Gaussian 09 GINC-KIMIK2028 CBGUSER 000040930 EM64L-G09RevD.01 9-May-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 338.25099999999975 0 1 AuxInfo=1/0/N:27,25,22,23,21,24,16,17,14,20,19,15,12,11,9,18,8,7,6,10,13,5,26,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:46OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s4s7;s4s6;s7;s1s8;s8;s10;s9;s9;s12;s15s18;s13;s14;s16;s17;s20s21;s22s23;s2s3s18;s1;s5;s11;s4;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30556.inp" -scrdir="/scratch/" chk=000040930.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040930 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 27 27 27 13 27 26 46 26 10 11 30 6 8 9 28 7 11 10 12 13 14 16 17 15 29 18 31 20 21 32 19 33 22 34 23 35 19 26 36 24 37 24 38 25 39 25 40 41 42 43 44 45 1.3624 1.4262 1.3611 0.981 1.235 1.3766 1.3691 1.0106 1.4768 1.5347 1.5349 1.0984 1.423 1.3758 1.3966 1.4089 1.3742 1.375 1.3738 1.3738 1.3995 1.0808 1.3996 1.0842 1.395 1.3949 1.0825 1.3978 1.0848 1.3948 1.0854 1.3949 1.0836 1.3934 1.455 1.0877 1.3947 1.0867 1.3948 1.0862 1.3947 1.0861 1.395 1.0861 1.0861 1.0861 1.0947 1.0934 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 26 10 10 11 6 6 6 8 8 9 5 5 7 6 6 10 5 5 13 5 5 16 4 4 7 4 4 6 7 7 18 1 1 8 8 8 21 10 10 19 9 9 22 9 9 23 12 12 19 15 15 18 13 13 24 14 14 24 16 16 25 17 17 25 20 20 21 22 22 23 2 2 3 1 1 1 43 43 44 1 2 4 4 4 5 5 5 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 46 11 30 30 8 9 28 9 28 28 7 11 11 10 12 12 13 14 14 16 17 17 7 15 15 6 29 29 18 31 31 8 20 20 21 32 32 19 33 33 22 34 34 23 35 35 19 26 26 18 36 36 24 37 37 24 38 38 25 39 39 25 40 40 21 41 41 23 42 42 3 18 18 43 44 45 44 45 45 117.0195 111.8518 110.1769 124.8678 124.9552 111.0618 109.0878 105.7595 117.7349 106.506 105.8701 126.5217 125.7542 107.724 107.0544 134.1714 118.7743 119.2443 117.7519 123.0037 118.4303 118.4375 123.1322 107.1186 130.2234 122.658 107.9261 119.3204 132.7516 119.1959 118.5779 122.226 122.2564 119.249 118.4946 118.4884 124.6715 116.8168 117.5436 121.4474 121.009 118.4352 122.0321 119.5326 118.429 123.3489 118.2195 120.7867 119.5223 119.6909 121.0414 118.188 120.7705 120.0117 120.3914 119.5969 120.0005 120.0381 119.9601 120.0016 120.0004 119.998 119.9983 120.0241 119.9774 120.0011 120.0054 119.9934 120.0036 120.004 119.9924 122.1414 112.4567 125.4019 112.5705 108.5736 108.7377 109.0787 109.0433 108.7688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 27 27 13 13 13 46 46 11 11 30 30 10 10 30 30 8 8 9 9 28 28 6 6 9 9 28 28 6 6 8 8 28 28 5 5 11 11 5 5 7 7 6 6 12 12 6 6 10 10 5 5 14 14 5 5 13 13 5 5 17 17 5 5 16 16 4 4 7 7 7 7 31 31 1 1 8 8 8 8 32 32 10 10 33 33 9 9 34 34 9 9 35 35 12 12 26 26 12 12 19 19 13 13 37 37 14 14 38 38 16 16 39 39 17 17 40 40 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 27 27 27 26 26 10 10 10 10 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 19 26 26 26 26 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 8 20 43 44 45 3 18 7 15 7 15 6 29 6 29 7 11 7 11 7 11 13 14 13 14 13 14 16 17 16 17 16 17 10 12 10 12 4 29 4 29 4 15 4 15 18 31 18 31 1 20 1 20 21 32 21 32 22 34 22 34 23 35 23 35 19 33 19 33 19 26 19 26 24 37 24 37 24 38 24 38 18 36 18 36 25 39 25 39 25 40 25 40 15 36 15 36 2 3 2 3 21 41 21 41 20 41 20 41 23 42 23 42 22 42 22 42 90.0044 -90.0096 -14.4714 -135.3418 106.4673 -0.0097 -179.9609 -0.0011 -179.9984 179.8794 -0.1179 -0.0013 179.5655 -179.8817 -0.3149 83.5863 -96.4119 -145.0396 34.9623 -31.566 148.4358 -147.6345 32.3696 85.6103 -94.3856 -32.947 147.0571 87.8439 -92.1758 -144.4515 35.5288 -25.5574 154.4229 179.9978 -0.0076 -0.0038 179.9908 -179.9984 0.5159 0.0032 -179.4825 0.003 -179.9995 -179.9926 0.0049 -179.9889 0.1589 0.0052 -179.8469 -0.0143 179.9995 179.9814 -0.0048 179.9982 1.8122 0.0024 -178.1836 179.9878 -0.1226 0.0085 179.8981 -179.9856 0.6041 -0.0063 -179.4165 179.9873 0.0013 -0.0096 -179.9956 -0.0105 179.9973 179.8361 -0.1562 -179.9789 -0.0412 0.0077 179.9454 -0.0029 -179.6012 178.3255 -1.2728 0.0042 -179.9994 179.9903 -0.0133 -0.0047 179.9522 -179.8971 0.0597 0.0003 -179.8527 179.4412 -0.4118 0.0057 -179.9906 179.9979 0.0017 -0.0652 179.9856 179.9425 -0.0068 -0.0084 179.8962 -179.9465 -0.042 0.006 -179.8986 179.6046 -0.3 -0.0009 179.9555 -179.9577 -0.0014 0.0031 -179.9533 179.8562 -0.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 276 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 17414 LenP2D= 54442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.14D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00415 0.00478 0.00783 0.01262 0.01427 0.01534 0.01567 0.01609 0.01893 0.01907 0.01955 0.02020 0.02042 0.02049 0.02083 0.02102 0.02116 0.02133 0.02134 0.02151 0.02156 0.02157 0.02158 0.02159 0.02163 0.02172 0.02202 0.02208 0.02217 0.02259 0.02289 0.02302 0.02322 0.02370 0.02409 0.02476 0.03041 0.04914 0.05895 0.06379 0.06645 0.10176 0.10659 0.14784 0.15274 0.15893 0.15992 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16007 0.16014 0.16019 0.16045 0.16093 0.16240 0.16570 0.19390 0.19746 0.21866 0.21999 0.22002 0.22309 0.22429 0.22897 0.23168 0.23499 0.23569 0.24156 0.24667 0.24870 0.24928 0.25045 0.25060 0.25255 0.25828 0.26881 0.29201 0.31031 0.32812 0.33924 0.34227 0.34495 0.34546 0.35078 0.35206 0.35260 0.35265 0.35267 0.35269 0.35298 0.35349 0.35421 0.35490 0.35546 0.35649 0.35914 0.35954 0.38151 0.38968 0.39820 0.40254 0.41585 0.42465 0.43264 0.43450 0.43898 0.44033 0.45312 0.45487 0.45785 0.45880 0.46174 0.46378 0.46589 0.46762 0.47067 0.48612 0.48914 0.49425 0.49505 0.50284 0.50576 0.51398 0.54107 0.54568 0.88171 RFO step: Lambda=-2.80137053D-08. 1 2 0.00061355 0.00000011 0.00000007 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.65855 2.76565 2.66388 1.87917 2.37746 2.63420 2.65961 1.92282 2.87228 2.90202 2.91126 2.09526 2.75334 2.63089 2.72614 2.67056 2.69583 2.66639 2.67888 2.67755 2.67370 2.05555 2.67405 2.06632 2.67343 2.67399 2.07116 2.65069 2.06974 2.66893 2.07325 2.67248 2.07079 2.70845 2.79767 2.06855 2.67254 2.06759 2.66480 2.06926 2.67396 2.07142 2.67144 2.07164 2.07084 2.07114 2.09295 2.07852 2.09226 2.05701 1.88573 1.90876 2.19100 2.18332 1.97153 1.94189 1.87493 1.95798 1.85564 1.85370 2.19750 2.22797 1.85754 1.87687 2.32724 2.07906 2.08056 2.14342 2.05894 2.08688 2.12553 2.06996 1.86695 2.27974 2.13649 1.91465 2.11581 2.25258 2.07314 2.12141 2.08861 2.00996 2.15979 2.11342 2.12278 2.06601 2.09429 2.05025 2.12406 2.10888 2.11046 2.08029 2.09243 2.10649 2.08551 2.09104 2.11315 2.12317 2.04687 2.11427 2.11038 2.05853 2.08706 2.10993 2.08620 2.08575 2.09648 2.10094 2.09596 2.09241 2.09480 2.09922 2.08971 2.09424 2.09840 2.08446 2.10031 2.08427 2.09900 2.09989 2.10688 1.97227 2.20403 1.94308 1.83453 1.94166 1.91574 1.91340 1.91399 3.13553 -0.00024 -1.06717 -3.14028 1.07263 0.00796 -3.13551 -0.00242 3.13488 -3.12933 0.00797 0.00178 -3.12335 3.12877 0.00364 1.16918 -1.99531 -2.89359 0.22510 -0.87157 2.24712 -2.69031 0.47621 1.38098 -1.73569 -0.63820 2.52831 1.54171 -1.55562 -2.51370 0.67215 -0.49334 2.69251 3.12158 -0.01279 -0.00110 -3.13548 -3.12262 0.00084 -0.00037 3.12309 0.00216 -3.13557 3.13774 0.00001 3.12977 -0.01941 -0.00394 3.13006 0.03157 -3.11567 -3.13374 0.00220 3.11211 -0.04484 -0.00485 3.12139 -3.09895 0.04695 -0.00020 -3.13749 3.09725 -0.06273 -0.00050 3.12270 -3.13409 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0.00002 -0.00007 -0.00011 -0.00007 0.00004 0.00008 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00007 -0.00003 0.00001 0.00005 0.00000 0.00002 0.00001 0.00003 -0.00006 0.00005 0.00004 0.00015 0.00002 0.00011 -0.00003 0.00006 -0.00002 0.00000 -0.00006 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00014 -0.00020 -0.00012 -0.00018 0.00002 0.00005 -0.00009 -0.00005 -0.00005 -0.00009 -0.00013 -0.00017 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00004 -0.00003 0.00005 0.00007 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00018 0.00001 -0.00001 0.00000 0.00000 0.00011 -0.00006 -0.00005 -0.00010 0.00012 -0.00001 0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00005 0.00003 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00005 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00002 -0.00005 -0.00002 0.00000 0.00002 0.00016 0.00022 0.00009 0.00009 0.00010 -0.00006 -0.00001 -0.00030 -0.00023 0.00038 0.00045 0.00045 -0.00002 -0.00022 -0.00070 -0.00023 -0.00068 -0.00033 -0.00077 -0.00040 -0.00085 0.00000 0.00017 0.00007 0.00024 0.00007 0.00024 0.00039 0.00045 0.00040 0.00047 0.00048 0.00055 -0.00015 -0.00019 0.00022 0.00019 -0.00003 0.00049 -0.00041 0.00011 0.00005 -0.00001 0.00008 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00018 0.00012 0.00002 -0.00004 -0.00015 -0.00010 0.00002 0.00007 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00004 -0.00008 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00009 0.00003 0.00016 0.00002 0.00014 -0.00003 0.00008 -0.00002 0.00000 -0.00005 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00016 -0.00011 -0.00014 -0.00010 0.00001 0.00005 -0.00012 -0.00008 -0.00003 -0.00007 -0.00015 -0.00019 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00006 -0.00003 2.65860 2.76571 2.66388 1.87916 2.37745 2.63421 2.65961 1.92282 2.87226 2.90211 2.91122 2.09529 2.75337 2.63087 2.72613 2.67056 2.69582 2.66639 2.67883 2.67758 2.67370 2.05554 2.67405 2.06631 2.67346 2.67398 2.07115 2.65070 2.06973 2.66896 2.07325 2.67245 2.07079 2.70843 2.79768 2.06855 2.67253 2.06757 2.66480 2.06926 2.67393 2.07142 2.67147 2.07164 2.07085 2.07114 2.09292 2.07852 2.09230 2.05720 1.88575 1.90875 2.19101 2.18332 1.97164 1.94183 1.87488 1.95788 1.85576 1.85368 2.19756 2.22791 1.85754 1.87686 2.32724 2.07906 2.08055 2.14338 2.05900 2.08691 2.12548 2.06997 1.86696 2.27973 2.13649 1.91467 2.11579 2.25260 2.07314 2.12139 2.08863 2.00996 2.15983 2.11338 2.12276 2.06602 2.09430 2.05025 2.12408 2.10886 2.11046 2.08031 2.09241 2.10648 2.08551 2.09105 2.11315 2.12316 2.04688 2.11427 2.11035 2.05856 2.08706 2.10997 2.08615 2.08573 2.09648 2.10095 2.09596 2.09240 2.09481 2.09922 2.08973 2.09422 2.09842 2.08442 2.10033 2.08428 2.09901 2.09988 2.10690 1.97224 2.20404 1.94314 1.83450 1.94161 1.91573 1.91340 1.91401 3.13569 -0.00002 -1.06708 -3.14019 1.07273 0.00790 -3.13552 -0.00272 3.13465 -3.12895 0.00842 0.00223 -3.12337 3.12854 0.00294 1.16896 -1.99599 -2.89392 0.22432 -0.87197 2.24627 -2.69031 0.47638 1.38105 -1.73544 -0.63813 2.52856 1.54210 -1.55517 -2.51330 0.67261 -0.49286 2.69305 3.12143 -0.01298 -0.00088 -3.13529 -3.12265 0.00133 -0.00078 3.12320 0.00221 -3.13558 3.13782 0.00003 3.12979 -0.01940 -0.00396 3.13003 0.03175 -3.11555 -3.13372 0.00216 3.11196 -0.04493 -0.00482 3.12146 -3.09891 0.04699 -0.00022 -3.13751 3.09722 -0.06276 -0.00047 3.12274 -3.13416 0.00594 0.00264 -3.14044 0.00526 -3.13775 -3.12887 0.01130 3.13825 -0.00233 0.00287 -3.13771 0.00242 3.13753 -3.12362 0.01148 -0.00136 3.14093 -3.14149 0.00081 0.00176 -3.13505 3.13902 0.00221 -0.00038 3.13554 -3.12352 0.01239 -0.00260 3.13832 3.14036 -0.00192 0.01682 -3.12672 -3.12614 0.01350 -0.00536 -3.14061 3.13523 -0.00002 0.00278 3.13797 -3.13231 0.00288 -0.00259 -3.13710 3.13422 -0.00029 0.00190 3.13641 -3.13400 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000007 0.002701 0.000614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.073335e-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 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 27 27 27 13 27 26 46 26 10 11 30 6 8 9 28 7 11 10 12 13 14 16 17 15 29 18 31 20 21 32 19 33 22 34 23 35 19 26 36 24 37 24 38 25 39 25 40 41 42 43 44 45 1.4068 1.4635 1.4097 0.9944 1.2581 1.394 1.4074 1.0175 1.5199 1.5357 1.5406 1.1088 1.457 1.3922 1.4426 1.4132 1.4266 1.411 1.4176 1.4169 1.4149 1.0877 1.415 1.0935 1.4147 1.415 1.096 1.4027 1.0953 1.4123 1.0971 1.4142 1.0958 1.4333 1.4805 1.0946 1.4142 1.0941 1.4101 1.095 1.415 1.0961 1.4137 1.0963 1.0958 1.096 1.1075 1.0999 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 26 10 10 11 6 6 6 8 8 9 5 5 7 6 6 10 5 5 13 5 5 16 4 4 7 4 4 6 7 7 18 1 1 8 8 8 21 10 10 19 9 9 22 9 9 23 12 12 19 15 15 18 13 13 24 14 14 24 16 16 25 17 17 25 20 20 21 22 22 23 2 2 3 1 1 1 43 43 44 1 2 4 4 4 5 5 5 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 46 11 30 30 8 9 28 9 28 28 7 11 11 10 12 12 13 14 14 16 17 17 7 15 15 6 29 29 18 31 31 8 20 20 21 32 32 19 33 33 22 34 34 23 35 35 19 26 26 18 36 36 24 37 37 24 38 38 25 39 39 25 40 40 21 41 41 23 42 42 3 18 18 43 44 45 44 45 45 117.8582 108.0445 109.364 125.5352 125.095 112.9605 111.2622 107.4255 112.184 106.3205 106.2089 125.9072 127.6533 106.4294 107.5365 133.341 119.1213 119.2074 122.8092 117.9687 119.5693 121.7836 118.5998 106.9684 130.6192 122.4119 109.7016 121.2269 129.0635 118.7821 121.5477 119.6688 115.1622 123.7466 121.0903 121.6266 118.3735 119.9941 117.4705 121.6998 120.8296 120.9204 119.1916 119.8875 120.6932 119.4907 119.8078 121.0745 121.6484 117.2771 121.139 120.9158 117.9452 119.5796 120.8902 119.5302 119.5045 120.1192 120.3752 120.0898 119.8862 120.0234 120.2767 119.7314 119.9911 120.2293 119.4308 120.3389 119.42 120.2641 120.3146 120.7153 113.0028 126.2818 111.3303 105.1106 111.2487 109.7638 109.6297 109.6636 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 27 27 13 13 13 46 46 11 11 30 30 10 10 30 30 8 8 9 9 28 28 6 6 9 9 28 28 6 6 8 8 28 28 5 5 11 11 5 5 7 7 6 6 12 12 6 6 10 10 5 5 14 14 5 5 13 13 5 5 17 17 5 5 16 16 4 4 7 7 7 7 31 31 1 1 8 8 8 8 32 32 10 10 33 33 9 9 34 34 9 9 35 35 12 12 26 26 12 12 19 19 13 13 37 37 14 14 38 38 16 16 39 39 17 17 40 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 27 27 27 26 26 10 10 10 10 11 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 19 26 26 26 26 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 8 20 43 44 45 3 18 7 15 7 15 6 29 6 29 7 11 7 11 7 11 13 14 13 14 13 14 16 17 16 17 16 17 10 12 10 12 4 29 4 29 4 15 4 15 18 31 18 31 1 20 1 20 21 32 21 32 22 34 22 34 23 35 23 35 19 33 19 33 19 26 19 26 24 37 24 37 24 38 24 38 18 36 18 36 25 39 25 39 25 40 25 40 15 36 15 36 2 3 2 3 21 41 21 41 20 41 20 41 23 42 23 42 22 42 22 179.6528 -0.0138 -61.1443 -179.9245 61.4574 0.4562 -179.6514 -0.1385 179.6154 -179.2973 0.4565 0.1018 -178.955 179.2653 0.2084 66.9893 -114.3231 -165.7905 12.897 -49.937 128.7506 -154.1434 27.2848 79.1242 -99.4476 -36.5664 144.8618 88.3337 -89.1307 -144.0244 38.5112 -28.2663 154.2694 178.8536 -0.7328 -0.0631 -179.6495 -178.9131 0.0481 -0.0213 178.9399 0.1237 -179.655 179.7794 0.0007 179.3227 -1.1122 -0.2258 179.3392 1.809 -178.5148 -179.5501 0.1262 178.3109 -2.5689 -0.2776 178.8426 -177.5565 2.6901 -0.0114 -179.7648 177.4595 -3.5944 -0.0286 178.9174 -179.5699 0.343 0.1512 -179.9358 0.3015 -179.7806 -179.2719 0.646 179.8104 -0.1389 0.1627 -179.7865 0.1376 179.7593 -178.9686 0.6531 -0.0773 179.9621 -179.991 0.0483 0.1005 -179.6262 179.8522 0.1255 -0.0205 179.651 -178.9632 0.7083 -0.1496 179.8121 179.929 -0.1092 0.9729 -179.1419 -179.1062 0.779 -0.3079 -179.9468 179.642 0.0031 0.1612 179.7968 -179.4596 0.176 -0.1484 -179.7413 179.5779 -0.0149 0.109 179.7016 -179.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:27,25,22,23,21,24,16,17,14,20,19,15,12,11,9,18,8,7,6,10,13,5,26,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:46OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s4s7;s4s6;s7;s1s8;s8;s10;s9;s9;s12;s15s18;s13;s14;s16;s17;s20s21;s22s23;s2s3s18;s1;s5;s11;s4;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.614141 0.000000 7.673803 2.273000 0.000000 6.398019 6.170992 6.408965 0.000000 2.857230 5.414092 6.881748 3.651238 0.000000 4.192361 5.162187 6.178807 2.219593 1.476822 0.000000 4.811308 4.073723 4.810147 2.231005 2.589857 1.423017 0.000000 2.396454 5.641005 7.220114 4.456868 1.534742 2.483046 3.355612 0.000000 3.499089 6.751716 8.194135 4.198519 1.534925 2.453482 3.756998 2.627554 0.000000 6.153313 4.907497 5.032340 1.376625 3.703071 2.267410 1.396589 4.457251 4.619046 0.000000 5.367113 6.308656 7.000152 1.369071 2.539321 1.375779 2.260477 3.417099 2.905042 2.251575 0.000000 4.729661 2.664872 3.623417 3.557483 3.288368 2.608443 1.408891 3.830084 4.614993 2.414482 3.655090 0.000000 1.362393 5.725111 7.588949 5.766057 2.510891 3.690369 4.381431 1.374207 3.400431 5.616879 4.746272 4.495600 0.000000 3.665852 6.232760 7.518803 4.212103 2.492273 2.805043 3.600250 1.375022 3.453634 4.375717 3.317032 4.266502 2.416112 0.000000 7.218754 4.770748 4.264614 2.518338 4.987988 3.611856 2.453271 5.654921 5.971154 1.399515 3.621660 2.830551 6.718267 5.529394 0.000000 4.048748 6.947022 8.389300 4.794691 2.500199 3.227914 4.290531 3.795227 1.373760 5.122526 3.674291 5.003309 4.351753 4.760051 6.374920 0.000000 4.165622 7.909634 9.303463 4.659736 2.500317 3.267271 4.681780 3.010509 1.373789 5.358461 3.295428 5.681806 3.801413 3.442635 6.755654 2.416105 0.000000 6.027959 2.341464 2.392552 4.121357 4.666827 3.812445 2.422328 5.154060 5.952782 2.763883 4.612497 1.399614 5.791492 5.425905 2.429819 6.264500 7.003618 0.000000 7.138472 3.632505 2.867865 3.722876 5.355659 4.193920 2.800250 5.921484 6.517360 2.392019 4.597129 2.428329 6.766913 5.958905 1.397811 6.848355 7.456070 1.393371 0.000000 2.378925 6.404615 8.236356 6.707023 3.789609 4.807647 5.404114 2.379813 4.649311 6.554852 5.754029 5.442117 1.394979 2.789635 7.575844 5.682691 4.785716 6.616352 7.578243 0.000000 4.152182 6.862187 8.171840 5.429644 3.777353 4.167026 4.792776 2.380396 4.688377 5.528639 4.646110 5.254542 2.789870 1.394933 6.544852 6.001074 4.506056 6.298930 6.866538 2.415788 0.000000 5.099975 8.304209 9.709358 5.727680 3.781977 4.451940 5.572472 4.944538 2.378576 6.251430 4.606802 6.361814 5.443041 5.810716 7.506274 1.394840 2.789849 7.587219 8.083736 6.692994 6.995229 0.000000 5.193202 9.124724 10.509299 5.615213 3.782031 4.480553 5.879012 4.371251 2.378542 6.446185 4.310707 6.908130 5.013931 4.791483 7.832211 2.789743 1.394859 8.208070 8.604636 5.950312 5.764135 2.416019 0.000000 3.653879 6.940868 8.510686 6.565184 4.282846 4.998623 5.575992 2.748188 5.179221 6.517288 5.713037 5.772074 2.416097 2.415960 7.499627 6.389778 5.082264 6.844289 7.622980 1.394725 1.394770 7.378871 6.280773 0.000000 5.594449 9.298278 10.691222 6.089069 4.281284 4.964607 6.255301 5.176925 2.746359 6.836389 4.874765 7.198347 5.720802 5.823656 8.166712 2.415831 2.416095 8.463380 8.883435 6.808314 6.894940 1.394698 1.395030 7.331979 0.000000 6.463980 1.361088 1.235047 5.574319 5.677533 5.065637 3.753841 6.025653 7.005708 4.218842 5.997944 2.466337 6.389747 6.408254 3.754435 7.232831 8.123241 1.454979 2.463088 7.102822 7.119539 8.575163 9.338430 7.441782 9.538238 0.000000 1.426175 4.524025 6.712232 6.669582 3.458934 4.527653 4.742714 3.239284 4.350331 6.138263 5.852855 4.255531 2.378126 4.468892 6.997015 4.659430 5.277648 5.392779 6.652465 3.215957 4.965542 5.826296 6.331540 4.454458 6.567644 5.549570 0.000000 2.471050 4.712222 6.370331 4.234720 1.098449 2.066103 2.690783 2.126022 2.117712 3.983690 3.320686 2.950566 2.601669 3.305544 5.113547 2.543529 3.328048 4.330799 5.227313 3.965871 4.459365 3.919106 4.468263 4.720827 4.701767 5.146518 2.692834 0.000000 5.758930 7.347493 8.080644 2.119363 2.999832 2.253810 3.329227 3.782633 2.875372 3.259568 1.080807 4.709629 5.104745 3.576454 4.579019 3.693403 2.838289 5.693282 5.638217 6.058099 4.840989 4.346233 3.647549 5.948883 4.326838 7.075312 6.449617 3.919850 0.000000 7.360245 7.027878 7.035749 1.010620 4.579772 3.192529 3.205918 5.346486 4.962645 2.123006 2.116872 4.474670 6.685303 4.962524 2.868153 5.520930 5.260735 4.863615 4.222405 7.574688 6.108381 6.301955 6.075332 7.327093 6.552016 6.313849 7.673963 5.211420 2.479984 0.000000 3.884582 2.337894 3.952004 4.380651 3.084198 2.919916 2.149886 3.483113 4.451542 3.390460 4.186430 1.084245 3.842902 4.189159 3.914578 4.803194 5.579107 2.180132 3.422190 4.804833 5.086050 6.192359 6.811807 5.351304 7.071721 2.717246 3.236192 2.479243 5.163753 5.351821 0.000000 4.574130 6.547584 7.556007 3.418796 2.745852 2.544269 3.357521 2.180810 3.558588 3.809724 2.624446 4.298331 3.416969 1.082487 4.985650 4.855474 3.449954 5.353439 5.637180 3.870659 2.116615 5.843312 4.740381 3.374177 5.795911 6.503583 5.320709 3.697344 2.810829 4.051141 4.483865 0.000000 8.231033 5.745824 4.937776 2.857240 5.874638 4.436104 3.436440 6.546111 6.737522 2.172494 4.154844 3.915397 7.676456 6.289235 1.084846 7.131533 7.415651 3.415630 2.166378 8.501704 7.273836 8.164693 8.414011 8.322896 8.753841 4.628217 8.063852 6.088962 4.973872 2.818879 4.999400 5.616116 0.000000 4.067403 6.239968 7.687207 4.890401 2.714450 3.303808 4.048007 4.104535 2.155735 4.954144 3.970924 4.525351 4.561253 5.179620 6.070737 1.085444 3.402841 5.708054 6.373431 5.948376 6.434744 2.148569 3.875160 6.758864 3.396268 6.559806 4.339536 2.338110 4.243661 5.676795 4.274139 5.318608 6.882584 0.000000 4.295015 8.050236 9.398415 4.661796 2.736805 3.390185 4.777405 2.733814 2.167575 5.395359 3.336144 5.800848 3.603742 2.774822 6.779913 3.409673 1.083649 7.096114 7.509037 4.341469 3.682656 3.873092 2.132931 4.374438 3.385728 8.232049 5.480515 3.719605 2.840569 5.223692 5.735181 2.754161 7.410921 4.315424 0.000000 8.128188 4.023890 2.593327 4.635009 6.439110 5.277722 3.887928 6.968865 7.597366 3.374273 5.616347 3.416945 7.772234 6.964167 2.138561 7.886726 8.537085 2.162270 1.087730 8.525862 7.796458 9.104254 9.673097 8.536982 9.928251 2.690769 7.552312 6.276250 6.633302 4.991041 4.329823 6.629518 2.470672 7.367665 8.580569 0.000000 2.622499 6.792330 8.747186 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7.366579 7.651998 4.729001 8.214811 0.000000 2.047177 6.894178 9.090729 8.252739 4.600472 6.000130 6.615780 4.438494 4.778840 8.002200 7.155969 6.399039 3.333599 5.713208 9.028382 4.819656 5.535638 7.621125 8.842179 3.951408 6.107570 5.598621 6.227432 5.359974 6.261324 7.907239 1.099907 3.936211 7.416869 9.202893 5.491914 6.596072 10.063079 4.630030 5.876856 9.759626 3.654616 7.194708 5.984340 7.003223 6.039163 7.055467 1.805627 0.000000 2.131248 7.468372 9.669219 8.517878 4.765841 6.241098 6.976061 4.108929 4.866567 8.356988 7.344604 6.849952 2.783288 5.121796 9.447398 5.299239 5.192819 8.124700 9.326197 2.867498 5.180910 5.975717 5.881868 4.217663 6.248054 8.466554 1.107177 4.485079 7.520223 9.454531 5.955595 6.126466 10.472619 5.459530 5.264298 10.273818 2.358402 6.210988 6.581111 6.428762 4.734808 7.015670 1.810075 1.804218 0.000000 6.560688 0.994413 2.364227 7.280564 6.493351 6.296758 5.176500 6.278372 7.990549 5.973638 7.439797 3.764520 6.358546 6.510943 5.696122 8.547956 9.012229 3.255854 4.439774 6.672500 6.822583 9.956570 10.359889 6.899220 10.790132 1.960724 7.078085 5.991721 8.473771 8.124602 3.376880 6.753337 6.612635 8.001361 8.866846 4.559086 7.042803 7.287991 10.500168 11.173077 7.418613 11.872907 6.447812 7.424836 8.016782 0.000000 0.2560875 0.1361596 0.1078690 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= 298 298 298 298 298 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 17204 LenP2D= 53399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.82D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 295 295 296 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1166.29693739451 -1166.35785865491 -0.060921260394 -1166.59087114531 -0.233012490399 -1165.64138063291 0.949490512395 -1166.63603464641 -0.994654013494 -1166.72479649546 -0.088761849050 -1166.72823492963 -0.003438434176 -1166.72864105112 -0.000406121490 -1166.72874295373 -0.000101902605 -1166.72875144334 -0.000008489616 -1166.72867626288 0.000075180463 -1166.72869140103 -0.000015138146 -1166.72868795457 0.000003446459 -1166.72869174149 -0.000003786924 -1166.72869190150 -0.000000160008 -1166.72869190291 -0.000000001407 -1166.72869190308 -0.000000000170 -1166.72869190311 -0.000000000037 -1166.72869190 18 1.163046910258e+03 -7.446981643844e+03 2.753701092464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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. -6.49346179e-01 -5.59068180e-01 -7.18342026e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024016139 -0.011925850 0.020564286 -0.022335601 0.019814497 0.016535956 0.036117956 -0.001478284 0.000874592 0.016931275 -0.021640974 -0.019924456 0.001628543 0.005375281 0.015012999 -0.013993464 0.000708299 0.005527286 0.005567446 0.018580222 0.015328079 0.003715760 -0.059786887 0.018744029 0.037945775 0.043065476 -0.013881918 0.015331437 -0.018490582 -0.015906636 -0.011937469 -0.002193372 -0.002904535 -0.016965878 -0.001234371 -0.001609094 -0.002694549 0.028988023 -0.016727241 -0.004960967 0.016058854 -0.029103270 0.005488727 -0.001303839 -0.000550396 -0.005283931 -0.014769797 0.019953822 -0.024285665 -0.006040948 -0.014607610 -0.015278162 0.012950165 0.010866247 0.011468833 -0.022704742 -0.019703428 -0.002985337 0.015243865 0.001325436 0.000554622 0.002034342 -0.014550726 0.000774682 -0.008053434 0.011865622 -0.010852437 -0.002363625 -0.008101778 -0.001846036 0.010200151 -0.005296833 -0.012003054 -0.007379431 0.001909167 -0.003424946 -0.009805841 -0.009131387 0.012012954 0.004463552 0.013183843 -0.000003454 0.002302864 0.006534305 -0.006317409 0.000930898 0.002788203 0.001083844 -0.005061554 -0.003908651 0.003118425 0.005286494 0.004708552 0.003828793 -0.009621471 0.003332871 0.003397738 -0.004773416 -0.004057295 0.006403492 0.002166074 0.002907964 0.004171593 0.007428480 -0.003702166 0.005226795 0.002813499 0.002740291 -0.001451486 0.003792418 0.005253773 0.000689134 0.000721483 -0.006733325 -0.000953127 -0.003706349 0.005807659 -0.005803475 -0.000182936 -0.004138812 -0.000830298 0.006051424 -0.002732078 -0.005710113 -0.003448287 0.001608767 0.006871672 -0.000415071 -0.004564802 0.000435908 -0.004522652 0.006058203 0.002715516 0.007844261 0.004334334 0.008452074 0.004083091 0.004070148 0.059786887 0.012843767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1166.77299327496 -1166.77300949924 -0.000016224275 -1166.77300933621 0.000000163030 -1166.77300956656 -0.000000230348 -1166.77300957415 -0.000000007593 -1166.77300957916 -0.000000005015 -1166.77300957946 -0.000000000294 -1166.77300957939 0.000000000065 -1166.77300957940 -0.000000000006 -1166.77300958 9 1.160972798199e+03 -7.338988860315e+03 2.701193631676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795598 -18.791963 -18.749441 -14.051264 -10.022738 -9.960724 -9.950932 -9.947835 -9.935356 -9.916657 -9.915823 -9.912895 -9.911563 -9.910302 -9.909487 -9.908999 -9.907169 -9.906854 -9.904721 -9.903775 -9.902696 -9.902492 -9.902115 -9.899318 -9.898949 -9.897616 -9.896879 -0.999604 -0.967277 -0.918005 -0.905072 -0.784075 -0.774517 -0.768721 -0.737576 -0.702595 -0.691856 -0.679828 -0.672301 -0.668238 -0.657259 -0.633950 -0.614728 -0.601518 -0.563539 -0.548837 -0.542772 -0.539025 -0.527987 -0.517007 -0.498226 -0.493367 -0.475019 -0.456431 -0.454587 -0.437328 -0.432107 -0.421761 -0.413495 -0.407239 -0.403321 -0.399646 -0.395529 -0.391850 -0.387161 -0.384218 -0.377781 -0.374025 -0.370791 -0.367733 -0.362833 -0.353490 -0.348899 -0.341110 -0.330431 -0.323068 -0.320594 -0.315632 -0.308013 -0.300308 -0.298689 -0.293557 -0.289541 -0.277040 -0.274749 -0.260715 -0.250161 -0.222745 -0.221561 -0.220048 -0.213990 -0.209273 -0.190759 -0.186122 -0.072070 -0.046370 -0.039813 -0.032589 -0.027722 -0.022970 0.015621 0.032296 0.040324 0.046518 0.051043 0.086981 0.092951 0.096286 0.101966 0.103197 0.108848 0.113495 0.118144 0.124421 0.129309 0.135397 0.139105 0.142704 0.145312 0.149817 0.151319 0.157436 0.161108 0.165590 0.168282 0.169725 0.172184 0.184352 0.189456 0.196440 0.199538 0.207824 0.214483 0.218303 0.220554 0.226508 0.228920 0.240083 0.243076 0.247960 0.250533 0.257908 0.260662 0.265325 0.269043 0.275182 0.281068 0.284238 0.288806 0.293629 0.301652 0.303106 0.310235 0.311516 0.316202 0.322608 0.329755 0.331709 0.341841 0.344692 0.354825 0.356283 0.360075 0.365807 0.367377 0.371678 0.372669 0.377201 0.381566 0.384698 0.384963 0.391136 0.396145 0.398509 0.403167 0.409946 0.411421 0.416650 0.421606 0.423878 0.426763 0.436494 0.439157 0.441655 0.446651 0.449531 0.455037 0.462191 0.472908 0.476998 0.481881 0.497706 0.500380 0.507578 0.508509 0.522581 0.528662 0.536094 0.554270 0.568436 0.574551 0.576187 0.585826 0.598058 0.604084 0.612158 0.614718 0.618539 0.622368 0.624351 0.637736 0.647758 0.655070 0.659774 0.665691 0.671291 0.681881 0.691616 0.700942 0.705254 0.718147 0.738076 0.755756 0.761941 0.770961 0.803449 0.805193 0.809532 0.815520 0.827210 0.841840 0.853684 0.857638 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116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13232 0.85938 0.94274 0.90596 1.29090 1.14785 0.99343 0.46151 0.34508 0.19793 1.13236 0.85938 0.95210 0.89506 1.17937 1.07333 1.19158 0.41109 0.31272 0.43927 1.13253 0.85917 0.97415 0.85717 1.04870 1.21924 1.10775 0.21485 0.44186 0.40728 1.15912 0.83115 0.82530 0.73025 0.97531 1.03951 1.10738 0.12522 0.24336 0.37231 1.17422 0.81387 0.71135 0.76781 0.87229 0.85973 0.93272 0.06309 0.03863 0.17351 1.17430 0.81385 0.74308 0.40411 0.88573 0.88214 0.84292 -0.17947 -0.05819 0.12510 1.17428 0.81373 0.74500 0.51030 0.91265 0.88191 0.83811 -0.06244 -0.02580 0.11267 1.17435 0.81382 0.74735 0.44095 0.80118 0.88127 0.91145 0.21339 -0.12170 -0.16402 1.17442 0.81381 0.75432 0.42750 0.88182 0.80766 0.88106 -0.16264 0.08339 -0.12280 1.17434 0.81392 0.76123 0.31654 0.89453 0.85376 0.84065 -0.08336 0.06820 0.14324 1.17435 0.81408 0.75068 0.56303 0.87658 0.88507 0.83419 0.15717 0.15236 0.20345 1.17436 0.81383 0.74864 0.62590 0.91512 0.89656 0.80163 0.11072 0.19050 0.22159 1.17444 0.81377 0.76951 0.37843 0.81883 0.95673 0.75754 0.18353 -0.01000 0.00002 1.17438 0.81397 0.75140 0.55934 0.76917 0.93322 0.91338 0.22755 0.10916 0.10501 1.17432 0.81414 0.74434 0.54122 0.90080 0.89800 0.83793 0.01748 0.18244 0.22884 1.17439 0.81401 0.75186 0.55189 0.91126 0.81461 0.88737 0.14645 0.18670 0.18835 1.17438 0.81399 0.75061 0.55918 0.89731 0.82638 0.89336 0.01126 0.21813 0.23996 1.17430 0.81397 0.74945 0.43684 0.90524 0.87307 0.84687 -0.19389 -0.00452 0.13302 1.17439 0.81403 0.75205 0.57677 0.95350 0.85694 0.79427 0.15084 0.10666 0.18122 1.17431 0.81408 0.74513 0.54077 0.81017 0.90881 0.92045 0.28144 0.12590 0.05305 1.17438 0.81415 0.75038 0.53249 0.78215 0.90519 0.92924 0.24628 -0.02260 0.15214 1.17442 0.81414 0.75410 0.52967 0.89612 0.81789 0.89030 0.00416 0.21267 0.14551 1.17441 0.81412 0.75368 0.53247 0.90816 0.81065 0.88512 0.10772 0.15837 0.10258 1.17441 0.81411 0.75340 0.54646 0.76478 0.93319 0.90466 0.23004 0.10262 0.01730 1.17442 0.81417 0.75394 0.53865 0.91304 0.81649 0.87356 0.13674 0.18818 0.03825 1.17464 0.81378 0.80319 0.27089 0.88416 0.80361 0.75002 0.12380 0.15169 0.16402 1.17435 0.81430 0.74831 0.68591 0.94962 0.82647 0.85879 0.17852 0.13081 0.16679 0.50741 0.24842 0.51201 0.20152 0.49329 0.19945 0.51038 0.20282 0.51463 0.23153 0.51427 0.25221 0.51636 0.24921 0.51556 0.22707 0.51047 0.22022 0.51590 0.24725 0.51607 0.25836 0.51645 0.26051 0.51639 0.26059 0.51618 0.26076 0.51616 0.25828 0.51160 0.26814 0.51306 0.24297 0.51158 0.26604 0.47380 0.14583 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.277090 -0.446281 -0.262711 -0.408908 -0.407232 0.366417 0.099585 0.301966 0.461451 0.216952 -0.410972 -0.498850 0.157199 -0.356585 -0.339512 -0.426880 -0.384559 0.265635 -0.360664 -0.374097 -0.263791 -0.238971 -0.247275 -0.240978 -0.247436 0.060211 -0.533862 0.244174 0.286467 0.307259 0.286801 0.253840 0.233520 0.234428 0.257363 0.269305 0.236858 0.225563 0.223034 0.223024 0.223067 0.225563 0.220253 0.243972 0.222378 0.380370 0.00000 -1.52893953e+00 -2.46628416e-01 -4.28348635e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8862 -0.6269 -0.1089 3.9379 -177.1880 -126.7996 -140.9076 -2.2948 -1.2227 15.4321 -28.8896 21.4988 7.3908 -2.2948 -1.2227 15.4321 -234.6916 28.8170 30.0839 0.3163 -6.8279 22.2141 -16.0378 7.6309 -3.3393 26.5673 -9297.0891 -3499.9382 -1563.7888 192.1410 596.9871 -96.9333 40.0032 446.5024 -132.3739 -1792.0723 -1562.7774 -721.2567 73.5727 55.2563 -17.9657 0 -1166.7730096 4.396E-9 1.117E-5 -21.4786936,15.9838171,5.4948765,-1.7061168,-0.9090669,11.4734153 C01 [X(C23H19N1O3)] -1.5289395 -0.2466284 -0.0428349 @ -0.000004735 0.000020481 -0.000013395 0.000005169 -0.000009060 -0.000004528 0.000001433 -0.000006208 0.000003657 -0.000006020 0.000015259 -0.000045274 -0.000000934 -0.000016035 -0.000000464 -0.000006041 0.000019756 -0.000018301 0.000008985 -0.000006795 0.000003544 -0.000007245 0.000032860 -0.000004486 0.000013660 -0.000002938 0.000019217 0.000003746 -0.000005793 0.000016241 0.000002315 -0.000023782 0.000056954 0.000002753 0.000002908 0.000003715 -0.000003817 -0.000027742 0.000001423 0.000006892 -0.000003106 -0.000014203 -0.000005818 -0.000006391 0.000000261 0.000011377 0.000018716 -0.000015794 -0.000019731 -0.000003248 -0.000010391 -0.000008140 -0.000012025 -0.000003071 0.000003019 0.000006869 0.000008363 -0.000009236 0.000012243 -0.000011550 0.000005104 -0.000006250 -0.000003213 -0.000021291 -0.000005226 -0.000004882 0.000012144 0.000015842 -0.000011827 0.000002318 -0.000004281 -0.000000093 0.000005420 -0.000007114 0.000016807 0.000002954 0.000019776 0.000006057 0.000013665 -0.000002722 0.000022610 0.000001586 -0.000013514 0.000007043 -0.000000205 0.000005566 -0.000010906 0.000001737 -0.000010490 0.000016295 -0.000001557 -0.000003010 -0.000000243 0.000000774 0.000000512 0.000001609 0.000002423 -0.000000989 0.000003213 -0.000002249 -0.000000097 0.000002080 0.000002570 0.000001762 -0.000003244 -0.000000156 -0.000004516 0.000001799 0.000009361 0.000000163 -0.000010325 -0.000003165 -0.000002979 -0.000002602 -0.000000820 0.000003141 0.000001318 -0.000000763 -0.000001652 -0.000001408 0.000003182 0.000001882 0.000000426 -0.000002481 0.000002014 -0.000001595 -0.000008293 -0.000001218 0.000001850 0.000000692 0.000003728 0.000002062 -0.000008224 0.000004293 -0.000006746 -0.000002361 -0.000000592 0.000001994 338.25099999999975 AuxInfo=1/0/N:27,25,22,23,21,24,16,17,14,20,19,15,12,11,9,18,8,7,6,10,13,5,26,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:46OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s4s7;s4s6;s7;s1s8;s8;s10;s9;s9;s12;s15s18;s13;s14;s16;s17;s20s21;s22s23;s2s3s18;s1;s5;s11;s4;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000040930 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:27,25,22,23,21,24,16,17,14,20,19,15,12,11,9,18,8,7,6,10,13,5,26,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:46OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s4s7;s4s6;s7;s1s8;s8;s10;s9;s9;s12;s15s18;s13;s14;s16;s17;s20s21;s22s23;s2s3s18;s1;s5;s11;s4;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26650.inp" -scrdir="/scratch/" chk=000040930-Freq.chk nprocshared=8 mem=31GB #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 000040930 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000144 0.000040 0.105813 0.025455 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.939248e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2310.0494618705 308 724 308 94 94 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:27,25,22,23,21,24,16,17,14,20,19,15,12,11,9,18,8,7,6,10,13,5,26,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:46OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s4s7;s4s6;s7;s1s8;s8;s10;s9;s9;s12;s15s18;s13;s14;s16;s17;s20s21;s22s23;s2s3s18;s1;s5;s11;s4;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.854682 0.000000 7.915525 2.319845 0.000000 6.490546 6.320355 6.483198 0.000000 2.775225 5.550496 7.000226 3.768978 0.000000 4.201700 5.304633 6.281252 2.289133 1.519944 0.000000 4.888423 4.188459 4.877367 2.279914 2.651543 1.457007 0.000000 2.391855 5.408183 7.043271 4.674514 1.535684 2.547478 3.305945 0.000000 3.247429 7.055379 8.480288 4.339976 1.540573 2.526240 3.916895 2.553093 0.000000 6.273542 5.038755 5.089270 1.393959 3.813092 2.338944 1.442611 4.544494 4.805832 0.000000 5.389355 6.447093 7.081797 1.407403 2.614156 1.392205 2.282221 3.649124 2.961519 2.285801 0.000000 4.830071 2.775448 3.705183 3.609849 3.324604 2.635603 1.413199 3.614801 4.789956 2.462228 3.679784 0.000000 1.406845 5.616451 7.563929 6.038597 2.555678 3.824232 4.463620 1.426571 3.291049 5.808669 4.994405 4.445881 0.000000 3.683087 5.661501 7.031995 4.606251 2.587931 2.963990 3.496889 1.410990 3.507447 4.485599 3.793248 3.855719 2.431879 0.000000 7.366893 4.880140 4.295960 2.552047 5.103521 3.693946 2.504200 5.702666 6.189269 1.414860 3.675090 2.889006 6.886781 5.537715 0.000000 3.799523 7.636193 9.043117 4.905884 2.557025 3.349104 4.621740 3.785806 1.417601 5.415885 3.627319 5.461821 4.289571 4.871653 6.752663 0.000000 3.981416 8.078213 9.462975 4.878550 2.584650 3.385243 4.812242 3.001747 1.416896 5.547368 3.489789 5.771498 3.720582 3.541726 6.950960 2.437246 0.000000 6.159046 2.410392 2.445189 4.168266 4.721093 3.855558 2.434167 4.966277 6.155690 2.796654 4.646313 1.415049 5.758645 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3.331221 3.194958 2.650136 3.379946 5.311732 2.615719 3.411121 4.572769 5.461141 4.036285 4.553950 4.012944 4.572626 4.808577 4.817782 5.464071 3.752169 0.000000 5.710460 7.479442 8.169301 2.179748 3.027526 2.242785 3.350457 4.071864 2.803708 3.311009 1.087748 4.729219 5.364901 4.232085 4.656731 3.368905 3.020328 5.732737 5.699437 6.481613 5.573986 4.015351 3.725691 6.562912 4.173808 7.150404 7.145610 3.829664 0.000000 7.452283 7.186945 7.118951 1.017510 4.699964 3.263966 3.265705 5.609174 5.089761 2.151085 2.159347 4.541408 6.993022 5.452652 2.916851 5.567492 5.490781 4.928900 4.272965 8.013001 6.702286 6.343690 6.275714 7.881725 6.669810 6.399188 8.908384 5.286783 2.558190 0.000000 4.019373 2.410403 4.008214 4.473025 3.151067 2.988100 2.193116 3.194929 4.666980 3.468004 4.256525 1.093451 3.714159 3.654156 3.982096 5.345058 5.685402 2.174802 3.465667 4.529269 4.483265 6.753448 7.027225 4.863313 7.491700 2.750670 5.082166 2.815695 5.220623 5.453333 0.000000 4.548977 5.858234 6.897858 3.769995 2.783585 2.601480 3.080902 2.159153 3.648368 3.772870 3.117010 3.720977 3.422219 1.096010 4.830241 4.995767 3.631164 4.765081 5.232624 3.914958 2.180389 6.029750 4.955992 3.434913 6.018283 5.830273 5.851585 3.709940 3.583390 4.534952 3.837213 0.000000 8.388944 5.854944 4.959780 2.900646 6.008638 4.533983 3.501284 6.653236 6.964970 2.197723 4.227031 3.984262 7.892052 6.404926 1.095257 7.480598 7.641015 3.466226 2.177564 8.757534 7.437714 8.543704 8.684919 8.551752 9.100636 4.665386 9.737149 6.278127 5.079892 2.878794 5.077310 5.594139 0.000000 3.822794 7.121737 8.517944 4.956888 2.740236 3.407471 4.434107 4.089836 2.174943 5.268058 3.852600 5.115742 4.514588 5.281811 6.499197 1.097118 3.430711 6.353751 6.950476 5.911642 6.521039 2.177748 3.914618 6.780593 3.442893 7.356591 4.896380 2.378494 3.831420 5.662338 4.976298 5.423578 7.260442 0.000000 4.133786 7.948000 9.302857 4.923138 2.791430 3.481500 4.792157 2.696485 2.176485 5.519407 3.633377 5.697477 3.499554 2.832407 6.874350 3.431576 1.095813 7.001375 7.503394 4.236338 3.699731 3.917462 2.177503 4.313912 3.442912 8.123361 5.326689 3.769425 3.287482 5.542439 5.613705 2.921047 7.565919 4.337097 0.000000 8.278423 4.037747 2.537550 4.702089 6.532162 5.356313 3.928895 6.886897 7.835659 3.415872 5.685907 3.451398 7.825501 6.719510 2.177953 8.388248 8.706380 2.173216 1.094632 8.517213 7.509400 9.658780 9.937512 8.370956 10.373915 2.647792 9.416835 6.503917 6.726455 5.083929 4.340776 6.210657 2.526388 7.977098 8.573986 0.000000 2.767615 6.539768 8.645287 8.102879 4.743084 5.954603 6.424484 3.468282 5.332931 7.771252 7.115492 6.134436 2.188121 3.913154 8.714383 6.252360 5.492800 7.271327 8.476504 1.094121 3.435785 7.164087 6.511145 2.173135 7.284169 7.510028 2.560680 4.745536 7.464071 9.050726 5.252212 5.009023 9.738080 6.486333 5.111472 9.350877 0.000000 5.321821 6.608521 7.801375 6.190567 4.767396 4.995182 5.240571 3.454007 5.565825 5.998678 5.628523 5.369979 3.917562 2.180903 6.776853 6.963398 5.270245 6.208154 6.854648 3.443031 1.095007 7.913587 6.471052 2.179258 7.706144 6.845803 6.200447 5.505091 6.015323 6.896309 5.173505 2.512421 7.534295 7.440307 4.305386 7.658644 4.341495 0.000000 5.544805 9.617378 10.971194 6.517054 4.733265 5.385760 6.621376 5.900004 3.451584 7.216572 5.346184 7.500956 6.239486 6.954667 8.510546 2.176931 3.917880 8.737337 9.181635 7.500291 8.108667 1.096146 3.437798 8.342893 2.180804 9.820929 6.362230 4.699026 4.811746 6.962490 7.415204 7.044975 9.107659 2.505216 5.013551 10.213703 7.984049 8.967629 0.000000 5.768624 10.242999 11.587273 6.479919 4.759893 5.425845 6.859700 5.032339 3.449477 7.392835 5.179517 7.904810 5.550910 5.330972 8.791260 3.913739 2.177051 9.213997 9.599812 6.266709 6.069840 3.437903 1.096264 6.497035 2.179353 10.404265 6.706942 5.534732 4.377756 6.852245 7.855004 5.351674 9.342565 5.010846 2.502640 10.679151 6.917600 6.594757 4.346824 0.000000 4.654757 6.915892 8.626965 8.004235 5.480188 6.266044 6.582815 3.945347 6.201520 7.686167 7.220224 6.379075 3.435307 3.437893 8.500826 7.444922 6.017930 7.321655 8.320998 2.173479 2.179564 8.364548 7.122175 1.095843 8.227627 7.618173 4.942275 5.880184 7.590443 8.847582 5.756101 4.346541 9.412438 7.844285 5.226406 9.116980 2.491986 2.517378 9.343326 7.283972 0.000000 6.342342 10.948468 12.309107 7.161094 5.485794 6.167543 7.595604 6.264205 3.946188 8.103765 5.887271 8.638075 6.655381 6.982667 9.493240 3.443983 3.446684 9.941176 10.316752 7.653572 7.940562 2.183266 2.182603 8.238904 1.096000 11.125679 7.151738 5.891137 5.044762 7.483614 8.582480 7.025805 10.019652 4.349529 4.349036 11.391087 8.173644 8.638602 2.515833 2.514856 9.122939 0.000000 2.132537 6.019182 8.303625 8.327345 4.777759 6.068194 6.437279 4.105578 5.379452 7.877498 7.357253 5.964592 2.782494 5.114576 8.771208 5.828219 6.029950 7.079170 8.403558 2.864430 5.173564 6.800356 6.975257 4.212728 7.327149 7.163887 1.107540 4.245514 7.780523 9.324684 4.938372 6.113199 9.847959 5.701990 6.057083 9.251310 2.355762 6.200758 7.366579 7.651999 4.729000 8.214811 0.000000 2.047177 6.894178 9.090729 8.252739 4.600472 6.000129 6.615780 4.438494 4.778840 8.002200 7.155969 6.399039 3.333599 5.713208 9.028382 4.819656 5.535638 7.621125 8.842178 3.951407 6.107570 5.598621 6.227432 5.359973 6.261324 7.907239 1.099907 3.936211 7.416869 9.202893 5.491913 6.596072 10.063079 4.630030 5.876856 9.759626 3.654616 7.194708 5.984339 7.003223 6.039163 7.055467 1.805627 0.000000 2.131248 7.468372 9.669220 8.517877 4.765840 6.241097 6.976060 4.108929 4.866567 8.356987 7.344604 6.849952 2.783288 5.121795 9.447397 5.299238 5.192819 8.124700 9.326196 2.867497 5.180909 5.975716 5.881867 4.217662 6.248054 8.466553 1.107177 4.485079 7.520223 9.454530 5.955594 6.126465 10.472618 5.459531 5.264297 10.273818 2.358402 6.210987 6.581110 6.428762 4.734808 7.015670 1.810076 1.804218 0.000000 6.560688 0.994413 2.364228 7.280564 6.493351 6.296758 5.176501 6.278372 7.990549 5.973639 7.439797 3.764521 6.358546 6.510943 5.696123 8.547956 9.012229 3.255854 4.439773 6.672501 6.822583 9.956570 10.359888 6.899220 10.790132 1.960725 7.078085 5.991721 8.473771 8.124602 3.376880 6.753337 6.612634 8.001361 8.866846 4.559086 7.042802 7.287991 10.500168 11.173077 7.418613 11.872907 6.447812 7.424836 8.016782 0.000000 C23H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:27,25,22,23,21,24,16,17,14,20,19,15,12,11,9,18,8,7,6,10,13,5,26,4,2,3,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:46OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s4s7;s4s6;s7;s1s8;s8;s10;s9;s9;s12;s15s18;s13;s14;s16;s17;s20s21;s22s23;s2s3s18;s1;s5;s11;s4;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2560875 0.1361596 0.1078690 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= 20100 NPrTT= 103909 LenC2= 17204 LenP2D= 53399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.82D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 295 296 296 296 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1166.37464819893 -1166.40355514999 -0.028906951055 -1166.63229928603 -0.228744136048 -1165.72838806485 0.903911221179 -1166.68786945689 -0.959481392039 -1166.76823423609 -0.080364779194 -1166.77239419118 -0.004159955089 -1166.77271386063 -0.000319669454 -1166.77280890405 -0.000095043415 -1166.77282369359 -0.000014789545 -1166.77299815912 -0.000174465530 -1166.77299810635 0.000000052768 -1166.77299870317 -0.000000596820 -1166.77299895919 -0.000000256015 -1166.77299903195 -0.000000072763 -1166.77299903380 -0.000000001854 -1166.77299903428 -0.000000000476 -1166.77299903427 0.000000000013 -1166.77299903428 -0.000000000013 -1166.77299903 19 1.160972783160e+03 -7.338989238072e+03 2.701193994008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297205. IVT= 308054 IEndB= 308054 NGot= 4160749568 MDV= 3028204024 LenX= 3028204024 LenY= 3028108719 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147002819. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 6.65D+02 1.11D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 2.37D+02 4.19D+00. 138 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 1.18D+00 1.08D-01. 138 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 9.90D-04 2.82D-03. 108 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.91D-07 4.08D-05. 17 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.81D-11 4.00D-07. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 3.89D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 680 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.748 -28.032 267.245 -5.214 -9.671 211.792 576.815 -67.961 514.183 -3.764 -40.023 436.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5021.600S Tue May 9 17:26:57 2017 -18.79559 -18.79195 -18.74943 -14.05126 -10.02273 -9.96073 -9.95093 -9.94783 -9.93536 -9.91666 -9.91581 -9.91289 -9.91156 -9.91031 -9.90948 -9.90899 -9.90717 -9.90686 -9.90473 -9.90378 -9.90270 -9.90249 -9.90211 -9.89932 -9.89895 -9.89761 -9.89689 -0.99960 -0.96727 -0.91800 -0.90507 -0.78408 -0.77452 -0.76872 -0.73758 -0.70259 -0.69185 -0.67983 -0.67230 -0.66824 -0.65726 -0.63395 -0.61473 -0.60151 -0.56354 -0.54884 -0.54277 -0.53903 -0.52799 -0.51700 -0.49823 -0.49337 -0.47502 -0.45643 -0.45459 -0.43732 -0.43211 -0.42176 -0.41349 -0.40724 -0.40332 -0.39965 -0.39553 -0.39185 -0.38716 -0.38421 -0.37778 -0.37402 -0.37079 -0.36773 -0.36283 -0.35349 -0.34889 -0.34111 -0.33043 -0.32306 -0.32059 -0.31563 -0.30801 -0.30031 -0.29869 -0.29356 -0.28954 -0.27704 -0.27475 -0.26071 -0.25016 -0.22274 -0.22156 -0.22004 -0.21399 -0.20927 -0.19076 -0.18612 -0.07207 -0.04637 -0.03981 -0.03259 -0.02772 -0.02298 0.01562 0.03230 0.04033 0.04652 0.05105 0.08699 0.09295 0.09628 0.10197 0.10319 0.10885 0.11350 0.11814 0.12443 0.12932 0.13540 0.13910 0.14270 0.14531 0.14982 0.15132 0.15744 0.16112 0.16559 0.16830 0.16972 0.17218 0.18436 0.18947 0.19643 0.19955 0.20785 0.21449 0.21831 0.22055 0.22655 0.22892 0.24009 0.24310 0.24796 0.25054 0.25793 0.26065 0.26532 0.26906 0.27523 0.28107 0.28425 0.28882 0.29364 0.30168 0.30313 0.31024 0.31154 0.31621 0.32262 0.32976 0.33172 0.34186 0.34470 0.35483 0.35627 0.36008 0.36582 0.36737 0.37166 0.37265 0.37722 0.38158 0.38470 0.38498 0.39114 0.39613 0.39852 0.40319 0.40996 0.41145 0.41664 0.42163 0.42390 0.42678 0.43648 0.43916 0.44166 0.44665 0.44957 0.45506 0.46218 0.47292 0.47699 0.48188 0.49772 0.50038 0.50757 0.50849 0.52257 0.52869 0.53613 0.55425 0.56845 0.57456 0.57617 0.58585 0.59809 0.60410 0.61216 0.61472 0.61854 0.62238 0.62434 0.63774 0.64778 0.65507 0.65977 0.66571 0.67130 0.68188 0.69164 0.70095 0.70526 0.71815 0.73807 0.75575 0.76195 0.77097 0.80346 0.80519 0.80952 0.81553 0.82721 0.84184 0.85370 0.85765 0.86427 0.87642 0.90634 0.91106 0.92120 0.92828 0.93496 0.94443 0.96412 0.97090 0.97591 0.98259 0.99108 1.00886 1.02092 1.03087 1.04095 1.04977 1.05648 1.06854 1.07961 1.09137 1.10895 1.12070 1.13510 1.14529 1.16668 1.17794 1.18911 1.20117 1.20457 1.22350 1.24290 1.27510 1.28347 1.31388 1.33697 1.35573 1.38102 1.39627 1.46198 1.48368 1.50978 1.52472 1.55072 1.60439 1.73968 1.80306 22.27108 22.37562 22.40349 22.48777 22.51460 22.53373 22.56226 22.57279 22.57733 22.59045 22.59899 22.61046 22.66146 22.66365 22.67900 22.69166 22.72087 22.73303 22.74969 22.76273 22.78867 22.79917 22.81454 31.49734 41.47643 41.55963 41.56619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.277141 -0.446297 -0.262731 -0.408864 -0.406975 0.366266 0.099815 0.301667 0.461398 0.216822 -0.411061 -0.498864 0.157283 -0.356442 -0.339499 -0.426982 -0.384432 0.265692 -0.360694 -0.374015 -0.263870 -0.239030 -0.247295 -0.240982 -0.247386 0.060216 -0.533797 0.244136 0.286476 0.307262 0.286795 0.253851 0.233520 0.234473 0.257325 0.269317 0.236833 0.225589 0.223070 0.223028 0.223067 0.225552 0.220251 0.243934 0.222359 0.380360 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.277141 -0.065937 -0.262731 -0.101602 -0.162839 0.366266 0.099815 0.301667 0.461398 0.216822 -0.124586 -0.212068 0.157283 -0.102591 -0.105979 -0.192509 -0.127107 0.265692 -0.091377 -0.137182 -0.038281 -0.015960 -0.024266 -0.017915 -0.021834 0.060216 0.152746 0.00000 1.50583083e+00 -3.02380846e-01 2.06546304e-01 3.20747871e+02 -2.80318227e+01 2.67244523e+02 -5.21435908e+00 -9.67111120e+00 2.11791766e+02 -6.1688 -0.0005 0.0005 0.0006 5.3652 6.4286 15.3494 21.9021 34.3325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1055 21.8274 34.2899 42.9424 51.6129 57.1946 73.8432 99.7295 106.5907 108.2804 150.9800 164.6493 179.3662 211.0501 229.8959 238.0312 263.2039 272.2671 287.8577 303.4326 332.1619 353.9623 405.8240 423.9518 429.5831 455.0997 472.4629 491.5666 502.7435 534.2300 536.7658 548.2003 556.0178 573.0210 593.6331 602.9765 610.9633 618.0567 634.9065 643.0327 704.2042 716.7410 724.9925 733.4994 745.9398 758.9769 759.6403 772.9731 782.5580 806.7791 825.3654 832.1004 843.1450 856.1269 860.3633 862.3759 904.7613 931.2924 934.5946 944.1111 971.3196 978.2776 979.6950 989.8355 990.7604 993.6576 1006.6510 1026.3379 1041.8302 1044.0965 1081.1391 1094.4625 1096.8148 1112.2968 1140.7844 1146.8593 1147.2848 1170.2422 1171.8869 1179.0790 1189.4127 1198.2717 1220.9859 1226.6912 1247.4499 1263.0942 1267.0698 1286.1618 1295.5117 1314.0698 1329.0979 1337.6767 1380.8183 1391.0241 1392.7274 1428.7723 1432.1693 1439.9195 1444.3126 1463.1327 1466.5888 1468.6507 1474.3083 1482.2162 1484.6718 1558.8711 1588.5203 1592.9835 1594.6064 1605.2798 1611.6382 1627.4154 1637.0926 2959.7491 2985.5114 3048.3022 3116.1557 3122.1609 3124.4595 3126.2727 3134.6390 3135.5784 3138.7423 3144.2094 3153.7683 3160.2946 3165.9310 3167.2159 3171.7346 3231.6887 3531.6993 3610.2679 6.2586 4.3934 3.8860 6.0429 5.9922 5.7631 6.4217 3.5963 5.5205 5.1143 4.8820 3.3139 4.8175 4.6160 1.8210 2.7213 3.8312 4.7815 3.7424 3.9266 8.3821 6.2048 2.8286 3.0547 5.6019 3.9320 4.8941 3.9657 4.4195 1.7306 2.8113 2.0971 2.5042 5.6970 2.6064 2.4830 4.9262 6.1987 4.1079 4.6649 2.2405 2.5501 4.3245 3.2575 4.6681 1.4520 4.1638 2.8089 4.1954 2.0481 2.2288 1.5668 3.1120 1.3549 1.7227 3.0745 4.3723 1.6120 1.5121 1.3768 1.3347 1.3548 1.3528 7.8663 5.4920 1.3671 3.4691 2.4150 2.7790 2.1477 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