458 6.1527 0.5782 2.1919 7.1517 22.2520 14.3323 2.3496 4.6800 2.9187 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