Gaussian 09 GINC-KIMIK2072 CBGUSER 000149454 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 453.0225829999999 0 1 AuxInfo=1/0/N:27,26,22,24,21,20,28,23,25,19,18,5,11,7,15,16,17,9,10,13,14,6,4,12,8,3,1,2/E:(15,16)/CRV:1.3,2.3,7.3,9.3,13.1,14.1,17.1,19.1,21.1,26.4,27.4,28.4/rA:43P4P4P4OOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;s5;s4;s20s21;s4s18s20;s6s21;s7s18s19;s18;s26;s11s19s27;s20;s21;s22;s22;s23;s24;s24;s5;s26;s19;s27;s9;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8915.inp" -scrdir="/scratch/" chk=000149454.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149454 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 9 11 13 15 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 24 26 26 27 27 6 8 9 10 8 12 13 14 12 15 16 17 21 23 20 36 24 25 40 28 41 42 43 23 25 26 25 28 38 22 23 29 22 24 30 31 32 33 34 35 27 37 28 39 1.618 1.6156 1.6178 1.5011 1.6145 1.6155 1.6165 1.5003 1.6161 1.6163 1.6161 1.5004 1.4384 1.4351 1.4142 0.9724 1.4174 1.2329 0.981 1.2272 0.9809 0.9809 0.9808 1.4362 1.4137 1.389 1.4012 1.3863 1.0162 1.5109 1.519 1.0963 1.5185 1.5229 1.0954 1.0942 1.0975 1.0968 1.093 1.0951 1.3346 1.0792 1.4767 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 9 8 8 8 12 12 13 12 12 12 15 15 16 21 20 1 1 1 2 2 3 3 23 23 25 25 25 28 5 5 5 22 22 23 4 4 4 22 22 24 20 20 20 21 21 31 4 4 4 18 18 20 6 6 6 21 21 34 7 7 18 18 18 27 26 26 28 11 11 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 8 9 12 13 15 16 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 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 8 9 10 9 10 10 12 13 14 13 14 14 15 16 17 16 17 17 23 36 24 2 40 3 41 42 43 25 26 26 28 38 38 22 23 29 23 29 29 22 24 30 24 30 30 21 31 32 31 32 32 18 20 33 20 33 33 21 34 35 34 35 35 18 19 19 27 37 37 28 39 39 19 27 27 104.5488 104.3819 114.8302 103.2152 114.1802 114.372 103.3777 103.8536 115.2156 103.4672 114.5977 114.8126 103.0854 103.588 114.6402 103.4844 115.141 115.3028 109.0185 107.4444 119.9687 131.3822 118.9597 131.8171 118.9544 118.9754 118.9931 119.8742 119.8719 120.2539 126.793 116.5054 116.7016 111.97 111.2411 108.7182 101.9748 110.7179 112.1487 106.2161 108.5119 107.6934 113.1428 111.4661 109.5757 102.6128 113.2354 109.8246 114.0006 110.1937 106.9567 108.95 107.0738 107.6342 112.6167 109.4114 110.9893 109.0164 108.9605 108.5774 112.4866 109.8008 107.9202 123.8084 121.1067 115.0848 123.9788 118.0401 117.98 119.2601 121.9809 118.7586 124.4735 120.8972 114.6294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 8 9 10 6 9 10 6 8 10 12 13 14 8 13 14 8 12 14 15 16 17 12 16 17 12 15 17 23 23 23 21 21 21 36 36 36 1 1 1 25 25 25 26 26 26 23 23 26 26 23 23 25 25 28 28 38 38 25 25 38 38 5 5 5 23 23 23 29 29 29 5 5 5 22 22 22 29 29 29 4 4 4 24 24 24 30 30 30 4 4 4 22 22 22 30 30 30 18 18 37 37 26 26 39 39 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 6 6 6 8 8 8 9 9 9 8 8 8 12 12 12 13 13 13 12 12 12 15 15 15 16 16 16 21 21 21 23 23 23 20 20 20 24 24 24 23 23 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 28 28 28 28 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 24 24 24 2 2 2 40 40 40 1 1 1 3 3 3 41 41 41 2 2 2 42 42 42 43 43 43 22 24 30 18 20 33 22 23 29 21 34 35 4 20 33 4 20 33 7 19 7 19 27 37 27 37 7 18 7 18 11 27 11 27 21 31 32 21 31 32 21 31 32 4 18 33 4 18 33 4 18 33 20 31 32 20 31 32 20 31 32 6 34 35 6 34 35 6 34 35 28 39 28 39 11 19 11 19 -174.1045 -66.0228 59.996 -66.3003 -175.2379 60.0055 81.0739 -169.8636 -45.2319 54.2048 -53.5659 -179.9987 -173.811 -65.7499 59.9976 -78.3959 173.9002 48.2905 65.9073 173.5135 -60.0006 -173.8906 78.4248 -48.3055 174.8667 -77.8267 48.8013 -13.0804 108.859 -132.6062 -132.1294 -10.0696 109.3247 -59.7691 -173.1501 62.878 179.9969 -56.8992 60.4038 -147.307 94.0514 -29.8816 32.6974 -85.9443 150.1228 0.115 -179.9558 -179.8894 0.0398 179.9491 -0.457 -0.0465 179.5474 179.9129 -0.0183 -0.0702 179.9986 179.992 0.0001 -0.025 179.9831 -154.5004 82.1558 -37.3271 -35.4934 -158.8372 81.6799 83.9961 -39.3477 -158.8306 148.3951 -91.8711 31.1844 28.8729 148.6067 -88.3377 -89.6025 30.1313 153.1869 30.8095 153.6397 -86.1005 -88.1311 34.6992 154.9589 147.8404 -89.3293 30.9304 61.9211 -59.0506 -179.2473 179.5268 58.5551 -61.6416 -55.4167 -176.3884 63.4149 0.0264 179.7922 -179.5677 0.1981 -179.9952 -0.0029 0.2314 -179.7764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 22155 NPrTT= 111315 LenC2= 17896 LenP2D= 52413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.88D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 95 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00459 0.00537 0.00666 0.00834 0.00874 0.01199 0.01274 0.01383 0.01393 0.01602 0.01636 0.01775 0.02040 0.02081 0.02337 0.02568 0.02895 0.03372 0.03583 0.03680 0.04148 0.04349 0.04576 0.04765 0.05315 0.05514 0.05669 0.06081 0.06210 0.06399 0.06843 0.07041 0.07158 0.08546 0.08710 0.08919 0.09064 0.09910 0.11211 0.11549 0.11991 0.12311 0.12648 0.12933 0.13458 0.13905 0.14500 0.15062 0.15398 0.15746 0.15922 0.16004 0.16275 0.16705 0.17186 0.17679 0.18441 0.19026 0.19981 0.20420 0.20905 0.22124 0.22659 0.22886 0.23740 0.24944 0.25258 0.26003 0.26302 0.26941 0.27112 0.28025 0.29970 0.30680 0.31378 0.32084 0.32415 0.33052 0.33777 0.34010 0.34061 0.34123 0.34284 0.34370 0.34454 0.35462 0.35600 0.36147 0.36414 0.37251 0.38688 0.40094 0.41238 0.41758 0.42285 0.42983 0.43519 0.44695 0.44909 0.45914 0.46742 0.47100 0.48136 0.48698 0.49695 0.50428 0.51690 0.52780 0.54928 0.55701 0.56396 0.68315 0.69457 0.74167 0.76460 0.78178 0.88839 0.89867 1.37754 4.39055 8.50599 13.50477 189.78727 RFO step: Lambda=-6.80494799D-06. 1 2 3 0.00246126 0.00000880 0.00000000 0.00000343 0.00000123 0.00000123 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 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 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 D105 3.24185 3.32481 3.18284 3.00792 3.26478 3.28750 3.25244 2.97133 3.37404 3.05199 3.22059 3.04808 2.82783 2.78386 2.74983 1.86929 2.80851 2.36448 1.94246 2.46984 2.01733 2.28648 1.87475 2.78650 2.69774 2.61531 2.67563 2.62440 1.93909 2.93954 2.91813 2.09804 2.93834 2.90485 2.08499 2.08642 2.08598 2.08924 2.09119 2.08478 2.60362 2.07028 2.70799 2.05755 1.82671 1.77788 1.97582 1.81178 1.97512 2.06928 1.78952 1.73772 2.01475 1.79640 2.00041 2.08209 1.82548 1.82848 1.84630 1.83387 2.12248 1.98097 1.89733 1.92526 2.03082 2.24768 1.93903 2.19873 1.95903 2.18464 2.01838 2.05292 2.08599 2.12859 2.20695 2.01232 2.05733 2.00203 1.87643 1.94624 1.76755 1.93392 1.92826 1.84516 1.90041 1.86731 1.95228 1.96914 1.92471 1.81808 1.96621 1.88597 1.96545 1.93314 1.89327 1.85721 1.82953 1.96074 2.04790 1.86081 1.90955 1.95579 1.91017 1.81425 1.93812 1.92028 1.92151 2.17143 2.13455 1.97704 2.13822 2.05194 2.08945 2.07235 2.10975 2.09701 2.05152 2.19540 2.03593 1.95863 -2.44167 -0.20007 2.32673 0.46885 -1.79731 -2.57321 -0.67881 1.52927 1.98344 0.13942 -2.11242 -2.21958 -0.42118 1.86692 2.25619 0.41778 -1.82020 2.44215 -1.91640 0.18152 0.65974 -1.26099 2.74294 1.40441 -2.96021 -0.60134 0.09769 2.19794 -2.00521 -2.67294 -0.49181 1.58013 -1.33509 2.99741 0.88124 -1.68643 0.47150 2.52379 -2.02254 2.22029 0.07351 0.93344 -1.10691 3.02950 -0.19013 2.93226 -3.14129 -0.01890 -2.92840 0.12201 0.01926 3.06967 3.06220 -0.06065 0.04712 -3.07573 -2.98351 0.13186 0.02867 -3.13914 -2.62141 1.52637 -0.56491 -0.60673 -2.74213 1.44978 1.43915 -0.69624 -2.78752 2.78194 -1.44592 0.67576 0.67617 2.73149 -1.43001 -1.37384 0.68148 2.80317 0.32937 2.46527 -1.69437 -1.73663 0.39928 2.52282 2.36444 -1.78284 0.34070 0.86844 -1.27372 2.87766 2.90126 0.75910 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0.00231 0.00289 0.00340 -0.00237 -0.00344 -0.00202 0.00527 0.00542 0.00361 0.00475 0.00463 0.00493 -0.00407 -0.00401 -0.00430 -0.00506 -0.00539 -0.00515 0.00216 0.00150 0.00112 -0.00160 -0.00063 -0.00157 -0.00052 0.00045 -0.00049 0.00033 0.00044 -0.00076 -0.00065 -0.00075 -0.00119 0.00039 -0.00005 0.00002 -0.00009 0.00077 0.00066 0.00162 0.00100 0.00092 0.00030 0.00039 0.00037 0.00063 0.00100 0.00099 0.00125 0.00009 0.00008 0.00033 0.00180 0.00118 0.00220 0.00167 0.00105 0.00207 0.00228 0.00165 0.00268 -0.00348 -0.00364 -0.00382 -0.00217 -0.00232 -0.00250 -0.00311 -0.00327 -0.00345 -0.00052 -0.00040 0.00028 -0.00106 -0.00094 -0.00026 -0.00068 -0.00056 0.00012 0.00063 0.00030 0.00111 0.00078 -0.00190 -0.00124 -0.00159 -0.00093 3.24153 3.32378 3.18366 3.00747 3.26498 3.28847 3.25361 2.97104 3.37278 3.05237 3.22099 3.04764 2.82770 2.78430 2.74952 1.86923 2.80834 2.36449 1.94077 2.46935 2.01763 2.27833 1.87465 2.78591 2.69805 2.61545 2.67532 2.62499 1.93908 2.93942 2.91837 2.09804 2.93857 2.90478 2.08502 2.08646 2.08596 2.08920 2.09125 2.08476 2.60350 2.07036 2.70821 2.05761 1.82737 1.77650 1.97664 1.81119 1.97573 2.06903 1.78963 1.73781 2.01386 1.79683 1.99993 2.08291 1.82518 1.82946 1.84737 1.83418 2.12119 1.98056 1.89709 1.92550 2.03004 2.24934 1.93989 2.19797 1.95908 2.18544 2.01813 2.05310 2.08592 2.12867 2.20713 2.01266 2.05674 2.00193 1.87697 1.94670 1.76758 1.93364 1.92756 1.84514 1.89912 1.86778 1.95277 1.96879 1.92533 1.81838 1.96593 1.88611 1.96543 1.93317 1.89313 1.85696 1.82864 1.96073 2.04847 1.86113 1.90977 1.95633 1.91026 1.81434 1.93726 1.92088 1.92110 2.17127 2.13480 1.97696 2.13807 2.05170 2.08979 2.07259 2.10976 2.09672 2.05224 2.19507 2.03552 1.95960 -2.44160 -0.20080 2.32555 0.46916 -1.79664 -2.57281 -0.67833 1.52987 1.98466 0.14013 -2.11227 -2.22136 -0.42271 1.86648 2.25560 0.41694 -1.82138 2.44446 -1.91350 0.18492 0.65737 -1.26443 2.74092 1.40967 -2.95479 -0.59773 0.10244 2.20256 -2.00028 -2.67701 -0.49583 1.57582 -1.34015 2.99202 0.87609 -1.68426 0.47300 2.52491 -2.02415 2.21966 0.07194 0.93292 -1.10646 3.02901 -0.18979 2.93271 3.14113 -0.01955 -2.92915 0.12082 0.01965 3.06962 3.06222 -0.06074 0.04789 -3.07507 -2.98189 0.13287 0.02959 -3.13884 -2.62103 1.52675 -0.56428 -0.60573 -2.74114 1.45103 1.43924 -0.69617 -2.78719 2.78374 -1.44474 0.67796 0.67784 2.73254 -1.42794 -1.37156 0.68314 2.80584 0.32589 2.46163 -1.69818 -1.73879 0.39695 2.52032 2.36133 -1.78611 0.33726 0.86792 -1.27412 2.87794 2.90020 0.75815 -1.37297 -1.17608 2.96506 0.83393 0.05509 3.09954 -2.99294 0.05150 2.98848 -0.12380 -0.05671 3.11420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001565 0.000344 0.008831 0.002459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.109109e-06 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 R41 R42 R43 R44 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 9 11 13 15 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 24 26 26 27 27 6 8 9 10 8 12 13 14 12 15 16 17 21 23 20 36 24 25 40 28 41 42 43 23 25 26 25 28 38 22 23 29 22 24 30 31 32 33 34 35 27 37 28 39 1.7155 1.7594 1.6843 1.5917 1.7276 1.7397 1.7211 1.5724 1.7855 1.615 1.7043 1.613 1.4964 1.4732 1.4551 0.9892 1.4862 1.2512 1.0279 1.307 1.0675 1.21 0.9921 1.4746 1.4276 1.384 1.4159 1.3888 1.0261 1.5555 1.5442 1.1102 1.5549 1.5372 1.1033 1.1041 1.1039 1.1056 1.1066 1.1032 1.3778 1.0955 1.433 1.0888 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 8 8 9 8 8 8 12 12 13 12 12 12 15 15 16 21 20 1 1 1 2 2 3 3 23 23 25 25 25 28 5 5 5 22 22 23 4 4 4 22 22 24 20 20 20 21 21 31 4 4 4 18 18 20 6 6 6 21 21 34 7 7 18 18 18 27 26 26 28 11 11 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 8 9 12 13 15 16 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 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 8 9 10 9 10 10 12 13 14 13 14 14 15 16 17 16 17 17 23 36 24 2 40 3 41 42 43 25 26 26 28 38 38 22 23 29 23 29 29 22 24 30 24 30 30 21 31 32 31 32 32 18 20 33 20 33 33 21 34 35 34 35 35 18 19 19 27 37 37 28 39 39 19 27 27 104.6628 101.8651 113.2063 103.8073 113.1661 118.5613 102.5321 99.564 115.4369 102.926 114.6148 119.2949 104.5923 104.7643 105.7851 105.073 121.6089 113.5013 108.7089 110.3094 116.3573 128.7826 111.0984 125.9781 112.2442 125.1706 115.6447 117.6234 119.5184 121.9594 126.4489 115.2976 117.8761 114.7079 107.5118 111.5116 101.2729 110.8057 110.4814 105.7199 108.8855 106.9887 111.8577 112.8236 110.2776 104.1682 112.6558 108.0584 112.6119 110.7607 108.4764 106.4101 104.8242 112.3422 117.3361 106.6164 109.4092 112.0587 109.4444 103.9491 111.0461 110.0238 110.0944 124.4135 122.301 113.276 122.5109 117.5675 119.7165 118.7367 120.8796 120.1499 117.5436 125.7869 116.6502 -DE/DX = 0.0012|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0014|-DE/DX = -0.0016|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0014|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D104 8 9 10 6 9 10 6 8 10 12 13 14 8 13 14 8 12 14 15 16 17 12 16 17 12 15 17 23 23 23 21 21 21 36 36 36 1 1 1 25 25 25 26 26 26 23 23 26 26 23 23 25 25 28 28 38 38 25 25 38 38 5 5 5 23 23 23 29 29 29 5 5 5 22 22 22 29 29 29 4 4 4 24 24 24 30 30 30 4 4 4 22 22 22 30 30 30 18 18 37 37 26 26 39 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 6 6 6 8 8 8 9 9 9 8 8 8 12 12 12 13 13 13 12 12 12 15 15 15 16 16 16 21 21 21 23 23 23 20 20 20 24 24 24 23 23 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 28 28 28 28 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 24 24 24 2 2 2 40 40 40 1 1 1 3 3 3 41 41 41 2 2 2 42 42 42 43 43 43 22 24 30 18 20 33 22 23 29 21 34 35 4 20 33 4 20 33 7 19 7 19 27 37 27 37 7 18 7 18 11 27 11 27 21 31 32 21 31 32 21 31 32 4 18 33 4 18 33 4 18 33 20 31 32 20 31 32 20 31 32 6 34 35 6 34 35 6 34 35 28 39 28 39 11 19 11 112.2212 -139.8973 -11.4629 133.3118 26.8631 -102.9782 -147.434 -38.8928 87.6204 113.6426 7.9882 -121.0329 -127.1726 -24.1317 106.9667 129.2704 23.9369 -104.29 139.925 -109.8014 10.4005 37.8001 -72.2496 157.1591 80.4665 -169.6077 -34.4542 5.5972 125.9325 -114.89 -153.1482 -28.1789 90.5346 -76.495 171.7389 50.4911 -96.6251 27.0148 144.6025 -115.8833 127.2132 4.212 53.4821 -63.4214 173.5774 -10.8935 168.0062 180.0173 -1.0829 -167.785 6.9906 1.1034 175.8789 175.4511 -3.475 2.6998 -176.2263 -170.9424 7.5552 1.6428 -179.8595 -150.196 87.4547 -32.3667 -34.763 -157.1124 83.0662 82.4575 -39.8919 -159.7133 159.3935 -82.8452 38.7182 38.7416 156.5029 -81.9336 -78.7152 39.0461 160.6095 18.8714 141.2496 -97.0801 -99.5014 22.8768 144.5472 135.4723 -102.1495 19.5208 49.7581 -72.9787 164.8778 166.2299 43.4931 -78.6503 -67.3457 169.9176 47.7741 3.1205 177.5731 -171.5466 2.906 171.3358 -7.022 -3.1584 -DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 0 453.0225829999999 AuxInfo=1/0/N:27,26,22,24,21,20,28,23,25,19,18,5,11,7,15,16,17,9,10,13,14,6,4,12,8,3,1,2/E:(15,16)/CRV:1.3,2.3,7.3,9.3,13.1,14.1,17.1,19.1,21.1,26.4,27.4,28.4/rA:43P4P4P4OOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;s5;s4;s20s21;s4s18s20;s6s21;s7s18s19;s18;s26;s11s19s27;s20;s21;s22;s22;s23;s24;s24;s5;s26;s19;s27;s9;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943682 0.000000 4.835697 2.950164 0.000000 4.324378 5.320878 4.419606 0.000000 7.026681 8.701342 7.838484 3.565778 0.000000 1.618033 3.455298 4.309112 2.810008 5.711063 0.000000 7.899332 8.592326 6.877440 4.103668 3.308670 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AuxInfo=1/0/N:27,26,22,24,21,20,28,23,25,19,18,5,7,9,10,13,14,16,17,6,4,11,8,12,15,1,2,3,42/CRV:1.3,2.3,7.3,9.3,13.1,15.1,17.1,19.1,26.4,27.4,28.4,29.2/rA:43P4P4P4OOOO1OOO1OOOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH2H/rB:;;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;s5;s4;s20s21;s4s18s20;s6s21;s7s18s19;s18;s26;s11s19s27;s20;s21;s22;s22;s23;s24;s24;s5;s26;s19;s27;s9;s13;s11s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.144546 0.000000 5.281339 3.140679 0.000000 3.254986 4.748496 6.673179 0.000000 6.253049 8.010766 9.055533 3.635695 0.000000 1.715511 4.285494 6.818880 2.834959 5.899586 0.000000 6.479407 6.525310 7.130090 3.866604 3.933466 6.609764 0.000000 1.759413 1.727648 4.228953 3.140881 6.479215 2.750736 5.623918 0.000000 1.684288 3.328556 5.524370 4.853557 7.898617 2.639693 8.062463 2.710501 0.000000 1.591724 4.106776 5.366939 3.443901 5.570152 2.761978 6.264270 2.798667 2.816718 0.000000 6.237634 5.125603 3.544497 5.937581 7.033829 7.443169 4.633574 5.215998 7.306282 5.771835 0.000000 4.113277 1.739669 1.785463 5.140694 7.877939 5.433118 5.903866 2.704725 4.627386 4.509289 3.531018 0.000000 3.139826 1.721117 3.247986 5.716964 8.823476 4.563740 7.861851 2.633457 2.601204 3.947819 5.907258 2.707072 0.000000 4.265034 1.572361 4.146587 5.443646 8.889245 4.974625 7.064715 2.791172 4.264238 5.470563 6.117902 2.788805 2.843043 0.000000 5.720180 4.257269 1.615046 6.684976 8.449152 7.266321 6.609518 4.856354 6.278631 5.367696 2.411683 2.692441 4.416116 5.429133 0.000000 6.734075 4.096214 1.704265 7.815575 10.209692 8.149759 7.724968 5.435476 6.931174 6.968897 4.058750 2.764657 4.479255 4.562328 2.635233 0.000000 5.127890 3.260493 1.612973 7.244976 9.828311 6.745359 8.372350 4.440312 4.892943 5.312428 5.005649 2.712269 2.519130 4.300151 2.817931 2.774632 0.000000 4.434327 5.202640 5.964630 2.360476 3.203132 4.785294 2.371200 3.991158 6.073578 3.956757 4.111203 4.771569 6.195494 6.149744 5.458926 7.024746 6.907682 0.000000 5.914796 5.445796 5.161818 4.440242 5.130520 6.646133 2.337447 4.934601 7.337896 5.512707 2.305554 4.331358 6.583191 6.273644 4.397480 5.779390 6.515327 2.374910 0.000000 4.831378 6.790333 8.098140 2.391407 1.455148 4.458793 4.020577 5.181710 6.463502 4.242738 6.585285 6.851249 7.523045 7.701376 7.671252 9.345881 8.726289 2.578787 4.875461 0.000000 3.588762 5.726443 7.898474 1.496426 3.735355 2.507523 5.068414 4.034449 5.012399 3.824766 7.361974 6.388950 6.471087 6.351197 7.967448 9.123979 8.268923 3.633536 5.867445 2.453869 0.000000 4.780032 7.026200 8.847030 2.432658 2.535634 3.872030 5.033661 5.325570 6.265889 4.556342 7.785190 7.448930 7.728505 7.761249 8.660780 10.105658 9.311676 3.753122 6.092431 1.555540 1.554901 0.000000 4.387861 5.702377 7.063866 1.473153 2.419570 4.190554 2.840298 4.221420 6.059303 4.112603 5.553661 5.682747 6.699447 6.489134 6.750752 8.157994 7.845864 1.474552 3.722356 1.544209 2.413231 2.396542 0.000000 2.723167 5.469577 7.711086 2.468058 4.762321 1.486200 6.269979 3.787003 3.905839 3.018311 7.730674 6.345779 5.818733 6.238647 7.888572 9.089355 7.785535 4.439230 6.623816 3.363080 1.537180 2.561321 3.539454 0.000000 5.578431 5.660723 6.076033 3.416636 3.910627 5.965525 1.251228 4.768890 7.147649 5.234076 3.644211 4.939407 6.864762 6.417199 5.488288 6.830988 7.274840 1.427584 1.415884 3.698328 4.760305 4.857907 2.482810 5.727627 0.000000 3.710841 4.606557 5.069352 2.835529 4.025068 4.495567 3.617961 3.471598 5.259530 2.943075 3.646084 4.103882 5.292283 5.826192 4.502851 6.348027 5.859303 1.383962 2.722683 3.172565 4.015344 4.298525 2.469938 4.342028 2.458642 0.000000 4.285320 4.424197 4.044673 4.050106 5.231444 5.418953 4.131535 3.781209 5.595585 3.525677 2.439708 3.456602 5.017812 5.724915 3.225522 5.285731 4.996170 2.421418 2.401564 4.518970 5.308886 5.675611 3.746822 5.513481 2.880622 1.377777 0.000000 5.397418 4.829964 4.041561 4.734568 5.756751 6.447737 3.631470 4.502933 6.669813 4.868432 1.306981 3.524901 5.703201 5.893735 3.104591 4.863626 5.346939 2.812766 1.388772 5.280247 6.140391 6.492526 4.266054 6.586217 2.503966 2.418735 1.433009 0.000000 4.460374 6.639801 7.729277 2.804350 2.129529 4.355271 4.620608 5.051737 6.043622 3.559004 6.366473 6.653557 7.145415 7.730907 7.226654 9.100672 8.244643 2.737247 4.973244 1.110236 2.893163 2.208891 2.194762 3.304377 4.027614 2.826537 4.111340 5.097961 0.000000 4.165606 5.992457 8.428079 2.102721 4.427663 2.830065 5.408386 4.404243 5.417056 4.711378 8.010467 6.807124 6.863855 6.350617 8.639182 9.535628 8.802531 4.358843 6.438525 3.329041 1.103327 2.228445 3.090277 2.180785 5.290158 4.888924 6.129656 6.825804 3.933342 0.000000 5.067860 7.648926 9.460501 3.330333 3.060927 4.097700 6.050513 5.922867 6.419555 4.718601 8.538690 8.147514 8.149276 8.456904 9.259341 10.816736 9.787347 4.608083 6.975673 2.227512 2.226399 1.104086 3.374220 2.627920 5.802450 4.940244 6.298318 7.254165 2.476707 2.881795 0.000000 5.701693 7.716294 9.601961 3.006144 2.604828 4.672822 5.018997 6.060481 7.173657 5.599469 8.351769 8.127080 8.566313 8.298586 9.421334 10.756436 10.160207 4.250651 6.460005 2.168579 2.202954 1.103852 2.801659 3.441310 5.117251 5.049718 6.412112 7.058119 3.078207 2.399482 1.791639 0.000000 5.310207 6.308692 7.696386 2.151915 2.504996 4.962654 2.293414 4.934356 6.948876 5.182259 5.946232 6.248819 7.480368 6.896051 7.394182 8.623435 8.599380 2.080620 3.856708 2.177514 2.952074 2.806673 1.105579 4.317942 2.462677 3.349948 4.487339 4.706692 3.083084 3.305597 3.873856 2.772095 0.000000 2.727328 5.691748 7.556988 2.840163 4.523326 2.127993 6.364522 4.027131 3.959940 2.426413 7.463025 6.375430 5.847038 6.688661 7.565240 9.044019 7.598749 4.294092 6.492064 3.137700 2.193005 2.702651 3.591481 1.106610 5.686046 3.965800 5.109330 6.319888 2.728112 3.100136 2.555748 3.754816 4.530802 0.000000 3.537164 6.307920 8.694011 3.416027 5.383121 2.053381 7.191031 4.690567 4.391094 3.924586 8.832711 7.325868 6.562027 6.952890 8.937211 10.068432 8.663875 5.474070 7.692867 4.090980 2.177468 2.964358 4.447685 1.103220 6.740315 5.430470 6.610176 7.687778 4.088959 2.445661 2.735922 3.678585 5.111347 1.811231 0.000000 6.735755 8.733974 9.724514 4.384852 0.989186 6.353844 4.871751 7.163636 8.331124 5.919547 7.726520 8.624917 9.416676 9.680606 9.060349 10.952200 10.419946 4.027801 5.940791 2.023649 4.257820 2.870771 3.294700 5.096072 4.800728 4.655888 5.837752 6.466029 2.360704 4.990409 3.043528 2.976678 3.476431 4.725509 5.600869 0.000000 3.002877 4.627397 5.410695 2.672852 4.048386 3.768890 4.491914 3.283131 4.559955 1.993310 4.557364 4.456500 5.050992 5.924261 4.986318 6.850162 5.914490 2.125780 3.815828 2.946479 3.537298 3.862245 2.639529 3.543602 3.429463 1.095546 2.143585 3.414730 2.344856 4.518534 4.318701 4.779105 3.697729 3.008342 4.608380 4.535548 0.000000 6.821526 6.021038 5.534089 5.266935 5.838611 7.528879 2.526753 5.698932 8.195428 6.504034 2.485885 4.798969 7.249703 6.682859 4.772569 5.861728 7.005991 3.295065 1.026121 5.725834 6.702701 6.919360 4.531476 7.542698 2.073483 3.747779 3.330650 2.077067 5.911732 7.181217 7.846768 7.180589 4.470216 7.469710 8.597162 6.667018 4.839692 0.000000 4.197772 4.347814 3.574969 4.726868 6.023325 5.571381 5.219940 3.896089 5.276164 3.309093 2.747285 3.374044 4.573627 5.793157 2.692109 5.004144 4.304742 3.405758 3.396781 5.219795 5.864062 6.297610 4.610521 5.794205 3.969069 2.150262 1.088811 2.192343 4.632378 6.727172 6.791925 7.137522 5.449507 5.281404 6.861404 6.528975 2.480185 4.245835 0.000000 2.267122 2.782183 4.761827 5.380389 8.476902 3.499397 8.241771 2.722127 1.027905 3.269365 6.957220 4.047263 1.676660 3.767492 5.673959 6.118233 3.983453 6.329961 7.275599 7.075596 5.761865 7.028891 6.522641 4.791902 7.275080 5.435079 5.523251 6.491584 6.643161 6.162282 7.265646 7.925763 7.391494 4.816462 5.360837 8.960241 4.877290 8.073992 5.102582 0.000000 3.968743 2.343697 2.574887 6.448796 9.345535 5.511203 8.221241 3.439302 3.488898 4.470201 5.634838 2.666624 1.067525 3.450255 3.801410 3.823001 1.505799 6.590834 6.677864 8.110729 7.303293 8.472307 7.281970 6.681140 7.162066 5.584585 5.053159 5.646575 7.662762 7.767478 8.895853 9.332612 8.073056 6.594463 7.471841 9.927258 5.437402 7.289604 4.457392 2.531835 0.000000 5.956388 4.642742 2.514669 6.299321 7.745634 7.353434 5.635754 4.991608 6.793006 5.527176 1.209981 2.981735 5.151287 5.738917 1.209952 3.207019 3.916446 4.755638 3.345187 7.123649 7.668738 8.231307 6.144425 7.810919 4.561956 3.994866 2.666381 2.108672 6.776924 8.338387 8.908532 8.904693 6.677877 7.506363 8.897731 8.395824 4.703879 3.637487 2.503210 6.316386 4.715925 0.000000 6.999301 4.139114 2.313484 8.256777 10.882565 8.364278 8.387958 5.672289 7.003711 7.418667 4.995321 3.157572 4.454402 4.330298 3.535036 0.992073 2.918378 7.698532 6.573531 9.951714 9.510583 10.597184 8.734943 9.420945 7.540362 7.048103 6.079720 5.722397 9.735111 9.841733 11.304695 11.237870 9.186417 9.453539 10.347519 11.641714 7.482380 6.650878 5.793467 6.130263 3.819475 4.167553 0.000000 0.2061918 0.1209759 0.0877903 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= 318 318 318 318 318 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 22155 NPrTT= 111315 LenC2= 17976 LenP2D= 52736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.78D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 317 317 317 317 317 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2534.91609784251 -2533.41551200893 1.500585833578 -2535.29223995358 -1.876727944657 -2535.82588920308 -0.533649249500 -2536.15067633911 -0.324787136023 -2536.24327922170 -0.092602882592 -2536.25281544018 -0.009536218482 -2536.25515345048 -0.002338010296 -2536.25537030837 -0.000216857894 -2536.25538635549 -0.000016047122 -2536.25553413754 -0.000147782046 -2536.25553716559 -0.000003028048 -2536.25553573001 0.000001435576 -2536.25553843658 -0.000002706566 -2536.25553860091 -0.000000164335 -2536.25553860695 -0.000000006038 -2536.25553860824 -0.000000001289 -2536.25553860851 -0.000000000269 -2536.25553860843 0.000000000075 -2536.25553861 19 2.530208562415e+03 -1.343544474506e+04 4.644589184723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357312 IEndB= 357312 NGot= 402653184 MDV= 402424403 LenX= 402424403 LenY= 402312406 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45032830e+00 2.85579837e+00 4.18296339e-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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000599719 0.013994165 -0.000224373 0.018333361 -0.012407543 -0.000852128 -0.014530388 -0.005224812 -0.011013181 0.008746171 -0.016031085 -0.008961367 -0.023986128 -0.010893666 -0.012685851 -0.005252760 -0.017757884 -0.050338519 -0.024216038 0.008435213 -0.027867751 0.018024789 0.033589314 -0.011964937 0.026077704 0.047983577 -0.002999753 -0.032016778 -0.033099617 0.075255749 -0.018296775 -0.048668100 0.029189155 -0.030863807 0.028203863 0.005534503 -0.023335651 -0.024843626 0.035129325 0.071087368 -0.011736478 -0.026154150 -0.017995048 -0.025464037 0.046737211 -0.040073348 0.029867511 -0.018288386 0.057244448 -0.037423850 -0.051586447 -0.001187731 -0.024944144 0.014006082 -0.002674206 0.004490133 -0.006046007 0.002482399 0.011641714 0.004062084 0.019314637 0.014736351 0.000385190 0.007761558 0.015284803 -0.002192447 -0.013106874 -0.003775633 -0.012904976 -0.014676795 0.017868160 0.002085752 0.011925027 -0.004546856 0.010091914 0.011368779 0.020789844 -0.005122865 -0.016070352 -0.021745795 0.008650866 0.040764078 0.032678497 0.000611698 0.006513486 -0.005620942 0.009658385 0.006453707 0.000427595 -0.002161824 0.001668919 0.005459834 0.004499855 -0.002593446 -0.001389617 -0.004383505 -0.011090699 -0.000944585 -0.000623170 -0.009203075 -0.002356507 0.006551453 -0.000754959 0.012283559 -0.000304143 -0.009917694 0.013299981 0.004110024 0.004688888 0.006194475 -0.006905853 -0.007420727 -0.001966620 -0.003078844 0.002065489 -0.002108349 0.002752452 0.002476545 0.001555658 0.004860952 0.001033126 -0.002342616 0.004040254 0.001005767 -0.004236421 0.002970571 -0.000372686 0.000744536 -0.004522998 0.075255749 0.020541962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2536.42403375908 -2536.42407107001 -0.000037310933 -2536.42405723834 0.000013831677 -2536.42407855546 -0.000021317121 -2536.42407955442 -0.000000998960 -2536.42407959739 -0.000000042975 -2536.42407962117 -0.000000023775 -2536.42407962316 -0.000000001993 -2536.42407962342 -0.000000000264 -2536.42407962354 -0.000000000117 -2536.42407962 10 2.526792410416e+03 -1.346491516104e+04 4.661570971317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357312 IEndB= 357312 NGot= 402653184 MDV= 402424403 LenX= 402424403 LenY= 402312406 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. Fock matrices will be formed incrementally for 20 cycles. (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 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-18.828362 -18.827620 -18.825097 -18.815970 -18.815809 -18.808654 -18.807142 -18.806135 -18.792856 -18.791399 -18.785092 -18.781689 -18.779354 -14.113287 -14.104070 -10.089611 -10.074258 -10.031213 -10.007264 -10.002885 -9.996401 -9.991645 -9.953809 -9.948693 -6.528812 -6.527073 -6.523443 -4.745760 -4.745017 -4.744592 -4.743783 -4.743454 -4.742848 -4.740303 -4.739497 -4.739356 -1.038130 -1.027139 -1.019874 -1.010894 -0.998191 -0.989691 -0.974323 -0.962329 -0.951306 -0.947175 -0.940851 -0.932684 -0.918760 -0.909682 -0.907643 -0.902413 -0.774194 -0.761348 -0.736037 -0.683442 -0.674412 -0.653156 -0.631969 -0.613800 -0.599244 -0.583491 -0.569181 -0.555307 -0.545678 -0.535004 -0.530535 -0.521963 -0.520429 -0.503582 -0.496356 -0.478231 -0.467157 -0.463990 -0.449494 -0.446121 -0.438833 -0.434328 -0.428285 -0.426738 -0.421041 -0.416132 -0.414734 -0.406389 -0.404972 -0.399291 -0.392714 -0.390757 -0.367942 -0.360772 -0.355196 -0.351382 -0.343846 -0.335594 -0.333622 -0.331036 -0.325585 -0.318303 -0.315003 -0.313815 -0.312455 -0.309016 -0.301865 -0.297600 -0.295015 -0.291851 -0.284099 -0.280867 -0.279491 -0.275148 -0.274366 -0.272282 -0.266906 -0.264547 -0.257509 -0.245762 -0.126553 -0.125523 -0.081846 -0.078396 -0.052854 -0.036832 -0.024722 -0.016788 -0.004452 0.005989 0.011072 0.018257 0.023418 0.029049 0.031392 0.045350 0.052675 0.056004 0.062557 0.070088 0.073669 0.074366 0.080673 0.089305 0.091143 0.102195 0.103734 0.107118 0.112010 0.117023 0.130663 0.133411 0.141197 0.148174 0.161137 0.164775 0.168224 0.184875 0.190739 0.198600 0.204596 0.207536 0.215177 0.225122 0.236697 0.241943 0.246433 0.253947 0.263291 0.268493 0.283138 0.288526 0.299884 0.302707 0.313151 0.318098 0.327028 0.329949 0.335079 0.336356 0.344087 0.353425 0.358046 0.362312 0.369615 0.377469 0.386512 0.387791 0.393784 0.400974 0.412837 0.416393 0.425536 0.431481 0.446232 0.448995 0.453803 0.460714 0.479661 0.486494 0.489637 0.494809 0.498463 0.512849 0.518681 0.539754 0.541638 0.551678 0.560441 0.569877 0.579681 0.594595 0.604070 0.610327 0.620383 0.629062 0.638146 0.640214 0.647567 0.658901 0.662183 0.674298 0.685469 0.694360 0.698034 0.700069 0.721097 0.724860 0.741921 0.750412 0.764186 0.765583 0.772166 0.781758 0.791971 0.795577 0.804232 0.811317 0.819684 0.829012 0.841464 0.845729 0.851289 0.866337 0.868953 0.880700 0.894426 0.903778 0.913538 0.918488 0.937782 0.957268 0.960905 0.963790 0.970248 0.983017 0.988564 0.999626 1.013686 1.017682 1.027424 1.033941 1.054443 1.061460 1.066973 1.068489 1.086006 1.090616 1.125601 1.130648 1.143370 1.166786 1.192893 1.225236 1.278353 1.284796 1.299542 1.331943 1.354548 1.367919 1.388033 1.413228 1.458185 1.476149 1.517831 1.557546 1.566551 1.630527 1.667344 1.687116 1.711678 1.751190 1.767847 1.800796 4.533001 4.563023 4.575449 4.589861 4.620660 4.634176 4.666086 4.668796 4.710828 6.042742 6.095018 6.162842 22.269550 22.360306 22.405701 22.460224 22.467916 22.544921 22.572975 22.607493 22.659467 31.409702 31.440193 41.349440 41.368188 41.398034 41.413793 41.423414 41.445662 41.471853 41.472971 41.495107 41.500547 41.520532 41.526203 41.532960 41.544127 166.365975 166.428421 166.507907 106.134233 106.134159 106.134001 29.117245 29.117758 29.117026 29.117227 29.115499 29.117798 29.116704 29.116541 29.117996 29.116925 29.117111 29.118601 29.118078 29.118656 22.044311 22.043344 15.958495 15.957836 15.958450 15.959273 15.954506 15.959271 15.958084 15.952783 15.955748 15.612148 15.612619 15.612045 14.680860 14.679504 14.674814 14.680033 14.681597 14.675030 14.679580 14.678680 14.675798 2.257836 2.425099 2.465081 2.530723 2.372301 2.578507 2.576693 2.692069 2.773021 2.773944 2.349346 2.808054 2.821508 2.841385 2.903979 2.316846 1.753556 1.717852 1.814000 1.839687 1.666170 2.071965 2.243366 2.191020 1.748466 1.918135 1.915233 1.649229 1.522833 1.861469 1.955319 1.655713 1.968626 1.535679 1.710527 1.470231 1.574912 1.867743 2.257944 1.770903 1.586401 1.874202 1.949541 2.044783 1.729420 1.753435 2.086399 1.955990 2.152941 2.018291 1.703559 1.966284 2.309975 1.477700 1.647629 2.322882 2.172790 2.159471 2.129886 2.282784 2.323237 2.335404 2.271182 2.272679 2.221181 2.246393 2.344886 2.320507 2.254712 2.385071 2.392632 2.381299 2.347528 2.321968 2.426338 2.405792 2.384729 2.352744 1.945270 2.280953 3.358947 2.101765 2.904573 2.843148 3.656817 2.734677 2.825720 2.131567 2.455571 2.196423 2.382002 2.132559 2.631555 1.858045 1.890715 2.620303 2.156948 2.067912 1.911689 2.017189 1.784336 2.202199 2.087806 2.460531 2.173980 2.162997 1.886163 1.920595 1.763961 1.875788 1.756102 1.904051 2.281293 2.128815 1.728246 1.519035 1.933928 1.904015 2.291759 1.820539 1.829205 1.610118 2.126892 1.858210 1.869634 1.452802 1.745643 2.207888 2.032723 1.740483 1.620229 1.952719 2.011654 1.990034 1.973465 2.130510 2.304242 2.012382 2.153167 2.304194 2.269890 2.363528 2.340482 2.251127 2.290974 2.348318 2.476303 2.223426 2.374160 2.420676 2.168466 2.360952 2.469408 2.023604 2.436939 2.258910 1.988442 2.625843 2.687516 2.411230 2.742067 2.643314 2.391198 1.948199 2.182944 2.586108 2.361687 2.358927 2.162322 2.565392 2.489609 2.515963 2.443392 2.409797 2.465565 2.450607 2.535324 2.548487 2.376106 2.552553 2.513995 2.608547 2.430964 2.528240 2.588071 2.538277 2.642101 2.697692 2.764358 2.674442 2.920662 2.882264 2.728881 2.757466 2.804766 2.755237 2.786567 2.789068 2.756210 2.676088 3.001040 3.156430 2.887698 2.795502 2.833246 2.926659 2.763435 2.945878 2.784906 2.892673 2.920677 2.948670 2.885345 2.969845 2.930046 2.901531 2.850014 2.954286 2.953008 2.989707 3.110474 2.984523 3.085255 2.964735 2.822799 2.992147 3.071980 3.079095 2.882641 2.927657 2.936957 2.983168 2.976678 3.200795 3.441929 4.421150 3.313844 3.518681 3.926569 4.270761 4.099832 4.587291 4.740688 3.768635 4.032698 4.766343 4.925330 5.099764 5.120287 4.938845 5.250303 5.350729 5.210537 5.340208 11.456826 11.454321 11.463079 11.466616 11.459793 11.470247 11.517499 11.512787 11.520139 25.351221 25.360308 25.409873 57.400495 57.399774 57.413401 57.396168 57.409616 57.399791 57.387249 57.372930 57.397695 80.074747 80.074082 105.857890 105.856172 105.852627 105.851079 105.852946 105.851004 105.846801 105.848098 105.844977 105.844929 105.844566 105.844958 105.845695 105.841033 431.243323 431.310656 431.396232 2.526792410416D+03 PT76196.700S 2017-07-30T20:23:09.000+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 41 42 43 P P P O O O O O O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H 1.459601 1.542287 1.452140 -0.220743 -0.391012 -0.491265 -0.223257 -0.768055 -0.660688 -0.576145 -0.224348 -0.799943 -0.648858 -0.528172 -0.661843 -0.652711 -0.559605 -0.161275 -0.377909 -0.148381 -0.044277 -0.561300 -0.097689 -0.327321 0.203335 -0.021969 -0.351933 0.112052 0.250128 0.270541 0.233881 0.278908 0.294504 0.246452 0.217598 0.349587 0.279502 0.358484 0.274337 0.417597 0.425993 0.415510 0.416264 0.00000 -18.82762 -18.82510 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-0.26691 -0.26455 -0.25751 -0.24576 -0.12655 -0.12552 -0.08185 -0.07840 -0.05285 -0.03683 -0.02472 -0.01679 -0.00445 0.00599 0.01107 0.01826 0.02342 0.02905 0.03139 0.04535 0.05268 0.05600 0.06256 0.07009 0.07367 0.07437 0.08067 0.08930 0.09114 0.10220 0.10373 0.10712 0.11201 0.11702 0.13066 0.13341 0.14120 0.14817 0.16114 0.16478 0.16822 0.18487 0.19074 0.19860 0.20460 0.20754 0.21518 0.22512 0.23670 0.24194 0.24643 0.25395 0.26329 0.26849 0.28314 0.28853 0.29988 0.30271 0.31315 0.31810 0.32703 0.32995 0.33508 0.33636 0.34409 0.35343 0.35805 0.36231 0.36962 0.37747 0.38651 0.38779 0.39378 0.40097 0.41284 0.41639 0.42554 0.43148 0.44623 0.44899 0.45380 0.46071 0.47966 0.48649 0.48964 0.49481 0.49846 0.51285 0.51868 0.53975 0.54164 0.55168 0.56044 0.56988 0.57968 0.59459 0.60407 0.61033 0.62038 0.62906 0.63815 0.64021 0.64757 0.65890 0.66218 0.67430 0.68547 0.69436 0.69803 0.70007 0.72110 0.72486 0.74192 0.75041 0.76419 0.76558 0.77217 0.78176 0.79197 0.79558 0.80423 0.81132 0.81968 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0.245300 0.252504 0.358373 0.335665 0.380659 0.298451 0.465650 0.465723 0.432346 0.405344 0.00000 -2.50689518e+00 1.97164147e+00 7.68466956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3719 5.0114 1.9532 8.3385 -191.0735 -164.5491 -202.1257 -21.4429 -10.9211 11.8980 -5.1574 21.3670 -16.2096 -21.4429 -10.9211 11.8980 -142.0268 233.2471 45.2975 -114.3656 -0.1577 63.6285 -76.7937 33.7749 -36.1447 0.0613 -6888.8283 -6961.8886 -1368.8065 714.8588 -552.2848 604.5253 281.3773 -274.6497 53.6274 -1961.3973 -1479.0474 -1402.2584 245.4239 -261.1618 346.9567 0 -2536.4240796 8.323E-9 1.332E-4 -3.8344181,15.8858528,-12.0514347,-15.9422626,-8.1195726,8.8458851 C01 [X(C9H15N2O14P3)] -2.5068952 1.9716415 0.768467 @ -0.000107109 -0.000009579 -0.000158349 -0.000023093 -0.000111710 0.000324723 -0.000058277 0.000336658 0.000300144 0.000031833 0.000009351 0.000083129 -0.000001880 0.000066554 -0.000062496 0.000146559 0.000163045 -0.000024587 -0.000057626 -0.000043587 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-0.000049975 0.000043414 -0.000006681 0.000013886 -0.000040517 0.000037516 -0.000002641 -0.000051905 0.000038785 0.000028343 -0.000014778 0.000022436 0.000009460 -0.000011969 -0.000002406 0.000010728 0.000016080 0.000003214 -0.000135693 0.000211671 -0.000019088 -0.000017593 -0.000359497 0.000198526 0.000565241 -0.000069385 0.000278584 -0.000094943 0.000025408 0.000004046 453.0225829999999 AuxInfo=1/0/N:27,26,22,24,21,20,28,23,25,19,18,5,7,9,10,13,14,16,17,6,4,11,8,12,15,1,2,3,42/CRV:1.3,2.3,7.3,9.3,13.1,15.1,17.1,19.1,26.4,27.4,28.4,29.2/rA:43P4P4P4OOOO1OOO1OOOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH2H/rB:;;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;s5;s4;s20s21;s4s18s20;s6s21;s7s18s19;s18;s26;s11s19s27;s20;s21;s22;s22;s23;s24;s24;s5;s26;s19;s27;s9;s13;s11s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000149454 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C9H15N2O14P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 453.0225829999999 0 1 AuxInfo=1/0/N:27,26,22,24,21,20,28,23,25,19,18,5,7,9,10,13,14,16,17,6,4,11,8,12,15,1,2,3,42/CRV:1.3,2.3,7.3,9.3,13.1,15.1,17.1,19.1,26.4,27.4,28.4,29.2/rA:43P4P4P4OOOO1OOO1OOOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH2H/rB:;;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;s5;s4;s20s21;s4s18s20;s6s21;s7s18s19;s18;s26;s11s19s27;s20;s21;s22;s22;s23;s24;s24;s5;s26;s19;s27;s9;s13;s11s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8175.inp" -scrdir="/scratch/" chk=000149454-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149454 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000521 0.000169 0.088501 0.026318 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.364877e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3740.1276494776 334 768 334 120 120 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 43 43 43 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 0 453.0225829999999 AuxInfo=1/0/N:27,26,22,24,21,20,28,23,25,19,18,5,7,9,10,13,14,16,17,6,4,11,8,12,15,1,2,3,42/CRV:1.3,2.3,7.3,9.3,13.1,15.1,17.1,19.1,26.4,27.4,28.4,29.2/rA:43P4P4P4OOOO1OOO1OOOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH2H/rB:;;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;s5;s4;s20s21;s4s18s20;s6s21;s7s18s19;s18;s26;s11s19s27;s20;s21;s22;s22;s23;s24;s24;s5;s26;s19;s27;s9;s13;s11s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.144545 0.000000 5.281340 3.140679 0.000000 3.254987 4.748496 6.673179 0.000000 6.253049 8.010765 9.055533 3.635694 0.000000 1.715511 4.285494 6.818881 2.834959 5.899586 0.000000 6.479408 6.525310 7.130090 3.866604 3.933466 6.609765 0.000000 1.759413 1.727648 4.228953 3.140881 6.479215 2.750736 5.623919 0.000000 1.684288 3.328556 5.524370 4.853557 7.898616 2.639693 8.062463 2.710501 0.000000 1.591724 4.106775 5.366939 3.443902 5.570152 2.761978 6.264271 2.798667 2.816718 0.000000 6.237634 5.125603 3.544496 5.937581 7.033830 7.443170 4.633575 5.215998 7.306283 5.771835 0.000000 4.113277 1.739668 1.785464 5.140693 7.877938 5.433118 5.903866 2.704724 4.627387 4.509289 3.531018 0.000000 3.139825 1.721117 3.247987 5.716964 8.823476 4.563740 7.861851 2.633457 2.601204 3.947819 5.907258 2.707073 0.000000 4.265034 1.572362 4.146587 5.443646 8.889245 4.974626 7.064716 2.791172 4.264238 5.470563 6.117902 2.788805 2.843043 0.000000 5.720180 4.257269 1.615046 6.684975 8.449152 7.266321 6.609518 4.856354 6.278631 5.367695 2.411683 2.692442 4.416116 5.429134 0.000000 6.734075 4.096215 1.704265 7.815575 10.209692 8.149759 7.724969 5.435476 6.931175 6.968897 4.058750 2.764657 4.479256 4.562328 2.635234 0.000000 5.127889 3.260493 1.612973 7.244976 9.828311 6.745360 8.372350 4.440312 4.892944 5.312428 5.005649 2.712270 2.519130 4.300151 2.817931 2.774632 0.000000 4.434327 5.202639 5.964629 2.360476 3.203132 4.785294 2.371200 3.991158 6.073577 3.956757 4.111203 4.771568 6.195494 6.149744 5.458925 7.024745 6.907682 0.000000 5.914796 5.445796 5.161818 4.440241 5.130520 6.646134 2.337447 4.934601 7.337897 5.512708 2.305554 4.331358 6.583192 6.273644 4.397480 5.779390 6.515327 2.374910 0.000000 4.831378 6.790332 8.098140 2.391407 1.455148 4.458793 4.020578 5.181709 6.463501 4.242738 6.585286 6.851249 7.523045 7.701376 7.671252 9.345881 8.726289 2.578788 4.875461 0.000000 3.588762 5.726443 7.898474 1.496426 3.735354 2.507523 5.068414 4.034449 5.012398 3.824766 7.361975 6.388950 6.471086 6.351198 7.967448 9.123979 8.268923 3.633536 5.867445 2.453869 0.000000 4.780032 7.026199 8.847030 2.432658 2.535634 3.872030 5.033661 5.325570 6.265889 4.556342 7.785191 7.448930 7.728504 7.761249 8.660780 10.105658 9.311676 3.753122 6.092430 1.555539 1.554901 0.000000 4.387861 5.702377 7.063866 1.473153 2.419570 4.190554 2.840299 4.221420 6.059303 4.112603 5.553661 5.682747 6.699447 6.489135 6.750752 8.157994 7.845864 1.474552 3.722356 1.544209 2.413231 2.396542 0.000000 2.723167 5.469577 7.711086 2.468059 4.762321 1.486200 6.269980 3.787003 3.905838 3.018311 7.730674 6.345778 5.818733 6.238648 7.888572 9.089356 7.785535 4.439230 6.623816 3.363080 1.537180 2.561322 3.539454 0.000000 5.578432 5.660722 6.076034 3.416636 3.910627 5.965525 1.251228 4.768889 7.147649 5.234076 3.644212 4.939406 6.864762 6.417200 5.488288 6.830988 7.274840 1.427584 1.415884 3.698328 4.760304 4.857906 2.482810 5.727627 0.000000 3.710842 4.606557 5.069352 2.835530 4.025068 4.495568 3.617962 3.471598 5.259531 2.943075 3.646084 4.103882 5.292284 5.826193 4.502851 6.348028 5.859303 1.383962 2.722683 3.172565 4.015344 4.298525 2.469938 4.342028 2.458643 0.000000 4.285320 4.424196 4.044673 4.050105 5.231444 5.418953 4.131535 3.781208 5.595585 3.525677 2.439708 3.456601 5.017812 5.724915 3.225521 5.285731 4.996170 2.421418 2.401565 4.518970 5.308885 5.675611 3.746821 5.513481 2.880622 1.377777 0.000000 5.397418 4.829964 4.041562 4.734567 5.756750 6.447737 3.631469 4.502933 6.669813 4.868432 1.306982 3.524901 5.703202 5.893735 3.104591 4.863626 5.346939 2.812765 1.388772 5.280247 6.140390 6.492526 4.266054 6.586218 2.503966 2.418734 1.433009 0.000000 4.460375 6.639800 7.729277 2.804351 2.129529 4.355271 4.620608 5.051736 6.043622 3.559005 6.366474 6.653557 7.145415 7.730907 7.226654 9.100672 8.244642 2.737247 4.973244 1.110235 2.893162 2.208891 2.194761 3.304377 4.027614 2.826537 4.111340 5.097961 0.000000 4.165606 5.992456 8.428079 2.102721 4.427663 2.830065 5.408386 4.404242 5.417055 4.711378 8.010468 6.807124 6.863855 6.350617 8.639182 9.535628 8.802530 4.358844 6.438525 3.329041 1.103328 2.228445 3.090277 2.180786 5.290158 4.888924 6.129656 6.825803 3.933343 0.000000 5.067860 7.648925 9.460500 3.330333 3.060926 4.097700 6.050513 5.922866 6.419554 4.718601 8.538690 8.147513 8.149275 8.456904 9.259341 10.816736 9.787346 4.608083 6.975673 2.227512 2.226399 1.104086 3.374220 2.627920 5.802449 4.940244 6.298317 7.254165 2.476707 2.881796 0.000000 5.701693 7.716293 9.601961 3.006144 2.604828 4.672822 5.018998 6.060481 7.173656 5.599469 8.351769 8.127080 8.566313 8.298586 9.421333 10.756437 10.160206 4.250651 6.460005 2.168579 2.202953 1.103851 2.801659 3.441310 5.117251 5.049719 6.412112 7.058119 3.078207 2.399482 1.791639 0.000000 5.310206 6.308691 7.696385 2.151914 2.504995 4.962654 2.293415 4.934355 6.948876 5.182259 5.946232 6.248818 7.480368 6.896051 7.394181 8.623435 8.599379 2.080619 3.856707 2.177514 2.952074 2.806672 1.105578 4.317942 2.462676 3.349948 4.487338 4.706691 3.083084 3.305597 3.873856 2.772096 0.000000 2.727329 5.691748 7.556988 2.840163 4.523325 2.127993 6.364522 4.027132 3.959940 2.426413 7.463026 6.375430 5.847038 6.688662 7.565240 9.044019 7.598749 4.294093 6.492064 3.137700 2.193004 2.702650 3.591481 1.106610 5.686045 3.965800 5.109330 6.319888 2.728112 3.100136 2.555747 3.754815 4.530802 0.000000 3.537164 6.307920 8.694011 3.416027 5.383120 2.053381 7.191031 4.690567 4.391094 3.924586 8.832712 7.325868 6.562027 6.952890 8.937211 10.068432 8.663875 5.474070 7.692867 4.090980 2.177468 2.964358 4.447685 1.103220 6.740315 5.430470 6.610175 7.687778 4.088960 2.445661 2.735922 3.678584 5.111347 1.811231 0.000000 6.735755 8.733973 9.724514 4.384851 0.989186 6.353844 4.871751 7.163636 8.331124 5.919548 7.726521 8.624917 9.416676 9.680607 9.060349 10.952201 10.419946 4.027802 5.940791 2.023649 4.257820 2.870771 3.294700 5.096072 4.800728 4.655888 5.837752 6.466029 2.360704 4.990410 3.043527 2.976678 3.476431 4.725509 5.600869 0.000000 3.002877 4.627397 5.410696 2.672852 4.048385 3.768890 4.491915 3.283131 4.559955 1.993310 4.557365 4.456501 5.050993 5.924262 4.986318 6.850163 5.914490 2.125781 3.815828 2.946478 3.537297 3.862245 2.639529 3.543602 3.429463 1.095546 2.143585 3.414730 2.344855 4.518534 4.318700 4.779104 3.697728 3.008342 4.608380 4.535547 0.000000 6.821526 6.021037 5.534089 5.266934 5.838611 7.528880 2.526752 5.698931 8.195428 6.504034 2.485886 4.798969 7.249703 6.682860 4.772570 5.861729 7.005991 3.295064 1.026121 5.725834 6.702700 6.919360 4.531476 7.542698 2.073483 3.747779 3.330650 2.077067 5.911732 7.181217 7.846767 7.180589 4.470215 7.469710 8.597162 6.667018 4.839692 0.000000 4.197772 4.347814 3.574970 4.726868 6.023325 5.571382 5.219940 3.896089 5.276164 3.309092 2.747286 3.374044 4.573628 5.793157 2.692108 5.004144 4.304742 3.405758 3.396782 5.219794 5.864062 6.297610 4.610521 5.794206 3.969069 2.150262 1.088811 2.192343 4.632378 6.727172 6.791924 7.137522 5.449506 5.281404 6.861404 6.528975 2.480185 4.245835 0.000000 2.267121 2.782183 4.761827 5.380389 8.476901 3.499397 8.241771 2.722127 1.027906 3.269365 6.957220 4.047263 1.676660 3.767491 5.673958 6.118232 3.983452 6.329961 7.275599 7.075595 5.761865 7.028891 6.522641 4.791902 7.275079 5.435079 5.523250 6.491584 6.643161 6.162282 7.265645 7.925763 7.391493 4.816462 5.360837 8.960240 4.877290 8.073992 5.102581 0.000000 3.968743 2.343697 2.574887 6.448797 9.345535 5.511204 8.221241 3.439302 3.488899 4.470200 5.634838 2.666624 1.067525 3.450255 3.801409 3.823001 1.505798 6.590833 6.677864 8.110729 7.303293 8.472306 7.281970 6.681140 7.162066 5.584585 5.053159 5.646575 7.662762 7.767478 8.895852 9.332612 8.073055 6.594464 7.471842 9.927258 5.437402 7.289604 4.457392 2.531836 0.000000 5.956389 4.642742 2.514670 6.299321 7.745634 7.353435 5.635753 4.991608 6.793006 5.527176 1.209980 2.981735 5.151288 5.738917 1.209951 3.207019 3.916446 4.755638 3.345187 7.123649 7.668738 8.231307 6.144425 7.810919 4.561956 3.994866 2.666381 2.108672 6.776923 8.338387 8.908532 8.904693 6.677877 7.506363 8.897731 8.395824 4.703879 3.637488 2.503210 6.316385 4.715925 0.000000 6.999301 4.139114 2.313484 8.256777 10.882565 8.364278 8.387958 5.672289 7.003711 7.418666 4.995321 3.157573 4.454402 4.330298 3.535036 0.992073 2.918378 7.698531 6.573532 9.951714 9.510582 10.597183 8.734943 9.420945 7.540362 7.048104 6.079720 5.722398 9.735110 9.841732 11.304694 11.237870 9.186417 9.453538 10.347519 11.641714 7.482380 6.650879 5.793467 6.130262 3.819474 4.167553 0.000000 C9H15N2O14P3 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 0 453.0225829999999 AuxInfo=1/0/N:27,26,22,24,21,20,28,23,25,19,18,5,7,9,10,13,14,16,17,6,4,11,8,12,15,1,2,3,42/CRV:1.3,2.3,7.3,9.3,13.1,15.1,17.1,19.1,26.4,27.4,28.4,29.2/rA:43P4P4P4OOOO1OOO1OOOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH2H/rB:;;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;s5;s4;s20s21;s4s18s20;s6s21;s7s18s19;s18;s26;s11s19s27;s20;s21;s22;s22;s23;s24;s24;s5;s26;s19;s27;s9;s13;s11s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2061918 0.1209759 0.0877903 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= 22155 NPrTT= 111315 LenC2= 17976 LenP2D= 52736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.78D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 317 317 317 317 317 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2535.14156020214 -2535.39927072301 -0.257710520862 -2535.17893626744 0.220334455568 -2533.71077395845 1.468162308986 -2533.71113441622 -0.000360457768 -2512.97537625371 20.735758162507 -2533.58092854717 -20.605552293456 -2534.94636587657 -1.365437329402 -2536.31460009856 -1.368234221995 -2536.32878303120 -0.014182932639 -2536.40606863933 -0.077285608121 -2536.42305905703 -0.016990417702 -2536.42400838061 -0.000949323586 -2536.42411110978 -0.000102729168 -2536.42413737856 -0.000026268777 -2536.42414205321 -0.000004674654 -2536.42414329368 -0.000001240469 -2536.42414342210 -0.000000128417 -2536.42414345870 -0.000000036606 -2536.42414346486 -0.000000006156 -2536.42414346675 -0.000000001886 -2536.42414346699 -0.000000000241 -2536.42414346703 -0.000000000043 -2536.42414347 23 2.526791989749e+03 -1.346491448310e+04 4.661570700411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357856 IEndB= 357856 NGot= 402653184 MDV= 402423859 LenX= 402423859 LenY= 402311862 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 4.65D+02 9.90D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 1.69D+02 2.13D+00. 129 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 6.61D-01 9.93D-02. 129 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 8.55D-04 2.35D-03. 119 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 2.77D-07 2.92D-05. 22 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 2.64D-11 4.19D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 9.26D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 660 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.299 20.233 228.499 -4.889 5.670 174.710 480.974 40.297 428.028 -28.998 12.676 397.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10661.900S 2017-07-30T21:08:09.000+02:00 -76.56159 -76.56013 -76.55616 -18.82840 -18.82835 -18.82761 -18.82510 -18.81597 -18.81582 -18.80866 -18.80714 -18.80614 -18.79288 -18.79140 -18.78510 -18.78168 -18.77937 -14.11330 -14.10407 -10.08961 -10.07426 -10.03121 -10.00726 -10.00290 -9.99640 -9.99164 -9.95382 -9.94869 -6.52882 -6.52707 -6.52345 -4.74577 -4.74503 -4.74460 -4.74378 -4.74345 -4.74284 -4.74031 -4.73950 -4.73936 -1.03813 -1.02714 -1.01987 -1.01089 -0.99819 -0.98969 -0.97432 -0.96232 -0.95131 -0.94718 -0.94086 -0.93269 -0.91876 -0.90968 -0.90764 -0.90241 -0.77420 -0.76135 -0.73604 -0.68344 -0.67441 -0.65315 -0.63197 -0.61380 -0.59924 -0.58349 -0.56918 -0.55531 -0.54568 -0.53501 -0.53054 -0.52196 -0.52043 -0.50358 -0.49635 -0.47823 -0.46716 -0.46399 -0.44950 -0.44612 -0.43883 -0.43432 -0.42829 -0.42674 -0.42104 -0.41613 -0.41474 -0.40639 -0.40497 -0.39929 -0.39272 -0.39076 -0.36795 -0.36077 -0.35520 -0.35138 -0.34385 -0.33559 -0.33362 -0.33104 -0.32558 -0.31830 -0.31501 -0.31381 -0.31245 -0.30902 -0.30187 -0.29760 -0.29502 -0.29186 -0.28410 -0.28087 -0.27949 -0.27516 -0.27437 -0.27228 -0.26691 -0.26455 -0.25751 -0.24576 -0.12654 -0.12552 -0.08185 -0.07839 -0.05285 -0.03683 -0.02471 -0.01679 -0.00448 0.00597 0.01105 0.01825 0.02341 0.02904 0.03138 0.04537 0.05265 0.05599 0.06255 0.07009 0.07366 0.07437 0.08068 0.08929 0.09115 0.10218 0.10373 0.10711 0.11201 0.11703 0.13065 0.13341 0.14120 0.14818 0.16113 0.16478 0.16822 0.18490 0.19074 0.19860 0.20462 0.20754 0.21520 0.22513 0.23669 0.24197 0.24646 0.25392 0.26325 0.26846 0.28310 0.28850 0.29988 0.30269 0.31313 0.31810 0.32702 0.32996 0.33507 0.33639 0.34407 0.35341 0.35808 0.36230 0.36961 0.37744 0.38648 0.38777 0.39381 0.40098 0.41278 0.41625 0.42548 0.43149 0.44617 0.44896 0.45377 0.46067 0.47966 0.48650 0.48965 0.49485 0.49848 0.51286 0.51868 0.53976 0.54169 0.55167 0.56042 0.56983 0.57965 0.59460 0.60406 0.61031 0.62037 0.62906 0.63815 0.64020 0.64757 0.65890 0.66219 0.67430 0.68549 0.69434 0.69803 0.70009 0.72109 0.72486 0.74194 0.75041 0.76415 0.76555 0.77215 0.78175 0.79198 0.79556 0.80423 0.81132 0.81968 0.82905 0.84146 0.84571 0.85128 0.86634 0.86895 0.88070 0.89443 0.90377 0.91353 0.91846 0.93778 0.95728 0.96089 0.96378 0.97023 0.98301 0.98854 0.99962 1.01369 1.01769 1.02744 1.03393 1.05444 1.06144 1.06699 1.06848 1.08598 1.09060 1.12561 1.13067 1.14334 1.16677 1.19289 1.22525 1.27837 1.28478 1.29954 1.33195 1.35454 1.36792 1.38804 1.41326 1.45817 1.47616 1.51783 1.55753 1.56658 1.63053 1.66739 1.68711 1.71167 1.75117 1.76786 1.80079 4.53303 4.56303 4.57542 4.58987 4.62066 4.63421 4.66609 4.66880 4.71084 6.04274 6.09502 6.16285 22.26954 22.36030 22.40570 22.46022 22.46792 22.54492 22.57298 22.60750 22.65946 31.40970 31.44018 41.34945 41.36819 41.39803 41.41380 41.42341 41.44566 41.47184 41.47296 41.49510 41.50054 41.52053 41.52620 41.53296 41.54413 166.36597 166.42842 166.50791 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 P P P O O O O O O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H 1.447152 1.474228 1.470529 -0.259984 -0.422669 -0.461868 -0.220484 -0.733485 -0.660462 -0.635891 -0.372181 -0.749546 -0.817335 -0.523340 -0.709840 -0.631640 -0.689462 -0.179405 -0.387147 -0.141700 0.008640 -0.509386 -0.015429 -0.372163 0.233557 -0.012233 -0.349977 0.306174 0.240141 0.257787 0.232124 0.264726 0.280302 0.245329 0.252533 0.358380 0.335686 0.380671 0.298542 0.465676 0.465740 0.432352 0.405360 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 24 25 26 27 28 P P P O O O O O O O O O O O O O O N N C C C C C C C C C 1.447152 1.474228 1.470529 -0.259984 -0.064289 -0.461868 -0.220484 -0.733485 -0.194785 -0.635891 -0.372181 -0.749546 -0.351595 -0.523340 -0.277489 -0.226280 -0.689462 -0.179405 -0.006476 0.098441 0.266427 -0.012536 0.264874 0.125698 0.233557 0.323454 -0.051436 0.306174 0.00000 -3.08610030e+00 4.88400219e-01 -9.99002945e-01 2.87298588e+02 2.02325865e+01 2.28499108e+02 -4.88938339e+00 5.66960229e+00 1.74709597e+02 -7.8683 -3.8952 -0.0017 0.0003 0.0013 7.9360 29.5838 32.9760 40.3994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5070 32.9218 40.3558 41.5200 60.3167 63.4149 75.4386 79.1997 93.4606 111.6393 121.0161 146.9770 154.0852 161.4017 177.2560 182.4536 196.3784 199.8434 204.3156 218.7557 236.1200 243.1205 253.9834 258.7105 262.5185 271.3973 285.1838 299.8563 322.7751 333.5781 336.1428 347.3582 357.9412 366.3205 386.1463 394.0055 401.7157 408.7466 432.9626 448.3501 463.3122 511.9766 520.0096 531.6581 538.8176 551.7425 553.6660 575.2763 638.6854 658.5742 672.2508 687.2178 692.8048 709.1187 711.1517 729.1201 758.0258 766.6205 784.8963 787.3039 796.9550 821.8123 828.0942 838.2019 888.1391 894.5090 922.6120 937.1095 955.0114 972.1550 979.6935 984.7656 992.7955 995.4630 1019.9781 1029.5051 1035.3754 1041.9907 1063.6364 1084.2594 1093.7274 1111.0652 1168.1868 1189.2316 1205.7530 1206.6928 1217.8761 1241.8789 1253.4771 1264.1738 1270.0067 1279.7954 1287.6952 1310.7526 1315.8112 1337.0216 1345.9485 1371.1901 1383.1339 1386.1873 1407.5780 1411.5438 1438.7932 1444.5832 1474.8789 1502.7803 1575.5548 1660.0255 1698.5243 2364.1277 2974.5851 2975.4065 3005.4565 3022.2202 3043.4335 3048.6047 3089.8706 3093.7961 3119.8022 3223.6965 3517.1777 3580.6771 3584.9448 8.4464 9.2443 9.2329 10.7093 8.5018 10.4148 6.4937 7.0712 8.8059 6.6899 7.2248 6.6524 6.4924 6.9890 6.7607 5.8373 7.0135 5.9016 7.2042 7.1551 8.6192 1.2268 7.0726 6.0177 3.8310 3.6328 9.8319 7.5554 6.0470 3.2868 5.8186 10.8374 6.7704 10.2586 8.2425 5.8333 3.3912 4.4293 7.5950 5.4610 4.4669 4.1132 6.6856 8.1209 6.9999 7.6176 11.1087 6.6581 7.0953 7.7128 6.6532 5.6832 7.9143 2.3617 9.5701 11.5051 7.5678 12.9955 3.2338 1.8919 3.2310 1.7631 2.6536 1.4453 3.4368 4.9805 2.7675 3.6555 2.8185 2.5124 2.6418 1.8254 1.4267 2.5021 1.6423 3.0887 3.6048 3.9043 3.2158 2.1385 11.7007 1.8111 3.0537 1.6118 1.8494 1.8359 2.0082 1.3652 1.1514 1.2425 1.1591 1.3777 1.4150 1.2646 1.3203 1.2408 1.4599 1.4074 1.3759 1.2724 1.2232 1.4391 1.4420 1.0867 1.0951 2.8181 4.1896 6.9350 4.1615 1.0788 1.0707 1.0825 1.0607 1.0608 1.0856 1.0878 1.1049 1.1046 1.0984 1.0961 1.0774 1.0665 1.0669 0.0043 0.0059 0.0089 0.0109 0.0182 0.0247 0.0218 0.0261 0.0453 0.0491 0.0623 0.0847 0.0908 0.1073 0.1252 0.1145 0.1594 0.1389 0.1772 0.2017 0.2831 0.0427 0.2688 0.2373 0.1556 0.1577 0.4711 0.4003 0.3712 0.2155 0.3874 0.7704 0.5111 0.8111 0.7241 0.5335 0.3224 0.4360 0.8388 0.6468 0.5649 0.6352 1.0652 1.3524 1.1974 1.3663 2.0064 1.2982 1.7053 1.9709 1.7715 1.5814 2.2381 0.6997 2.8516 3.6036 2.5621 4.4999 1.1738 0.6909 1.2091 0.7016 1.0721 0.5983 1.5972 2.3480 1.3880 1.8914 1.5146 1.3990 1.4939 1.0430 0.8285 1.4608 1.0066 1.9288 2.2768 2.4976 2.1435 1.4813 8.2467 1.3173 2.4552 1.3430 1.5842 1.5751 1.7550 1.2406 1.0659 1.1699 1.1015 1.3295 1.3824 1.2801 1.3468 1.3068 1.5582 1.5590 1.5509 1.4405 1.4279 1.6893 1.7588 1.3362 1.4036 3.7497 6.1276 11.2597 7.0736 3.5525 5.5819 5.6465 5.6449 5.7088 5.9245 5.9566 6.2151 6.2293 6.2988 6.7116 7.8526 8.0561 8.0783 0.7457 0.7951 1.2858 1.4747 0.3391 4.0098 3.4041 0.8302 2.4614 0.8810 1.9868 2.7796 8.6553 0.3814 1.1661 11.7858 16.0625 0.3139 8.8469 7.5147 12.1206 101.5321 26.8658 7.3488 15.3031 46.6926 9.0265 16.9841 34.3966 44.5030 76.7547 15.1707 47.3629 95.3621 77.8946 10.8234 30.3839 12.7966 29.2582 5.0277 47.9399 12.6624 19.7642 23.9664 27.2525 9.9921 85.9833 21.7018 44.5925 68.5862 166.6039 61.1054 84.0479 11.1663 92.5842 313.8087 4.1509 93.6701 80.4451 14.2027 56.8212 58.2249 103.3598 194.5023 86.6016 252.3618 55.5581 526.4145 802.0263 52.5735 66.8057 129.5613 120.1577 60.1388 526.5536 145.9776 331.3648 330.5771 47.4988 11.4194 227.7417 16.8222 457.9322 331.3117 681.7304 46.7947 1028.7392 40.3673 7.5119 107.6681 277.7542 65.2454 30.0366 34.7224 5.4768 9.6249 59.4370 270.2008 4.5121 11.4338 826.6709 126.1198 72.6774 18.0040 8.4835 227.4307 49.6579 541.8286 234.2769 1217.9549 502.9505 56.6192 14.3429 18.4601 7.0978 23.8199 11.6088 14.6423 102.5158 8.5876 96.7004 89.0679 19.8697 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.10 -0.09 0.05 0.02 -0.01 0.00 0.05 0.07 -0.05 -0.03 -0.02 0.05 0.28 0.00 -0.05 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