Gaussian 09 GINC-KIMIK2063 CBGUSER 000183602 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:22,21,19,20,13,14,17,18,6,7,15,16,10,11,12,5,4,9,8,23,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:40OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s3;s6s8;s7s8;;s5;s5;s9;s9;s12s15;s12s16;s13;s14;s19s20;s12;s1s2s3;s6;s7;s10;s11;s13;s14;s15;s16;s17;s18;s3;s19;s20;s22;s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14651.inp" -scrdir="/scratch/" chk=000183602.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 22 8 23 23 9 23 34 5 6 7 13 14 10 24 11 25 10 11 15 16 26 27 17 18 22 19 28 20 29 17 30 18 31 32 33 21 35 21 36 40 37 38 39 1.4098 1.4053 1.2058 1.4351 1.3934 1.0246 1.4813 1.4046 1.4046 1.4028 1.4027 1.3962 1.0904 1.3962 1.0904 1.3977 1.3977 1.4087 1.4045 1.0877 1.0877 1.4043 1.4042 1.4937 1.3974 1.0891 1.3975 1.0887 1.3942 1.0875 1.3942 1.0952 1.0895 1.0901 1.3988 1.0889 1.3987 1.0888 1.0883 1.1004 1.098 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 23 5 5 6 4 4 13 4 4 10 4 4 11 1 1 10 3 3 15 6 6 8 7 7 8 17 17 18 5 5 19 5 5 20 9 9 17 9 9 18 12 12 15 12 12 16 13 13 21 14 14 21 19 19 20 12 12 12 37 37 38 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 34 34 6 7 7 13 14 14 10 24 24 11 25 25 10 11 11 15 16 16 8 26 26 8 27 27 18 22 22 19 28 28 20 29 29 17 30 30 18 31 31 15 32 32 16 33 33 21 35 35 21 36 36 20 40 40 37 38 39 38 39 39 2 3 3 117.6758 124.4122 117.6645 117.9233 119.7996 119.7994 120.4006 119.9343 120.0255 120.0402 120.272 119.7938 119.9338 120.272 119.7935 119.934 118.2077 118.2084 123.3618 117.2071 122.2437 120.5492 117.8442 121.579 120.5768 117.8441 121.579 120.5769 119.2033 120.3853 120.4072 119.8179 119.9022 120.2798 119.817 119.9311 120.2519 119.3184 120.9654 119.7161 119.2852 120.6912 120.0236 120.7544 119.8972 119.3484 120.8893 119.9233 119.1873 120.1816 119.834 119.9844 120.1821 119.8429 119.9749 119.9611 120.0164 120.0224 110.7166 112.3754 112.2623 107.2118 107.136 106.8359 123.8205 105.5479 130.6315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 8 8 23 23 34 34 9 9 34 34 6 6 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 13 13 4 4 24 24 4 4 25 25 1 1 11 11 1 1 10 10 3 3 16 16 3 3 15 15 18 18 22 22 17 17 22 22 17 17 17 18 18 18 5 5 28 28 5 5 29 29 9 9 30 30 9 9 31 31 13 13 35 35 14 14 36 36 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 8 8 23 23 9 9 9 9 23 23 23 23 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 10 11 2 3 15 16 15 16 1 2 1 2 13 14 13 14 10 24 10 24 11 25 11 25 19 28 19 28 20 29 20 29 8 26 8 26 8 27 8 27 6 26 6 26 7 27 7 27 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 37 38 39 37 38 39 21 35 21 35 21 36 21 36 12 32 12 32 12 33 12 33 20 40 20 40 19 40 19 40 92.6132 -92.616 0.0077 179.9907 179.9828 -0.0213 -0.0536 179.9423 179.9733 -0.0453 0.0098 179.9913 -89.8747 90.125 89.8959 -90.1044 179.8065 0.0596 0.0373 -179.7096 -179.8064 -0.0595 -0.0372 179.7097 179.9999 0.0 0.0003 -179.9996 -179.9998 -0.0001 -0.0001 179.9996 0.3831 -179.6564 -179.8704 0.0901 -0.3832 179.6566 179.8703 -0.09 173.6351 -6.3258 -0.8467 179.1924 -173.6351 6.3256 0.8467 -179.1926 179.9642 -0.0302 -0.0317 179.9738 -179.9609 0.0313 0.0349 -179.973 0.1057 -179.8641 179.359 -0.6107 -0.1025 179.8656 -179.3557 0.6124 -90.1615 29.6938 150.1555 89.0828 -151.0619 -30.6002 -0.0002 -180.0 179.9997 -0.0001 -0.0001 179.9998 -179.9998 0.0001 -0.0393 179.9305 179.9552 -0.0749 0.033 -179.9354 -179.9592 0.0724 0.0 -179.9999 179.9998 -0.0001 0.0001 180.0 -179.9997 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 76779 LenC2= 11101 LenP2D= 34915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.38D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00840 0.01012 0.01225 0.01498 0.01498 0.01543 0.01623 0.01718 0.01730 0.01776 0.01779 0.01994 0.02020 0.02052 0.02060 0.02063 0.02077 0.02079 0.02084 0.02084 0.02089 0.02090 0.02097 0.02101 0.02104 0.02105 0.02110 0.02111 0.02114 0.02114 0.02115 0.02119 0.02129 0.02175 0.06505 0.07162 0.07243 0.15218 0.15445 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16020 0.16251 0.20403 0.21959 0.22001 0.22004 0.22022 0.22849 0.23028 0.23307 0.23537 0.24055 0.24166 0.24921 0.24995 0.24996 0.25004 0.25010 0.28136 0.32161 0.33434 0.33688 0.33877 0.33961 0.34344 0.34744 0.34765 0.34807 0.34832 0.34884 0.34926 0.34944 0.34959 0.35006 0.35028 0.35076 0.35112 0.35286 0.39548 0.40728 0.41481 0.41651 0.41681 0.41747 0.41817 0.43473 0.43866 0.44241 0.44680 0.45131 0.45157 0.45325 0.45374 0.45552 0.45876 0.46054 0.46063 0.46468 0.47380 0.49211 0.51359 0.87929 RFO step: Lambda=-2.35234892D-08. 1 2 0.00086429 0.00000033 0.00000020 0.00000002 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 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 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 2.70445 2.71070 2.36063 2.69184 2.60812 1.93217 2.83897 2.68249 2.68248 2.68260 2.68237 2.66837 2.06978 2.66841 2.06978 2.66010 2.66006 2.68167 2.68057 2.06819 2.06819 2.68086 2.67961 2.87031 2.67137 2.07098 2.67177 2.07122 2.66239 2.07434 2.66562 2.06385 2.07242 2.07284 2.67232 2.07101 2.67215 2.07100 2.07084 2.09320 2.08704 2.08680 2.05264 2.22789 2.04974 2.00556 2.10545 2.10550 2.07221 2.10172 2.10747 2.07399 2.11005 2.08335 2.08978 2.11008 2.08334 2.08976 2.08089 2.08098 2.11963 2.05141 2.14768 2.08409 2.07722 2.11544 2.09053 2.07718 2.11547 2.09053 2.05134 2.11494 2.11676 2.10451 2.08223 2.09644 2.10494 2.08234 2.09590 2.09892 2.09381 2.09045 2.08276 2.09027 2.11015 2.11691 2.08650 2.07978 2.13234 2.08066 2.07018 2.09793 2.09014 2.09511 2.09742 2.09046 2.09530 2.08757 2.09776 2.09786 1.94084 1.94713 1.94560 1.87171 1.87104 1.88386 2.17287 1.85751 2.25280 1.59885 -1.60399 0.00109 -3.14044 -3.13883 -0.00113 0.00159 3.13930 3.14061 -0.00091 0.00017 -3.14136 -1.56721 1.57433 1.56722 -1.57442 3.13268 -0.00519 -0.00189 -3.13976 -3.13261 0.00520 0.00196 3.13976 3.14156 -0.00004 0.00002 -3.14158 -3.14154 0.00002 -0.00001 3.14156 0.00099 -3.13860 3.13884 -0.00075 -0.00113 3.13854 -3.13892 0.00075 3.07882 -0.06475 -0.00012 3.13950 -3.07875 0.06474 0.00019 -3.13950 3.13890 0.00225 0.00105 -3.13560 -3.13858 -0.00147 -0.00094 3.13616 -0.00571 3.13470 3.11759 -0.02518 0.00586 -3.13472 -3.11742 0.02519 -1.57219 0.51659 2.62409 1.55042 -2.64399 -0.53648 -0.00002 3.14159 3.14158 0.00000 -0.00001 3.14157 -3.14157 0.00001 0.00238 -3.13803 3.13904 -0.00138 -0.00261 3.13797 -3.13967 0.00092 0.00000 -3.14157 3.14159 0.00001 0.00001 3.14159 -3.14157 0.00001 0.00003 0.00005 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00004 -0.00003 0.00005 -0.00006 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00008 0.00006 -0.00005 0.00000 0.00006 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00125 -0.00106 -0.00006 -0.00001 0.00003 0.00006 0.00005 0.00008 -0.00002 0.00003 -0.00004 0.00001 -0.00019 -0.00019 -0.00018 -0.00017 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00002 0.00003 -0.00003 -0.00004 0.00000 -0.00002 0.00017 0.00012 -0.00002 -0.00007 -0.00016 -0.00015 0.00003 0.00004 0.00004 0.00004 0.00001 0.00000 -0.00004 -0.00006 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00003 0.00004 -0.00038 -0.00036 -0.00038 -0.00041 -0.00039 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.70454 2.71083 2.36059 2.69188 2.60813 1.93216 2.83900 2.68251 2.68250 2.68261 2.68238 2.66837 2.06980 2.66841 2.06980 2.66010 2.66006 2.68165 2.68058 2.06821 2.06820 2.68084 2.67966 2.87029 2.67137 2.07100 2.67178 2.07124 2.66242 2.07435 2.66562 2.06384 2.07244 2.07285 2.67234 2.07102 2.67217 2.07102 2.07086 2.09322 2.08707 2.08684 2.05261 2.22794 2.04968 2.00556 2.10543 2.10549 2.07224 2.10173 2.10745 2.07400 2.11004 2.08337 2.08978 2.11006 2.08336 2.08976 2.08092 2.08091 2.11969 2.05136 2.14768 2.08415 2.07719 2.11544 2.09056 2.07715 2.11548 2.09055 2.05137 2.11495 2.11673 2.10452 2.08224 2.09643 2.10493 2.08235 2.09590 2.09889 2.09386 2.09042 2.08273 2.09028 2.11017 2.11689 2.08652 2.07977 2.13233 2.08065 2.07021 2.09792 2.09015 2.09511 2.09742 2.09046 2.09531 2.08757 2.09775 2.09786 1.94087 1.94710 1.94558 1.87173 1.87104 1.88387 2.17290 1.85749 2.25280 1.59760 -1.60505 0.00103 -3.14045 -3.13880 -0.00106 0.00164 3.13938 3.14059 -0.00089 0.00013 -3.14135 -1.56740 1.57414 1.56704 -1.57460 3.13268 -0.00516 -0.00190 -3.13974 -3.13260 0.00518 0.00198 3.13976 3.14156 -0.00003 0.00001 -3.14158 -3.14154 0.00003 0.00000 3.14157 0.00099 -3.13854 3.13882 -0.00072 -0.00115 3.13850 -3.13892 0.00073 3.07899 -0.06463 -0.00014 3.13943 -3.07891 0.06459 0.00022 -3.13946 3.13894 0.00228 0.00106 -3.13560 -3.13862 -0.00152 -0.00095 3.13614 -0.00571 3.13469 3.11756 -0.02523 0.00587 -3.13470 -3.11739 0.02523 -1.57257 0.51622 2.62370 1.55001 -2.64438 -0.53690 -0.00002 3.14159 3.14157 -0.00001 -0.00001 3.14157 -3.14158 0.00000 0.00238 -3.13803 3.13904 -0.00136 -0.00261 3.13797 -3.13965 0.00092 0.00001 -3.14158 3.14159 0.00000 0.00001 3.14159 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.003726 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.592978e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 22 8 23 23 9 23 34 5 6 7 13 14 10 24 11 25 10 11 15 16 26 27 17 18 22 19 28 20 29 17 30 18 31 32 33 21 35 21 36 40 37 38 39 1.4311 1.4344 1.2492 1.4245 1.3802 1.0225 1.5023 1.4195 1.4195 1.4196 1.4194 1.412 1.0953 1.4121 1.0953 1.4077 1.4076 1.4191 1.4185 1.0944 1.0944 1.4186 1.418 1.5189 1.4136 1.0959 1.4138 1.096 1.4089 1.0977 1.4106 1.0921 1.0967 1.0969 1.4141 1.0959 1.414 1.0959 1.0958 1.1077 1.1044 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 9 9 23 5 5 6 4 4 13 4 4 10 4 4 11 1 1 10 3 3 15 6 6 8 7 7 8 17 17 18 5 5 19 5 5 20 9 9 17 9 9 18 12 12 15 12 12 16 13 13 21 14 14 21 19 19 20 12 12 12 37 37 38 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 34 34 6 7 7 13 14 14 10 24 24 11 25 25 10 11 11 15 16 16 8 26 26 8 27 27 18 22 22 19 28 28 20 29 29 17 30 30 18 31 31 15 32 32 16 33 33 21 35 35 21 36 36 20 40 40 37 38 39 38 39 39 2 3 3 117.6078 127.6486 117.4414 114.91 120.6331 120.6365 118.7291 120.4199 120.749 118.831 120.8969 119.3674 119.7354 120.8984 119.3666 119.7346 119.2265 119.2316 121.4459 117.5372 123.0528 119.4096 119.0158 121.2057 119.7784 119.0138 121.2074 119.7787 117.5331 121.1772 121.2812 120.5798 119.3032 120.117 120.6042 119.3094 120.0865 120.2591 119.9665 119.7738 119.3332 119.7635 120.9028 121.2899 119.5476 119.1625 122.1743 119.213 118.6127 120.2027 119.7565 120.0409 120.1735 119.7746 120.0518 119.6088 120.1927 120.1985 111.2019 111.5622 111.4748 107.2412 107.2029 107.9371 124.4963 106.4275 129.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 23 23 8 8 23 23 34 34 9 9 34 34 6 6 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 13 13 4 4 24 24 4 4 25 25 1 1 11 11 1 1 10 10 3 3 16 16 3 3 15 15 18 18 22 22 17 17 22 22 17 17 17 18 18 18 5 5 28 28 5 5 29 29 9 9 30 30 9 9 31 31 13 13 35 35 14 14 36 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 8 8 23 23 9 9 9 9 23 23 23 23 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 10 11 2 3 15 16 15 16 1 2 1 2 13 14 13 14 10 24 10 24 11 25 11 25 19 28 19 28 20 29 20 29 8 26 8 26 8 27 8 27 6 26 6 26 7 27 7 27 17 30 17 30 18 31 18 31 15 32 15 32 16 33 16 33 37 38 39 37 38 39 21 35 21 35 21 36 21 36 12 32 12 32 12 33 12 33 20 40 20 40 19 40 19 91.6075 -91.9017 0.0625 -179.934 -179.8416 -0.0646 0.0913 179.8684 179.9439 -0.0524 0.0095 -179.9868 -89.7944 90.2024 89.7953 -90.2079 179.4893 -0.2973 -0.1082 -179.8947 -179.4851 0.2977 0.1123 179.8951 179.998 -0.0022 0.0011 -179.999 -179.9972 0.0013 -0.0003 179.9981 0.0565 -179.8286 179.8423 -0.0428 -0.0646 179.8251 -179.8467 0.043 176.4035 -3.7098 -0.0069 179.8798 -176.3993 3.7094 0.011 -179.8804 179.8455 0.1288 0.06 -179.6567 -179.8271 -0.0841 -0.0541 179.6889 -0.3272 179.6053 178.6247 -1.4428 0.3359 -179.606 -178.6148 1.4433 -90.0798 29.5982 150.3493 88.8327 -151.4893 -30.7382 -0.0011 179.9996 179.9991 -0.0003 -0.0005 179.9987 -179.9989 0.0003 0.1366 -179.7961 179.8539 -0.0789 -0.1497 179.7926 -179.8897 0.0525 0.0003 -179.999 179.9996 0.0003 0.0006 179.9998 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 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3.839341 2.827135 1.412064 1.407642 5.708111 2.455692 0.000000 6.501858 5.426115 4.283963 10.339246 11.768070 9.732030 9.737256 7.720495 2.860798 8.433499 8.439512 0.000000 6.597936 6.756142 8.545809 2.536102 1.419571 3.413080 3.413131 5.186410 9.667415 4.684794 4.684838 12.180057 0.000000 6.586578 7.554928 8.794596 2.540151 1.419449 3.420671 3.420757 5.201790 10.105461 4.698055 4.698170 12.851624 2.444055 0.000000 4.637840 4.435648 2.431459 8.806689 10.297633 8.179589 8.183187 6.015763 1.419081 6.803164 6.807485 2.464470 10.949909 11.214259 0.000000 4.421357 2.973175 2.499067 7.952464 9.350249 7.391703 7.396266 5.465376 1.418497 6.165317 6.170761 2.476013 9.713911 10.484385 2.450072 0.000000 5.977599 5.436758 3.731099 10.071187 11.547629 9.439124 9.444185 7.319128 2.452277 8.076363 8.082273 1.418650 12.117566 12.519343 1.408874 2.825643 0.000000 5.809600 4.334560 3.769046 9.339588 10.718937 8.770475 8.776441 6.875942 2.441788 7.550148 7.557056 1.417990 11.023884 11.875803 2.806373 1.410586 2.425502 0.000000 7.990351 8.153691 9.958479 3.836590 2.460763 4.688445 4.688526 6.570356 11.079052 6.022595 6.022668 13.572522 1.413630 2.823361 12.363536 11.102100 13.528417 12.397293 0.000000 7.981263 8.827263 10.173077 3.839635 2.461137 4.694303 4.694419 6.582810 11.463598 6.033223 6.033358 14.178621 2.823924 1.413841 12.598551 11.782492 13.889746 13.160962 2.444426 0.000000 8.602940 9.094097 10.700498 4.349530 2.847213 5.217764 5.217873 7.173230 11.909312 6.600014 6.600128 14.514895 2.451410 2.451155 13.129689 12.066381 14.359425 13.403464 1.414131 1.414040 0.000000 8.018184 6.840570 5.802543 11.803938 13.214719 11.198594 11.198100 9.221315 4.379507 9.915428 9.914816 1.518902 13.568443 14.326766 3.858842 3.867560 2.559422 2.560160 14.948067 15.639979 15.932284 0.000000 1.434439 1.249193 1.380159 5.117726 6.588056 4.581184 4.582988 2.451210 2.517070 3.310375 3.312849 5.272758 7.198274 7.597952 3.751641 3.042671 4.960127 4.448766 8.611903 8.948989 9.401419 6.770560 0.000000 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9.110623 4.541218 4.541218 11.496996 1.095916 3.436331 10.445310 9.021068 11.542002 10.283136 2.180384 3.919839 3.444513 12.840977 6.717405 3.578995 3.579022 5.327270 5.327265 0.000000 6.302470 7.596340 8.552694 2.744660 2.177000 3.463909 3.464000 5.008874 9.919031 4.565643 4.565781 12.729354 3.436512 1.096043 10.932152 10.441175 12.280018 11.848621 3.919404 2.180352 3.444248 14.228814 7.458376 3.588206 3.588349 5.354436 5.354631 4.340254 0.000000 4.591415 4.937065 2.644423 8.843294 10.345563 8.209265 8.213332 6.019534 2.185145 6.816914 6.821822 3.453673 11.123267 11.146806 1.097693 3.446430 2.173887 3.904036 12.530573 12.551737 13.192655 4.732363 4.023044 8.931719 8.938368 6.511337 6.520415 10.717802 10.761267 0.000000 4.191401 2.260223 2.748597 7.263236 8.599438 6.751281 6.757154 4.998419 2.177848 5.635054 5.642064 3.464443 8.851589 9.803040 3.439960 1.092143 3.917779 2.182875 10.219120 11.053847 11.244885 4.742280 2.757315 7.428860 7.438352 5.521843 5.534474 8.100473 9.855924 4.349566 0.000000 6.796980 6.468923 4.597035 10.972162 12.461600 10.325163 10.331227 8.181638 3.440078 8.941185 8.948194 2.179392 13.089896 13.378519 2.166433 3.922255 1.096679 3.424679 14.503094 14.764405 15.290516 2.767578 5.897788 11.008596 11.018710 8.576447 8.589352 12.550315 13.079745 2.488369 5.014380 0.000000 6.535618 4.757066 4.655508 9.751424 11.063699 9.215494 9.223175 7.467194 3.429151 8.081861 8.090599 2.175344 11.233748 12.289630 3.903224 2.162144 3.422765 1.096897 12.570745 13.523004 13.655667 2.763242 5.120844 9.835870 9.848663 7.856163 7.872034 10.415341 12.352736 5.000894 2.496915 4.336807 0.000000 2.261407 3.217124 1.022463 6.514174 8.016199 5.918001 5.919090 3.692531 2.101646 4.548272 4.549688 4.812647 8.840083 8.806720 2.575745 3.394109 3.980999 4.543212 10.239558 10.211037 10.863173 6.306510 2.034457 6.698835 6.700551 4.388639 4.391243 8.502053 8.440476 2.340829 3.757971 4.662412 5.508511 0.000000 8.718708 8.622425 10.575739 4.711242 3.450422 5.498414 5.498490 7.325555 11.616309 6.784585 6.784645 13.991559 2.176519 3.919281 12.944242 11.515792 14.049321 12.758209 1.095930 3.439080 2.180030 15.318109 9.206432 5.328236 5.328367 7.523920 7.524006 2.507453 5.015322 13.187724 10.576014 15.055447 12.841227 10.938371 0.000000 8.703709 9.730596 10.932766 4.715515 3.450805 5.507146 5.507281 7.345240 12.261758 6.801190 6.801354 15.022358 3.919842 2.176902 13.340967 12.660964 14.662766 14.052699 3.439166 1.095928 2.180064 16.500833 9.761271 5.334669 5.334902 7.543397 7.543643 5.015755 2.507523 13.223273 11.976136 15.500379 14.459689 10.890661 4.347241 0.000000 8.466236 7.277614 6.275149 12.218742 13.620290 11.724585 11.505683 9.657175 4.878526 10.465084 10.217869 2.179662 13.958968 14.736168 4.358358 4.360049 3.096192 3.088233 15.331589 16.042770 16.323571 1.107672 7.225719 12.432084 12.063273 10.227528 9.776535 13.223459 14.644712 5.190795 5.190765 3.212190 3.193005 6.769545 15.688925 16.906155 0.000000 8.535447 7.572178 6.290334 12.460012 13.897118 11.785027 11.886087 9.803994 4.901505 10.458079 10.572384 2.181695 14.319097 14.960328 4.115708 4.626986 2.726086 3.434005 15.710254 16.297165 16.650528 1.104414 7.373394 12.396701 12.566962 10.048302 10.257208 13.630872 14.803548 4.814331 5.575699 2.524377 3.759582 6.659924 16.120617 17.125317 1.780967 0.000000 8.449436 7.028818 6.306734 12.032968 13.399251 11.396248 11.504839 9.564681 4.897320 10.162161 10.284374 2.180505 13.652731 14.568755 4.612317 4.122063 3.429272 2.730661 15.007185 15.845455 16.052862 1.104286 7.128894 11.978836 12.161869 9.797175 10.019688 12.867267 14.542276 5.560377 4.826094 3.757564 2.527761 6.919585 15.309640 16.744381 1.780426 1.786163 0.000000 9.698777 10.156958 11.792942 5.445372 3.943056 6.288386 6.288509 8.269062 12.993959 7.679419 7.679546 15.581664 3.444880 3.444790 14.221294 13.126538 15.445069 14.453239 2.181586 2.181567 1.095843 16.989497 10.489080 6.025289 6.025505 8.426599 8.426792 4.350550 4.350448 14.288463 12.287074 16.380986 14.678430 11.958956 2.513883 2.514068 17.376222 17.718127 17.090744 0.000000 1.2438646 0.0693556 0.0673121 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= 237 238 238 239 239 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 14878 NPrTT= 76779 LenC2= 10997 LenP2D= 34537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.84D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 237 238 238 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -975.840189976726 -975.822809629799 0.017380346926 -976.114456799671 -0.291647169872 -976.044297265859 0.070159533812 -976.227268136935 -0.182970871076 -976.256885327438 -0.029617190503 -976.257606120035 -0.000720792597 -976.257857229842 -0.000251109807 -976.257874226139 -0.000016996297 -976.257885615048 -0.000011388909 -976.257888508355 -0.000002893307 -976.257887604218 0.000000904138 -976.257891466892 -0.000003862674 -976.257891590078 -0.000000123187 -976.257891593702 -0.000000003624 -976.257891593869 -0.000000000166 -976.257891593881 -0.000000000012 -976.257891593905 -0.000000000025 -976.257891594 18 9.723275109580e+02 -5.521681848368e+03 1.948884520442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. 1.79912478e-01 6.42072259e-01 -2.45622685e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001027052 0.015285703 -0.000003990 -0.007551311 -0.065366542 0.000034954 0.006440404 -0.013675389 0.000133092 -0.006604601 -0.001281559 -0.000003016 0.007202968 0.001843418 0.000002249 -0.002860400 -0.001694584 0.006919725 -0.002853012 -0.001698451 -0.006919730 0.004508362 0.004551110 -0.000005125 -0.016895416 0.013530151 -0.000104179 0.002029777 0.000371881 0.000687508 0.002028619 0.000371671 -0.000680190 0.006322676 -0.003420105 0.001925462 0.003106985 -0.005386101 0.000006544 0.000058547 0.005773131 -0.000005073 -0.002481878 0.001225320 -0.000514028 -0.011294560 -0.010267666 -0.000506961 0.003523365 0.003241726 0.000112213 0.001826067 -0.001560791 0.000095010 -0.003710132 -0.010228719 0.000005267 -0.007871386 0.007601169 -0.000009804 -0.010285132 -0.002369965 -0.000004001 0.011127114 -0.004743850 -0.000122104 0.020946624 0.065077945 -0.000037485 -0.002272457 -0.000541628 0.002238517 -0.002271503 -0.000544601 -0.002242291 0.002932154 0.001324248 0.002864366 0.002936448 0.001321487 -0.002866272 0.003403344 -0.002671296 0.000003726 0.002065526 0.004228842 -0.000001651 -0.002311162 0.006232515 0.000092852 0.001483573 0.003084241 0.000105616 0.004154812 0.002203904 0.000320867 0.001111477 -0.003921385 0.000328911 -0.003476260 -0.003990017 0.000010267 -0.001610273 -0.004589372 0.000002420 -0.003491236 0.003510383 -0.000004118 0.002946807 -0.001256214 -0.004221063 0.002569332 0.003545636 0.001195902 -0.000792208 -0.003965250 0.001167463 -0.005119107 -0.001150996 -0.000001851 0.065366542 0.009772999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.268390818903 -976.268412543595 -0.000021724692 -976.268412515877 0.000000027719 -976.268412599727 -0.000000083850 -976.268412614810 -0.000000015084 -976.268412618408 -0.000000003598 -976.268412618504 -0.000000000096 -976.268412618569 -0.000000000065 -976.268412618578 -0.000000000009 -976.268412619 9 9.712937564300e+02 -5.479461965147e+03 1.928370526811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808798 -18.757532 -14.051508 -10.056162 -9.969816 -9.957954 -9.921201 -9.918526 -9.914441 -9.914418 -9.913899 -9.913397 -9.913383 -9.912132 -9.908591 -9.908296 -9.907915 -9.907522 -9.907465 -9.906938 -9.903851 -9.901605 -9.892366 -1.016404 -0.941909 -0.878760 -0.792613 -0.777937 -0.770901 -0.713563 -0.699208 -0.685074 -0.678354 -0.675050 -0.660243 -0.631866 -0.587930 -0.569878 -0.561135 -0.548849 -0.545906 -0.527052 -0.518319 -0.505833 -0.479807 -0.471554 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31.488072 41.534911 41.546947 29.115672 29.117048 22.044448 15.959232 15.956917 15.957133 15.954451 15.954423 15.953200 15.955396 15.956592 15.954629 15.955305 15.954754 15.956067 15.955722 15.956392 15.955128 15.955225 15.955084 15.954917 15.954390 15.956219 2.425534 2.763568 2.049988 1.512744 1.528752 1.531139 1.640325 1.626343 1.613883 1.597434 1.607799 1.704779 1.625436 1.745190 1.468580 1.456313 1.621049 1.451579 1.567163 1.543458 1.447084 1.303827 1.206958 1.438717 1.400702 1.452672 1.557163 1.470641 1.353013 1.404313 1.361441 1.460904 1.543730 1.184227 1.261072 1.188579 0.942165 1.853240 1.448500 1.196258 1.246897 1.112699 1.420504 1.519888 1.257619 1.370335 1.368704 1.542313 1.498205 2.340786 2.271692 1.137246 1.135608 1.142889 1.205111 1.589790 1.541983 1.336378 1.829002 1.606178 1.357271 1.453203 1.458068 2.129638 1.858721 1.948322 1.492230 1.260226 1.465883 1.519664 1.554630 1.283225 1.585799 1.174173 1.183942 1.104001 1.143254 1.544148 1.285436 1.281657 1.290579 1.327406 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2.866121 2.999304 3.104529 2.617261 2.698929 2.709918 2.709842 2.533200 2.685078 2.483904 2.860734 2.771583 2.839479 2.772168 2.755646 2.650696 2.664813 2.691832 3.105413 3.194191 3.017756 3.493695 2.894059 5.033042 5.401528 57.408779 57.408596 57.397483 57.403120 57.408160 57.412412 57.406619 57.408433 57.408152 57.404046 57.400307 57.400920 57.383380 57.394908 57.390319 57.395901 57.396845 57.377682 57.382498 57.386648 80.072596 105.843350 105.844204 9.712937564300D+02 PT2866.700S Mon Oct 9 09:53:30 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.353908 -0.204666 -0.479771 0.278571 0.274765 -0.360956 -0.360969 0.422539 0.487671 -0.366627 -0.366646 0.474521 -0.390383 -0.394487 -0.453891 -0.335048 -0.381504 -0.409769 -0.222349 -0.221937 -0.244197 -0.823020 0.202831 0.253118 0.253108 0.253757 0.253717 0.253679 0.250565 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0.25743 0.51023 0.26684 0.51006 0.26376 0.51587 0.25510 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.368039 -0.234300 -0.454140 0.270413 0.266362 -0.357045 -0.357014 0.410533 0.480334 -0.348199 -0.348495 0.448688 -0.379673 -0.384061 -0.443516 -0.342731 -0.367387 -0.382837 -0.217897 -0.217581 -0.239509 -0.808519 0.211423 0.248225 0.248217 0.247532 0.247542 0.248008 0.244153 0.221497 0.294996 0.230900 0.230823 0.333200 0.227555 0.226915 0.235488 0.222922 0.226188 0.229030 0.00000 2.73844922e-01 6.68253200e-01 -2.11374432e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6960 1.6985 -0.0537 1.8364 -100.8475 -125.9715 -133.7107 4.6917 -0.4285 0.0528 19.3291 -5.7949 -13.5341 4.6917 -0.4285 0.0528 29.3249 12.7314 -1.4165 4.9418 -1.4789 -3.2441 -12.5162 13.5923 0.5482 0.6793 -16829.7118 -913.1631 -373.7711 97.1849 -27.1717 153.2447 -2.6068 -12.4931 1.7298 -3055.0047 -3615.2252 -254.6671 7.8010 3.3616 17.9172 0 -976.2684126 3.2E-9 1.336E-5 14.3706896,-4.308391,-10.0622986,3.488174,-0.3185581,0.0392332 C01 [X(C20H17N1O2)] 0.2738449 0.6682532 -0.0211374 @ 0.000008033 0.000043014 -0.000027974 0.000013414 0.000037279 0.000001116 -0.000006638 0.000014104 -0.000000185 0.000012589 0.000003581 -0.000001120 -0.000009726 -0.000007632 -0.000000182 0.000009090 0.000002484 0.000008629 0.000005577 -0.000001752 -0.000007220 -0.000047142 0.000003408 0.000015997 0.000033136 -0.000008916 0.000002425 -0.000003326 -0.000009329 0.000003432 0.000002659 0.000004589 -0.000006208 0.000020790 0.000019459 0.000006746 -0.000007492 0.000004232 -0.000001988 -0.000002809 0.000000103 0.000001280 -0.000036086 0.000004483 -0.000000328 -0.000012589 -0.000010223 -0.000002628 0.000012247 -0.000012747 0.000002824 -0.000016591 -0.000009357 -0.000004497 0.000008121 -0.000007255 -0.000000005 0.000003111 0.000005273 -0.000000260 -0.000000435 0.000000905 -0.000000159 -0.000019111 0.000006566 -0.000009174 0.000001867 -0.000082272 0.000011840 -0.000000801 -0.000000475 0.000006767 -0.000000540 -0.000000567 -0.000007178 0.000001959 0.000000812 0.000008893 0.000003400 0.000001646 -0.000008411 0.000005998 -0.000007623 0.000000149 0.000001838 0.000009574 -0.000000658 0.000006047 0.000009107 0.000000222 0.000005338 0.000001859 0.000001617 0.000004818 0.000007242 0.000001661 0.000002725 -0.000006251 0.000001722 0.000004140 -0.000007131 -0.000001234 -0.000000919 -0.000006197 0.000000086 -0.000003335 0.000005964 -0.000000562 0.000004406 -0.000006475 -0.000010771 0.000006046 0.000014243 0.000004943 -0.000002738 -0.000013588 0.000010591 -0.000007071 -0.000002137 -0.000000196 286.2194999999998 AuxInfo=1/0/N:22,21,19,20,13,14,17,18,6,7,15,16,10,11,12,5,4,9,8,23,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:40OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s3;s6s8;s7s8;;s5;s5;s9;s9;s12s15;s12s16;s13;s14;s19s20;s12;s1s2s3;s6;s7;s10;s11;s13;s14;s15;s16;s17;s18;s3;s19;s20;s22;s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000183602 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:22,21,19,20,13,14,17,18,6,7,15,16,10,11,12,5,4,9,8,23,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:40OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s3;s6s8;s7s8;;s5;s5;s9;s9;s12s15;s12s16;s13;s14;s19s20;s12;s1s2s3;s6;s7;s10;s11;s13;s14;s15;s16;s17;s18;s3;s19;s20;s22;s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15250.inp" -scrdir="/scratch/" chk=000183602-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 000183602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000074 0.000015 0.146451 0.027356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.383928e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1603.5292614125 264 620 264 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:22,21,19,20,13,14,17,18,6,7,15,16,10,11,12,5,4,9,8,23,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:40OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s3;s6s8;s7s8;;s5;s5;s9;s9;s12s15;s12s16;s13;s14;s19s20;s12;s1s2s3;s6;s7;s10;s11;s13;s14;s15;s16;s17;s18;s3;s19;s20;s22;s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376507 0.000000 2.254376 2.374633 0.000000 4.253501 5.015102 6.375289 0.000000 5.755754 6.384723 7.866479 1.502320 0.000000 3.735582 4.550016 5.788163 1.419510 2.538743 0.000000 3.735612 4.552757 5.789969 1.419506 2.538783 2.442766 0.000000 1.431134 2.815268 3.592832 2.823770 4.326064 2.429737 2.429714 0.000000 3.650001 3.041786 1.424462 7.634660 9.103628 7.036704 7.039644 4.921161 0.000000 2.448861 3.485876 4.438196 2.463204 3.839283 1.412042 2.827093 1.407661 5.704504 0.000000 2.448909 3.489413 4.440537 2.463238 3.839341 2.827134 1.412063 1.407642 5.708111 2.455691 0.000000 6.501858 5.426116 4.283964 10.339246 11.768070 9.732030 9.737256 7.720496 2.860798 8.433499 8.439512 0.000000 6.597936 6.756142 8.545809 2.536103 1.419572 3.413080 3.413132 5.186410 9.667415 4.684794 4.684838 12.180057 0.000000 6.586578 7.554928 8.794596 2.540152 1.419449 3.420671 3.420757 5.201790 10.105460 4.698056 4.698170 12.851625 2.444056 0.000000 4.637841 4.435648 2.431459 8.806689 10.297633 8.179588 8.183187 6.015763 1.419081 6.803164 6.807485 2.464470 10.949909 11.214258 0.000000 4.421357 2.973175 2.499068 7.952465 9.350250 7.391704 7.396267 5.465376 1.418497 6.165317 6.170762 2.476013 9.713912 10.484385 2.450072 0.000000 5.977599 5.436758 3.731099 10.071186 11.547629 9.439124 9.444185 7.319128 2.452277 8.076362 8.082273 1.418650 12.117566 12.519342 1.408874 2.825643 0.000000 5.809600 4.334560 3.769046 9.339587 10.718937 8.770475 8.776441 6.875942 2.441789 7.550147 7.557056 1.417991 11.023883 11.875803 2.806373 1.410585 2.425503 0.000000 7.990351 8.153691 9.958479 3.836590 2.460763 4.688445 4.688526 6.570356 11.079052 6.022595 6.022668 13.572523 1.413630 2.823361 12.363535 11.102101 13.528417 12.397293 0.000000 7.981263 8.827264 10.173078 3.839636 2.461138 4.694304 4.694419 6.582811 11.463598 6.033223 6.033358 14.178622 2.823925 1.413841 12.598551 11.782493 13.889747 13.160962 2.444425 0.000000 8.602940 9.094097 10.700498 4.349530 2.847214 5.217764 5.217874 7.173230 11.909312 6.600014 6.600128 14.514896 2.451410 2.451155 13.129689 12.066382 14.359425 13.403464 1.414130 1.414040 0.000000 8.018184 6.840570 5.802542 11.803937 13.214718 11.198593 11.198099 9.221314 4.379506 9.915427 9.914816 1.518901 13.568442 14.326766 3.858841 3.867559 2.559421 2.560159 14.948067 15.639979 15.932284 0.000000 1.434438 1.249193 1.380159 5.117725 6.588056 4.581183 4.582988 2.451209 2.517070 3.310374 3.312849 5.272758 7.198275 7.597952 3.751641 3.042672 4.960127 4.448766 8.611903 8.948989 9.401420 6.770560 0.000000 4.619201 5.319134 6.568123 2.177059 2.743061 1.095282 3.435259 3.423563 7.769736 2.174329 3.922414 10.397068 3.456131 3.461415 8.897784 8.083218 10.129289 9.427603 4.552901 4.557224 5.018532 11.840328 5.399997 0.000000 4.619250 5.323308 6.570958 2.177047 2.743115 3.435254 1.095281 3.423538 7.774476 3.922372 2.174339 10.405768 3.456211 3.461552 8.903670 8.090640 10.137677 9.437472 4.553039 4.557421 5.018722 11.839510 5.402726 4.339894 0.000000 2.667732 3.607788 4.298324 3.460296 4.726214 2.189302 3.921419 2.170158 5.481363 1.094442 3.440691 8.121713 5.507993 5.522728 6.506021 5.969784 7.743496 7.300907 6.800965 6.813191 7.373002 9.581090 3.352926 2.522386 5.016689 0.000000 2.667822 3.613832 4.302604 3.460329 4.726285 3.921456 2.189336 2.170141 5.488002 3.440692 1.094438 8.132745 5.508049 5.522886 6.514007 5.979718 7.754386 7.313526 6.801068 6.813388 7.373170 9.579990 3.357252 5.016727 2.522419 4.333020 0.000000 6.323383 6.115715 8.092295 2.737795 2.176939 3.450408 3.450428 4.980307 9.110623 4.541218 4.541218 11.496996 1.095916 3.436332 10.445309 9.021068 11.542002 10.283135 2.180385 3.919840 3.444513 12.840976 6.717405 3.578994 3.579022 5.327271 5.327264 0.000000 6.302470 7.596340 8.552694 2.744661 2.177000 3.463909 3.464000 5.008874 9.919031 4.565643 4.565781 12.729355 3.436512 1.096043 10.932152 10.441176 12.280018 11.848621 3.919404 2.180352 3.444248 14.228813 7.458376 3.588206 3.588349 5.354437 5.354630 4.340255 0.000000 4.591415 4.937065 2.644422 8.843294 10.345562 8.209265 8.213331 6.019534 2.185145 6.816914 6.821822 3.453673 11.123267 11.146806 1.097694 3.446430 2.173886 3.904036 12.530573 12.551737 13.192655 4.732362 4.023043 8.931719 8.938368 6.511337 6.520415 10.717802 10.761267 0.000000 4.191401 2.260223 2.748597 7.263235 8.599438 6.751280 6.757154 4.998419 2.177848 5.635053 5.642064 3.464443 8.851589 9.803040 3.439960 1.092144 3.917779 2.182875 10.219120 11.053847 11.244885 4.742280 2.757315 7.428860 7.438351 5.521842 5.534475 8.100472 9.855924 4.349566 0.000000 6.796980 6.468923 4.597035 10.972162 12.461600 10.325163 10.331227 8.181638 3.440078 8.941185 8.948194 2.179391 13.089896 13.378519 2.166433 3.922254 1.096678 3.424679 14.503094 14.764405 15.290516 2.767577 5.897788 11.008597 11.018710 8.576447 8.589352 12.550315 13.079746 2.488369 5.014380 0.000000 6.535619 4.757066 4.655508 9.751423 11.063699 9.215494 9.223175 7.467194 3.429151 8.081860 8.090599 2.175345 11.233748 12.289630 3.903224 2.162144 3.422766 1.096898 12.570745 13.523004 13.655667 2.763242 5.120844 9.835871 9.848663 7.856163 7.872035 10.415340 12.352736 5.000895 2.496916 4.336807 0.000000 2.261407 3.217124 1.022463 6.514174 8.016199 5.918002 5.919090 3.692532 2.101645 4.548272 4.549689 4.812647 8.840084 8.806720 2.575744 3.394109 3.980999 4.543212 10.239558 10.211037 10.863173 6.306509 2.034457 6.698836 6.700552 4.388639 4.391243 8.502053 8.440477 2.340828 3.757972 4.662411 5.508511 0.000000 8.718707 8.622424 10.575738 4.711242 3.450422 5.498414 5.498490 7.325554 11.616308 6.784584 6.784644 13.991559 2.176518 3.919281 12.944241 11.515792 14.049321 12.758208 1.095930 3.439080 2.180030 15.318108 9.206432 5.328235 5.328366 7.523920 7.524005 2.507453 5.015322 13.187723 10.576013 15.055447 12.841227 10.938371 0.000000 8.703709 9.730596 10.932766 4.715516 3.450805 5.507147 5.507282 7.345240 12.261758 6.801190 6.801353 15.022359 3.919843 2.176902 13.340967 12.660965 14.662766 14.052699 3.439166 1.095928 2.180064 16.500833 9.761271 5.334669 5.334902 7.543397 7.543643 5.015756 2.507522 13.223273 11.976136 15.500379 14.459689 10.890661 4.347241 0.000000 8.466236 7.277614 6.275149 12.218742 13.620289 11.724585 11.505683 9.657175 4.878527 10.465083 10.217869 2.179662 13.958967 14.736168 4.358358 4.360048 3.096192 3.088233 15.331589 16.042771 16.323571 1.107672 7.225719 12.432084 12.063273 10.227528 9.776536 13.223458 14.644712 5.190795 5.190765 3.212190 3.193005 6.769545 15.688925 16.906155 0.000000 8.535447 7.572178 6.290335 12.460012 13.897118 11.785027 11.886087 9.803994 4.901506 10.458079 10.572384 2.181695 14.319097 14.960328 4.115708 4.626986 2.726087 3.434005 15.710255 16.297166 16.650528 1.104414 7.373394 12.396701 12.566962 10.048302 10.257209 13.630872 14.803548 4.814331 5.575699 2.524377 3.759582 6.659924 16.120616 17.125317 1.780967 0.000000 8.449436 7.028818 6.306735 12.032968 13.399250 11.396247 11.504839 9.564681 4.897321 10.162161 10.284375 2.180505 13.652731 14.568755 4.612316 4.122063 3.429272 2.730661 15.007186 15.845455 16.052863 1.104286 7.128894 11.978836 12.161868 9.797175 10.019688 12.867266 14.542276 5.560377 4.826094 3.757564 2.527761 6.919585 15.309640 16.744381 1.780426 1.786163 0.000000 9.698777 10.156958 11.792942 5.445372 3.943057 6.288387 6.288510 8.269062 12.993959 7.679419 7.679546 15.581665 3.444880 3.444791 14.221294 13.126539 15.445069 14.453239 2.181586 2.181567 1.095843 16.989497 10.489081 6.025289 6.025504 8.426600 8.426791 4.350551 4.350448 14.288463 12.287074 16.380987 14.678430 11.958957 2.513883 2.514069 17.376222 17.718128 17.090744 0.000000 C20H17NO2 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 0 286.2194999999998 AuxInfo=1/0/N:22,21,19,20,13,14,17,18,6,7,15,16,10,11,12,5,4,9,8,23,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:40OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1;s3;s6s8;s7s8;;s5;s5;s9;s9;s12s15;s12s16;s13;s14;s19s20;s12;s1s2s3;s6;s7;s10;s11;s13;s14;s15;s16;s17;s18;s3;s19;s20;s22;s22;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2438647 0.0693556 0.0673121 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= 14878 NPrTT= 76779 LenC2= 10997 LenP2D= 34537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.84D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 237 238 238 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -975.865713737740 -975.773162085917 0.092551651823 -976.102727504872 -0.329565418955 -976.083684839761 0.019042665111 -976.204386414005 -0.120701574244 -976.267250752158 -0.062864338152 -976.267765523480 -0.000514771323 -976.268312668556 -0.000547145076 -976.268361292676 -0.000048624119 -976.268368734159 -0.000007441483 -976.268407995317 -0.000039261158 -976.268411872028 -0.000003876711 -976.268409573671 0.000002298357 -976.268412334871 -0.000002761200 -976.268412442153 -0.000000107282 -976.268412442583 -0.000000000430 -976.268412442745 -0.000000000162 -976.268412442777 -0.000000000032 -976.268412443 18 9.712937483993e+02 -5.479461933492e+03 1.928370511238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652516 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= 610000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 6.49D+02 1.37D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.49D+02 2.35D+00. 120 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.56D-01 9.37D-02. 120 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 3.57D-04 2.46D-03. 97 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 6.44D-08 3.16D-05. 16 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 6.90D-12 2.23D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 2.29D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.007 -5.945 193.240 0.576 0.167 133.009 584.776 -23.984 412.406 0.940 0.242 247.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3831.100S Mon Oct 9 10:09:40 2017 -18.80880 -18.75754 -14.05151 -10.05617 -9.96981 -9.95795 -9.92120 -9.91853 -9.91444 -9.91441 -9.91390 -9.91339 -9.91338 -9.91213 -9.90859 -9.90830 -9.90792 -9.90752 -9.90747 -9.90694 -9.90385 -9.90161 -9.89237 -1.01641 -0.94191 -0.87876 -0.79261 -0.77794 -0.77090 -0.71356 -0.69921 -0.68507 -0.67835 -0.67505 -0.66024 -0.63187 -0.58793 -0.56988 -0.56113 -0.54885 -0.54591 -0.52705 -0.51832 -0.50583 -0.47981 -0.47155 -0.43476 -0.43329 -0.42373 -0.41347 -0.40705 -0.40417 -0.40151 -0.39979 -0.38976 -0.38356 -0.38279 -0.37463 -0.37374 -0.37213 -0.36333 -0.34289 -0.33949 -0.33551 -0.32584 -0.31942 -0.31607 -0.31334 -0.30158 -0.30091 -0.29789 -0.27148 -0.26100 -0.23960 -0.23470 -0.22781 -0.22679 -0.22434 -0.22072 -0.19385 -0.05102 -0.04467 -0.04286 -0.04007 -0.03924 -0.03268 0.00402 0.05537 0.06265 0.08074 0.09001 0.09431 0.09435 0.09946 0.10379 0.11222 0.12532 0.13094 0.13477 0.13998 0.14358 0.14634 0.15217 0.15381 0.15648 0.15881 0.16034 0.16266 0.17200 0.17276 0.18534 0.19795 0.20535 0.20684 0.20830 0.21163 0.22530 0.23263 0.24269 0.24708 0.25054 0.25422 0.25933 0.26301 0.27078 0.27108 0.28551 0.28844 0.29608 0.30234 0.30336 0.30813 0.31052 0.31877 0.32318 0.32847 0.33575 0.34157 0.34512 0.35088 0.35175 0.35616 0.35798 0.35897 0.36407 0.37013 0.37718 0.38670 0.38815 0.39114 0.39267 0.39600 0.40264 0.40657 0.40863 0.40969 0.41461 0.41712 0.42599 0.43555 0.43934 0.44072 0.44611 0.45012 0.45633 0.46234 0.47178 0.48385 0.49383 0.50133 0.50159 0.50798 0.51342 0.55617 0.55842 0.56750 0.58952 0.59386 0.60227 0.60892 0.61424 0.62008 0.62511 0.62967 0.64272 0.66048 0.66133 0.66552 0.66880 0.67169 0.70793 0.72847 0.73123 0.74763 0.74960 0.76779 0.77791 0.81205 0.83984 0.84056 0.85228 0.88296 0.89160 0.89889 0.91070 0.91712 0.93313 0.94553 0.94917 0.95990 0.96838 0.97914 0.98601 0.99490 1.02756 1.03316 1.03438 1.03774 1.04790 1.07806 1.09481 1.10082 1.10972 1.15579 1.17469 1.17949 1.19178 1.20100 1.23733 1.24321 1.25824 1.28631 1.30960 1.34133 1.36786 1.43138 1.47519 1.47645 1.50160 1.70116 1.75327 22.26268 22.30267 22.37468 22.41308 22.52169 22.54131 22.55026 22.57046 22.57455 22.58708 22.61073 22.63567 22.65502 22.66648 22.67248 22.68597 22.70208 22.77328 22.78034 22.78087 31.48807 41.53491 41.54695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.368035 -0.234276 -0.454151 0.270445 0.266353 -0.357062 -0.357030 0.410567 0.480346 -0.348205 -0.348501 0.448680 -0.379688 -0.384039 -0.443524 -0.342702 -0.367385 -0.382825 -0.217898 -0.217582 -0.239508 -0.808519 0.211362 0.248225 0.248217 0.247531 0.247542 0.248006 0.244150 0.221497 0.294985 0.230898 0.230822 0.333204 0.227557 0.226916 0.235488 0.222921 0.226187 0.229028 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.368035 -0.234276 -0.120948 0.270445 0.266353 -0.108837 -0.108813 0.410567 0.480346 -0.100674 -0.100959 0.448680 -0.131682 -0.139889 -0.222026 -0.047717 -0.136487 -0.152002 0.009659 0.009334 -0.010479 -0.123923 0.211362 0.00000 2.66464251e-01 -6.71263757e-01 2.04916892e-02 3.89007030e+02 -5.94496226e+00 1.93240103e+02 5.76316229e-01 1.67167925e-01 1.33009474e+02 -67.4454 -26.6816 -19.5857 -3.7926 -3.2172 -0.0007 0.0003 0.0008 7.0442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -67.4182 -25.7888 -19.4304 21.2193 23.6301 50.6615 67.2642 72.3072 87.0209 134.3664 166.8941 172.7239 234.7659 277.0516 291.9153 312.5722 339.0042 373.9485 390.1073 398.7073 400.6819 405.7068 408.9999 491.7287 513.9130 535.0740 535.5803 599.6896 615.5105 629.8370 631.5386 645.2135 674.9052 689.9080 698.4777 706.1675 715.2536 744.2704 760.7813 770.0257 803.9527 821.1970 831.6322 843.3139 849.9133 853.6704 865.5223 920.1490 935.7029 943.5725 952.6245 965.0365 974.4896 981.2203 987.0373 988.1111 995.2387 995.6260 1008.7528 1013.8765 1040.9335 1046.9694 1077.3937 1101.2328 1126.4943 1137.1676 1163.8267 1172.0790 1186.5841 1190.9954 1195.3153 1224.2038 1261.8314 1286.2279 1289.0557 1309.2024 1315.5553 1354.0303 1368.8992 1370.7209 1396.3921 1398.3207 1412.6137 1428.4696 1467.4767 1471.7091 1473.2449 1496.1756 1505.1535 1520.8809 1583.9828 1585.6662 1596.1693 1608.2334 1618.1574 1630.3481 1693.2843 2973.3850 3054.1327 3083.5409 3111.0767 3122.4077 3127.1022 3128.6099 3138.0492 3140.7009 3141.0199 3142.4898 3149.5488 3164.3759 3164.7058 3169.0682 3185.4612 3540.9173 3.8129 4.4199 1.0380 5.0750 5.7269 5.6706 5.1576 5.4651 5.0688 6.0225 4.1486 6.1130 5.9057 4.5943 4.6857 6.4554 3.9650 3.5641 5.4249 2.8466 5.4452 2.9008 2.9602 6.3017 2.5011 3.1019 3.3111 6.5493 6.2638 6.0038 6.6146 1.5308 5.0520 3.5483 5.7437 1.6996 3.0421 4.1355 5.0085 1.9579 6.0879 1.4700 1.2436 2.0093 1.2850 1.2413 4.1867 1.4033 7.1445 1.3407 1.4132 1.3677 1.3811 1.3357 5.6265 1.4607 1.3067 6.3980 2.9009 2.6507 1.8554 1.5450 1.5985 1.3288 1.7283 2.2988 1.5151 1.0528 1.1249 1.8138 1.1539 2.5931 2.2669 3.0087 1.2607 1.3716 1.3605 6.2059 6.7429 5.4147 3.6567 1.2268 3.4620 2.2184 1.4285 1.5383 1.0704 1.9899 2.6462 2.9242 6.0176 7.7725 5.0375 6.2301 6.5454 6.3796 9.7562 1.0389 1.0948 1.0996 1.0875 1.0844 1.0908 1.0877 1.0965 1.0923 1.0889 1.0889 1.0969 1.1018 1.0965 1.0976 1.0944 1.0760 0.0102 0.0017 0.0002 0.0013 0.0019 0.0086 0.0137 0.0168 0.0226 0.0641 0.0681 0.1075 0.1918 0.2078 0.2353 0.3716 0.2685 0.2936 0.4864 0.2666 0.5151 0.2813 0.2918 0.8978 0.3892 0.5232 0.5596 1.3877 1.3982 1.4032 1.5544 0.3755 1.3558 0.9951 1.6510 0.4994 0.9170 1.3497 1.7080 0.6840 2.3184 0.5841 0.5068 0.8419 0.5469 0.5330 1.8479 0.7000 3.6855 0.7033 0.7556 0.7504 0.7727 0.7577 3.2296 0.8403 0.7626 3.7367 1.7392 1.6054 1.1845 0.9978 1.0932 0.9494 1.2922 1.7515 1.2091 0.8522 0.9332 1.5159 0.9714 2.2896 2.1266 2.9327 1.2343 1.3851 1.3873 6.7037 7.4446 5.9941 4.2010 1.4133 4.0703 2.6671 1.8125 1.9631 1.3688 2.6245 3.5321 3.9852 8.8955 11.5143 7.5618 9.4939 10.0978 9.9909 16.4813 5.4115 6.0167 6.1603 6.2015 6.2292 6.2845 6.2729 6.3615 6.3483 6.3298 6.3359 6.4108 6.5002 6.4706 6.4946 6.5428 7.9488 0.0265 0.5900 0.5336 1.3926 0.3690 0.8316 1.7575 0.0443 0.0178 1.7710 3.3473 1.4786 7.1584 1.3510 4.8558 1.0532 0.4191 0.9427 4.0083 0.0013 1.8346 0.0285 0.0123 5.9035 33.8621 25.8517 11.9813 6.6401 0.4304 0.0011 1.1063 28.4003 2.7193 52.5035 1.2787 56.4435 0.2897 1.1687 0.6054 44.6006 1.2622 66.7647 0.2032 38.9197 18.5254 0.0083 27.1380 1.8886 326.0230 4.8333 16.7681 0.0957 0.0011 2.5243 1.2228 17.9388 0.1177 40.8325 0.3397 14.4454 10.4577 22.1786 7.9181 10.3823 342.1896 477.3051 40.7966 0.0285 4.0849 84.9364 2.4985 0.1528 3.2355 6.4321 0.5861 0.5434 26.8544 0.0664 0.0991 111.4424 3.1093 5.3006 53.3385 7.2264 253.0165 23.6171 11.8295 188.7770 24.8790 412.2108 1.4805 2.0713 37.8625 3.5479 4.6232 36.0902 290.0813 47.4528 24.1276 18.5120 19.0409 2.2161 23.3266 0.4405 18.4793 26.7631 3.8186 8.6518 38.2644 26.8899 11.2013 1.3854 2.6902 33.1644 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.19 0.01 -0.06 -0.19 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.06 0.19 0.02 -0.06 -0.19 0.02 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.10 0.34 0.00 -0.10 -0.34 0.00 0.10 0.33 0.02 -0.10 -0.33 0.02 0.00 0.00 -0.27 0.00 0.00 0.26 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 0.00 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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