Gaussian 09 GINC-KIMIK2063 CBGUSER 000263429 EM64L-G09RevD.01 26-Feb-2018 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 395.1529609999998 0 1 AuxInfo=1/0/N:27,28,24,22,26,25,20,19,23,21,16,15,18,17,14,13,12,11,3,9,10,7,8,6,4,5,2,1/E:(1,2)(20,21)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1,24.1,28.4/rA:45P4OOOOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;;;s7s8;s9s10;s2;s3s13;s13;s14;s11s15;s12s16;s15;s16;s17;s19;s18;s20;s21s22;s23s24;s4;s5;s13;s14;s19;s20;s3;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19404.inp" -scrdir="/scratch/" chk=000263429.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 000263429 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 31 16 16 16 16 16 16 16 16 16 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 3 4 5 7 8 9 10 11 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 2 4 5 6 13 14 33 27 28 11 11 12 12 17 18 14 15 29 16 30 17 19 18 20 21 23 22 31 24 32 25 34 25 35 26 36 26 37 38 39 40 41 42 43 44 45 1.6572 1.6508 1.6332 1.4677 1.4557 1.4386 0.9871 1.4479 1.4515 1.2179 1.2227 1.2207 1.2248 1.4847 1.477 1.5564 1.512 1.126 1.5131 1.1212 1.4075 1.4037 1.4085 1.4048 1.406 1.4101 1.3965 1.099 1.3951 1.0985 1.3943 1.0965 1.3989 1.0922 1.3916 1.0968 1.4007 1.0924 1.0907 1.0905 1.0993 1.0996 1.0978 1.1001 1.0975 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 14 1 1 7 7 8 9 9 10 2 2 2 14 14 15 3 3 3 13 13 16 13 13 17 14 14 18 11 11 15 12 12 16 15 15 22 16 16 24 17 17 25 19 19 25 18 18 26 20 20 26 21 21 22 23 23 24 4 4 4 40 40 41 5 5 5 43 43 44 1 1 1 1 1 1 2 3 4 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 28 28 28 28 28 28 4 5 6 5 6 6 13 33 27 28 8 17 17 10 18 18 14 15 29 15 29 29 13 16 30 16 30 30 17 19 19 18 20 20 15 21 21 16 23 23 22 31 31 24 32 32 25 34 34 25 35 35 26 36 36 26 37 37 22 38 38 24 39 39 40 41 42 41 42 42 43 44 45 44 45 45 99.1688 100.1354 117.372 103.5448 117.2232 116.5053 115.4345 109.2827 114.5843 115.2433 124.4299 117.3594 118.1754 123.4593 117.5934 118.9439 100.7626 109.8961 108.6739 113.6301 109.5182 113.5288 107.6045 104.3744 108.2181 112.3515 109.9683 113.9114 123.3514 118.3102 118.3163 124.0814 117.4372 118.4736 122.9217 116.3017 120.7763 123.4603 116.1563 120.3826 121.0178 119.1076 119.8744 121.0674 118.7273 120.2051 119.9482 119.5257 120.5255 120.14 119.6847 120.1752 120.1986 119.3278 120.4733 120.0962 119.7876 120.116 119.7958 119.9361 120.2681 119.7814 120.0435 120.1749 102.9383 112.8448 108.9563 110.3409 110.2657 111.1945 102.1956 110.6078 111.2029 110.3481 110.369 111.7334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 5 6 2 4 6 1 1 1 33 33 33 1 1 1 1 1 1 7 7 8 8 9 9 10 10 2 2 2 15 15 15 29 29 29 2 2 14 14 29 29 3 3 13 13 30 30 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 11 11 15 15 12 12 16 16 15 15 31 31 16 16 32 32 17 17 34 34 19 19 35 35 18 18 36 36 20 20 37 37 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 4 4 4 5 5 5 13 13 13 14 14 14 27 27 27 28 28 28 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 13 13 13 27 27 27 28 28 28 14 15 29 13 16 30 40 41 42 43 44 45 15 21 15 21 16 23 16 23 3 16 30 3 16 30 3 16 30 17 19 17 19 17 19 18 20 18 20 18 20 11 21 11 21 22 31 22 31 12 23 12 23 24 32 24 32 25 34 25 34 26 36 26 36 25 35 25 35 26 37 26 37 22 38 22 38 21 38 21 38 24 39 24 39 23 39 23 39 109.5139 -144.8307 -17.741 -146.7359 110.4237 -19.3802 -55.5753 46.5216 176.7585 172.3202 -67.5009 57.2815 61.0862 -179.3636 -57.7051 158.4828 39.5488 -84.4726 -176.6083 65.918 -58.8463 -161.3683 18.8278 20.6933 -159.1106 -172.3947 7.2908 8.2551 -172.0595 -76.3293 169.3349 41.3334 166.2011 51.8653 -76.1362 38.0745 -76.2613 155.7373 133.2635 -44.998 -114.7052 67.0334 11.3278 -166.9336 134.8628 -44.0992 -108.8442 72.1937 17.0446 -161.9174 2.6295 -177.5751 -179.1092 0.6862 178.3042 -1.8583 -0.0462 179.7913 0.7792 -178.8935 179.7313 0.0586 179.0716 -1.0725 0.0496 179.9055 178.9779 -1.3051 -0.8305 178.8864 -179.8657 -0.0658 -0.1699 179.63 -0.4533 179.4059 179.7105 -0.4304 -0.0479 179.7943 -179.9017 -0.0595 0.3212 -179.6461 -179.3929 0.6398 0.3135 -179.7194 -179.545 0.4222 0.1713 -179.9577 -179.6262 0.2448 -0.0635 -179.9344 -179.9052 0.2239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 109449 LenC2= 18469 LenP2D= 56915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.54D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00341 0.00440 0.00511 0.00697 0.00828 0.00891 0.01012 0.01072 0.01186 0.01532 0.01561 0.01645 0.01741 0.01908 0.02050 0.02062 0.02073 0.02085 0.02102 0.02112 0.02120 0.02124 0.02132 0.02137 0.02148 0.02177 0.02824 0.03121 0.03372 0.05110 0.05583 0.06590 0.07739 0.08503 0.08947 0.09662 0.10062 0.10095 0.10216 0.10706 0.10737 0.12286 0.12801 0.15302 0.15824 0.15910 0.15931 0.15971 0.15976 0.15993 0.15998 0.16001 0.16003 0.16010 0.16019 0.16046 0.16078 0.16376 0.16498 0.18378 0.19629 0.20267 0.20545 0.21604 0.21987 0.22054 0.22360 0.22671 0.22689 0.23944 0.24442 0.24691 0.24734 0.24988 0.25113 0.25314 0.25884 0.26724 0.27446 0.28755 0.29682 0.31289 0.31648 0.32429 0.32994 0.33680 0.33719 0.33755 0.33846 0.33878 0.33904 0.33938 0.33969 0.34077 0.34319 0.34543 0.34567 0.34740 0.34756 0.35197 0.37426 0.37547 0.38218 0.38489 0.39232 0.39570 0.40315 0.40498 0.41328 0.41604 0.43028 0.44248 0.44411 0.44563 0.45191 0.45722 0.45809 0.46134 0.46545 0.48788 0.50335 0.64498 0.66008 0.89559 0.93873 0.94870 0.96009 1.13484 RFO step: Lambda=-3.19593449D-08. 1 2 3 0.00210774 0.00000140 0.00000000 0.00000070 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 3.27520 3.27320 3.24133 2.98836 2.84789 2.76634 1.87619 2.81126 2.80781 2.43678 2.44515 2.44044 2.44529 2.81048 2.80909 2.96116 2.87656 2.08022 2.88613 2.08420 2.69261 2.68111 2.68901 2.67489 2.67333 2.67622 2.66069 2.06555 2.66358 2.06461 2.65631 2.06527 2.67267 2.06811 2.65660 2.06572 2.67245 2.06893 2.06799 2.06825 2.07825 2.08584 2.08660 2.07805 2.08567 2.08625 1.74266 1.74883 2.05306 1.84655 2.03544 1.99718 2.06886 1.86009 2.05671 2.09864 2.15439 2.05831 2.07028 2.14634 2.05608 2.08039 1.75791 1.91864 1.89500 2.00940 1.90564 1.96399 1.88463 1.86969 1.92882 1.96481 1.88235 1.93336 2.18851 2.05765 2.03642 2.18460 2.05891 2.03859 2.13720 2.01513 2.13083 2.14633 2.00545 2.13107 2.12681 2.06549 2.09077 2.12549 2.05079 2.10690 2.08868 2.07033 2.12414 2.09714 2.08751 2.09853 2.08799 2.07387 2.12127 2.09885 2.08740 2.09686 2.08598 2.09261 2.10457 2.08403 2.09294 2.10621 1.82543 1.93387 1.92501 1.92912 1.92626 1.92230 1.81918 1.92923 1.93367 1.92832 1.92915 1.92224 1.74120 -2.65388 -0.47839 -2.75295 1.72128 -0.52161 -0.99641 0.80801 3.07334 2.82103 -1.33465 0.82068 0.88957 3.00996 -1.16545 2.82367 0.74474 -1.38842 -3.05510 1.15600 -0.97985 -2.77609 0.37335 0.38647 -2.74728 2.64663 -0.52233 -0.52380 2.59042 -1.03865 -3.09897 1.04604 -3.10101 1.12185 -1.01632 0.95368 -1.10664 3.03837 2.36262 -0.74024 -1.95061 1.22971 0.24820 -2.85467 2.67636 -0.51705 -1.53772 1.55205 0.57147 -2.62194 0.04410 -3.10585 -3.13580 -0.00256 3.13353 0.00851 0.02727 -3.09775 -0.10449 3.06641 3.08838 -0.02390 -3.09118 0.05533 0.00296 -3.13372 3.11255 -0.01958 -0.02123 3.12983 -3.08889 0.04218 0.02560 -3.12652 -0.02821 3.10830 3.09658 -0.05010 0.01618 -3.13880 -3.13049 -0.00229 0.02067 -3.11317 -3.13069 0.01866 0.00334 3.13713 -3.13314 0.00065 -0.00561 3.13079 -3.13638 0.00001 -0.01475 3.13208 3.14031 0.00395 0.00000 0.00005 0.00003 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00013 -0.00038 -0.00038 -0.00039 -0.00036 -0.00036 -0.00037 -0.00033 -0.00033 -0.00034 0.00027 0.00013 0.00021 0.00006 0.00024 0.00009 -0.00022 0.00003 -0.00021 0.00004 -0.00021 0.00005 -0.00008 -0.00016 0.00007 -0.00002 0.00007 0.00011 -0.00006 -0.00003 0.00008 0.00014 -0.00017 -0.00011 -0.00017 -0.00010 0.00006 0.00014 0.00002 -0.00006 0.00010 0.00002 0.00013 0.00004 0.00008 -0.00002 0.00005 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00006 -0.00008 -0.00011 -0.00002 -0.00002 0.00007 0.00003 -0.00006 0.00008 -0.00001 0.00001 -0.00009 0.00011 0.00001 -0.00006 0.00004 -0.00003 0.00006 -0.00003 0.00025 0.00011 -0.00001 0.00007 0.00009 0.00002 0.00006 0.00010 0.00003 0.00005 0.00001 0.00003 -0.00002 0.00001 -0.00006 0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00017 0.00010 0.00004 -0.00002 0.00000 0.00004 0.00005 -0.00007 -0.00016 -0.00011 -0.00004 -0.00001 0.00005 0.00000 -0.00003 0.00003 -0.00009 0.00016 -0.00006 -0.00010 0.00015 -0.00007 0.00002 -0.00003 -0.00003 0.00011 -0.00004 -0.00003 -0.00001 -0.00002 0.00004 0.00007 -0.00008 0.00002 0.00008 0.00000 -0.00007 0.00007 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00005 0.00001 -0.00006 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00005 -0.00003 -0.00007 -0.00002 0.00002 0.00005 0.00005 0.00032 0.00028 0.00043 -0.00070 -0.00075 -0.00078 -0.00002 -0.00017 -0.00016 0.00162 0.00153 0.00152 -0.00015 -0.00003 -0.00010 0.00010 0.00014 0.00008 0.00100 0.00103 0.00103 -0.00046 -0.00047 -0.00053 -0.00054 -0.00028 -0.00017 -0.00023 -0.00011 -0.00061 -0.00065 -0.00066 -0.00070 -0.00074 -0.00075 -0.00067 -0.00071 -0.00071 0.00072 0.00034 0.00066 0.00027 0.00073 0.00034 -0.00056 -0.00036 -0.00049 -0.00029 -0.00049 -0.00029 -0.00053 -0.00052 -0.00016 -0.00014 0.00040 0.00046 0.00005 0.00011 0.00039 0.00027 0.00020 0.00007 -0.00026 -0.00016 -0.00007 0.00003 0.00014 0.00008 0.00013 0.00007 -0.00012 -0.00013 0.00000 -0.00001 0.00007 0.00005 0.00001 -0.00002 0.00001 0.00002 -0.00010 -0.00009 -0.00001 0.00003 0.00005 0.00009 -0.00009 -0.00013 -0.00007 -0.00011 -0.00007 -0.00010 -0.00006 -0.00009 0.00007 0.00010 0.00006 0.00008 3.27517 3.27345 3.24144 2.98835 2.84795 2.76643 1.87621 2.81132 2.80791 2.43681 2.44520 2.44045 2.44532 2.81046 2.80910 2.96109 2.87658 2.08022 2.88615 2.08419 2.69265 2.68109 2.68903 2.67490 2.67335 2.67623 2.66070 2.06555 2.66357 2.06462 2.65630 2.06527 2.67267 2.06811 2.65658 2.06573 2.67247 2.06892 2.06798 2.06825 2.07825 2.08584 2.08660 2.07805 2.08566 2.08624 1.74249 1.74893 2.05310 1.84653 2.03544 1.99722 2.06892 1.86002 2.05656 2.09853 2.15435 2.05830 2.07033 2.14634 2.05605 2.08042 1.75782 1.91880 1.89494 2.00930 1.90579 1.96393 1.88465 1.86966 1.92879 1.96491 1.88230 1.93333 2.18850 2.05763 2.03646 2.18467 2.05883 2.03860 2.13727 2.01512 2.13076 2.14640 2.00544 2.13101 2.12681 2.06549 2.09077 2.12552 2.05078 2.10688 2.08872 2.07030 2.12412 2.09713 2.08750 2.09854 2.08804 2.07389 2.12121 2.09881 2.08743 2.09687 2.08598 2.09261 2.10457 2.08403 2.09291 2.10623 1.82542 1.93385 1.92503 1.92910 1.92624 1.92234 1.81915 1.92916 1.93365 1.92834 1.92920 1.92229 1.74152 -2.65360 -0.47796 -2.75365 1.72053 -0.52239 -0.99643 0.80784 3.07318 2.82265 -1.33311 0.82219 0.88942 3.00993 -1.16555 2.82378 0.74489 -1.38834 -3.05410 1.15704 -0.97881 -2.77655 0.37287 0.38594 -2.74782 2.64635 -0.52250 -0.52403 2.59031 -1.03926 -3.09962 1.04539 -3.10171 1.12111 -1.01707 0.95301 -1.10735 3.03766 2.36334 -0.73991 -1.94995 1.22998 0.24892 -2.85433 2.67580 -0.51741 -1.53821 1.55176 0.57098 -2.62223 0.04357 -3.10637 -3.13595 -0.00270 3.13392 0.00897 0.02731 -3.09764 -0.10410 3.06668 3.08858 -0.02383 -3.09144 0.05518 0.00288 -3.13369 3.11269 -0.01949 -0.02111 3.12990 -3.08901 0.04205 0.02560 -3.12652 -0.02814 3.10835 3.09658 -0.05011 0.01619 -3.13879 -3.13059 -0.00238 0.02067 -3.11313 -3.13064 0.01875 0.00325 3.13700 -3.13320 0.00054 -0.00568 3.13069 -3.13645 -0.00008 -0.01468 3.13218 3.14036 0.00404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.008909 0.002108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.032940e-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 1 1 1 1 2 3 3 4 5 7 8 9 10 11 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 2 4 5 6 13 14 33 27 28 11 11 12 12 17 18 14 15 29 16 30 17 19 18 20 21 23 22 31 24 32 25 34 25 35 26 36 26 37 38 39 40 41 42 43 44 45 1.7332 1.7321 1.7152 1.5814 1.507 1.4639 0.9928 1.4877 1.4858 1.2895 1.2939 1.2914 1.294 1.4872 1.4865 1.567 1.5222 1.1008 1.5273 1.1029 1.4249 1.4188 1.423 1.4155 1.4147 1.4162 1.408 1.093 1.4095 1.0925 1.4057 1.0929 1.4143 1.0944 1.4058 1.0931 1.4142 1.0948 1.0943 1.0945 1.0998 1.1038 1.1042 1.0997 1.1037 1.104 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 14 1 1 7 7 8 9 9 10 2 2 2 14 14 15 3 3 3 13 13 16 13 13 17 14 14 18 11 11 15 12 12 16 15 15 22 16 16 24 17 17 25 19 19 25 18 18 26 20 20 26 21 21 22 23 23 24 4 4 4 40 40 41 5 5 5 43 43 44 1 1 1 1 1 1 2 3 4 5 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 28 28 28 28 28 28 4 5 6 5 6 6 13 33 27 28 8 17 17 10 18 18 14 15 29 15 29 29 13 16 30 16 30 30 17 19 19 18 20 20 15 21 21 16 23 23 22 31 31 24 32 32 25 34 34 25 35 35 26 36 36 26 37 37 22 38 38 24 39 39 40 41 42 41 42 42 43 44 45 44 45 45 99.847 100.2005 117.6315 105.7993 116.6223 114.43 118.5372 106.5753 117.8411 120.2433 123.4374 117.9327 118.6182 122.9759 117.8046 119.1975 100.7209 109.9301 108.5757 115.1299 109.185 112.5285 107.9815 107.1251 110.5133 112.5752 107.8504 110.7736 125.3924 117.8949 116.6781 125.1685 117.9669 116.8023 122.4524 115.4583 122.0877 122.9758 114.9036 122.1013 121.8572 118.344 119.792 121.7815 117.5016 120.7163 119.6723 118.6212 121.7042 120.1571 119.6054 120.2369 119.633 118.8242 121.54 120.2551 119.5991 120.1413 119.5178 119.8978 120.5829 119.4059 119.9165 120.6769 104.5895 110.8024 110.2952 110.5305 110.3666 110.1394 104.2313 110.5366 110.791 110.4848 110.5321 110.1365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 2 5 6 2 4 6 1 1 1 33 33 33 1 1 1 1 1 1 7 7 8 8 9 9 10 10 2 2 2 15 15 15 29 29 29 2 2 14 14 29 29 3 3 13 13 30 30 13 13 19 19 13 13 17 17 14 14 20 20 14 14 18 18 11 11 15 15 12 12 16 16 15 15 31 31 16 16 32 32 17 17 34 34 19 19 35 35 18 18 36 36 20 20 37 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 4 4 4 5 5 5 13 13 13 14 14 14 27 27 27 28 28 28 17 17 17 17 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 395.1529609999998 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4.267172 3.726256 4.899023 4.326659 5.911697 4.214285 2.381467 2.393647 4.115411 4.391952 1.487243 3.900102 2.619115 3.696119 1.424867 3.786634 0.000000 6.235043 4.718662 3.733073 6.738642 7.321082 6.613672 5.269126 3.774809 2.380840 2.400164 4.169525 1.486506 3.468222 2.619332 3.463188 1.422960 3.838631 0.000000 3.788379 2.871360 4.522107 3.334568 5.107811 4.608102 4.784621 4.303761 3.802927 3.101609 3.813564 3.355892 2.520095 3.244307 1.418780 3.962426 2.420427 3.987089 0.000000 5.893699 4.566385 2.712014 6.968373 6.765712 5.930051 5.323404 3.169782 4.773975 4.327231 4.220819 3.812688 3.374545 2.522664 4.178866 1.415493 4.549073 2.417621 5.197982 0.000000 5.255732 4.850484 6.199326 4.890736 6.919514 5.250680 2.739748 3.601709 4.149845 4.886925 2.453968 4.343562 3.911571 4.899827 2.484571 4.906238 1.414667 4.617380 2.814216 5.752646 0.000000 4.881026 4.222914 5.890216 4.049420 6.250240 5.583292 4.982116 5.074855 3.805329 3.731965 4.287436 3.827420 3.836416 4.549233 2.470633 5.021726 2.802917 4.714673 1.407976 6.261639 2.436222 0.000000 7.467082 6.031018 4.851774 8.004754 8.608183 7.660428 5.535382 4.216227 2.760816 3.572731 4.644992 2.447093 4.683127 3.914013 4.591737 2.484399 4.610937 1.416195 5.198648 2.814694 5.227832 5.728221 0.000000 7.183422 5.908491 4.098791 8.202433 8.134807 7.079808 5.605641 3.693784 4.983970 5.070882 4.706020 4.282686 4.612833 3.839780 5.160233 2.468185 5.231163 2.800411 6.183540 1.409506 6.271209 7.068183 2.434864 0.000000 5.524356 5.054111 6.616690 4.779503 7.074025 5.863885 4.137898 4.796728 3.987663 4.596689 3.759664 4.302190 4.387638 5.245382 2.867588 5.428938 2.438436 5.000040 2.446113 6.505263 1.405659 1.414318 5.746145 7.111395 0.000000 7.885328 6.537823 4.998600 8.665531 8.968986 7.869346 5.702836 4.183808 4.154085 4.773393 4.899307 3.754202 5.157278 4.391873 5.334565 2.867690 5.256883 2.439403 6.185872 2.448540 6.033919 6.838290 1.405811 1.414202 6.774250 0.000000 2.760454 4.027430 6.703574 1.487653 3.671489 3.214899 6.117077 6.254330 8.111603 7.279105 5.683742 7.632325 4.794896 6.174811 4.493527 7.323237 4.933443 7.898587 4.359417 8.116651 5.243467 4.726012 9.079118 9.275969 5.158260 9.713499 0.000000 2.777950 3.139101 4.868234 3.175619 1.485829 4.138585 8.278932 7.153999 8.520442 6.719191 7.299871 7.529647 4.643094 5.142161 5.419430 6.661693 6.625191 7.630540 5.287036 7.356762 7.528655 6.381602 8.998159 8.759411 7.428608 9.501403 4.230206 0.000000 2.907545 2.130697 2.647951 4.042958 4.157132 2.827068 3.885419 2.144190 5.408977 4.659136 2.717539 4.530473 1.100805 2.191092 2.193838 2.842957 2.786022 3.889841 3.442723 3.179644 4.187103 4.646354 4.896967 4.352715 4.947995 5.091334 5.045206 5.066750 0.000000 4.278764 2.552071 2.119177 4.807512 4.967660 5.196697 6.091803 4.458437 4.004760 2.171562 4.817405 2.788240 2.175168 1.102911 2.826312 2.178037 4.080857 2.809902 2.945897 3.395953 5.083367 4.201318 4.205584 4.608989 5.129762 4.939175 6.212548 4.984120 3.081026 0.000000 3.643141 2.553828 4.226802 3.189360 4.654153 4.777187 5.755439 5.001895 4.237946 2.931200 4.705923 3.585461 2.677486 3.113617 2.163376 4.117647 3.411296 4.284523 1.093043 5.403374 3.906696 2.169432 5.617943 6.514307 3.434663 6.608237 4.430182 4.565490 3.731716 2.535139 0.000000 5.542332 4.357870 2.301053 6.829483 6.237912 5.495015 5.626243 3.358440 5.734851 5.023116 4.534878 4.697603 3.388875 2.664209 4.497977 2.150706 4.965594 3.402323 5.582574 1.092546 6.284646 6.769322 3.907192 2.180261 7.076056 3.442688 7.971327 6.914917 2.988388 3.652161 5.693815 0.000000 3.498859 2.188280 0.992836 4.751959 3.611948 4.240903 6.625163 4.694557 6.243409 4.559374 5.398060 5.021988 2.513430 1.989450 3.952735 3.258167 5.123016 4.526517 4.501446 3.653374 6.405602 5.907299 5.731095 5.053305 6.736342 5.948897 6.116037 3.913285 2.769831 2.397826 4.065326 3.159376 0.000000 6.064613 5.789339 7.027695 5.745878 7.764319 5.827005 2.368056 3.849584 4.760993 5.807540 2.605945 5.110196 4.779457 5.772288 3.457934 5.604084 2.162614 5.254565 3.906551 6.279883 1.092894 3.439956 5.624434 6.613449 2.187460 6.306610 5.909031 8.476222 4.871207 6.054128 4.998875 6.829357 7.284245 0.000000 5.503830 4.856233 6.555244 4.450353 6.702809 6.380910 6.050384 6.147801 4.200861 3.991894 5.381545 4.305620 4.688570 5.250660 3.453396 5.793697 3.897152 5.408241 2.168540 7.107838 3.430473 1.094396 6.434075 7.927400 2.181030 7.634681 5.092466 6.611845 5.585199 4.707222 2.492172 7.627375 6.511221 4.353045 0.000000 8.235132 6.807875 5.824610 8.596367 9.431125 8.472642 5.975647 4.998432 2.412642 3.802555 5.214097 2.599140 5.483039 4.782735 5.147314 3.459124 5.053305 2.166399 5.562656 3.907352 5.395408 5.848662 1.093133 3.438149 5.773764 2.186084 9.623464 9.755033 5.784486 4.908494 6.029263 4.999717 6.667683 5.715242 6.454738 0.000000 7.791670 6.633807 4.699169 8.942768 8.670538 7.534262 6.093986 4.201867 6.052631 6.144204 5.316968 5.377245 5.393249 4.692481 6.047473 3.451406 6.046221 3.895174 7.154593 2.170204 7.116757 8.065064 3.429304 1.094829 8.052616 2.180261 9.971721 9.382464 4.962977 5.536309 7.486248 2.508365 5.625651 7.371974 8.956469 4.350927 0.000000 6.496851 6.108739 7.690803 5.593806 8.029739 6.812967 4.781183 5.733707 4.493033 5.364699 4.622784 5.041940 5.481751 6.301706 3.961822 6.413913 3.431078 5.846621 3.440556 7.486087 2.169548 2.184669 6.461687 7.994303 1.094331 7.530886 5.791649 8.335630 6.027571 6.131573 4.342261 8.106644 7.814272 2.525617 2.522210 6.332997 8.934549 0.000000 8.918568 7.611862 6.054115 9.688192 10.028840 8.820567 6.254807 4.955280 4.804511 5.699336 5.620855 4.616246 6.209014 5.486007 6.309819 3.962159 6.085448 3.432648 7.155582 3.443502 6.740571 7.701025 2.170000 2.185679 7.514896 1.094470 10.687130 10.589136 6.087883 6.019288 7.628399 4.353267 7.013202 6.876254 8.487851 2.523533 2.522356 8.183694 0.000000 3.633013 4.610521 7.297755 2.060779 4.581226 4.177651 6.338759 6.701114 7.957717 7.261730 5.969641 7.622541 5.263306 6.594221 4.673719 7.676955 5.034812 8.071469 4.270070 8.593144 5.060000 4.319566 9.234196 9.702180 4.728923 9.993376 1.099761 4.912286 5.649823 6.504013 4.391929 8.571893 6.769072 5.716584 4.521216 9.665317 10.470061 5.200499 10.945658 0.000000 2.883579 4.235121 6.776422 2.144242 4.043319 2.763263 5.373067 5.713509 8.169451 7.554104 5.100682 7.732204 4.743840 6.243764 4.418447 7.252050 4.583913 7.847191 4.583918 7.911231 4.916678 4.938347 8.925166 8.989704 5.097564 9.453362 1.103781 4.901061 4.777695 6.456835 4.868578 7.749983 6.275836 5.429821 5.486452 9.492272 9.617355 5.739127 10.378859 1.810869 0.000000 3.165930 4.614803 7.251713 2.138187 3.575187 3.625783 7.087925 7.137027 9.110347 8.125595 6.660005 8.565949 5.582230 6.898332 5.469309 8.139689 5.983139 8.808788 5.324287 8.884217 6.344444 5.745539 10.025087 10.096176 6.244767 10.619235 1.104180 4.053679 5.788394 6.923304 5.250938 8.638660 6.555127 6.997380 6.026580 10.610526 10.749966 6.854401 11.612142 1.809399 1.810196 0.000000 3.652914 4.117001 5.529620 4.144531 2.054331 4.821724 9.210618 8.027058 9.547672 7.680999 8.248794 8.516358 5.598044 6.009102 6.470755 7.516860 7.658685 8.556239 6.382627 8.106015 8.594448 7.479321 9.908968 9.513080 8.521218 10.338643 5.022721 1.099656 5.924008 5.885217 5.646340 7.563686 4.541024 9.522680 7.687903 10.702609 10.064661 9.423886 11.421697 5.749717 5.671257 4.649056 0.000000 3.085499 2.799660 4.128572 3.571865 2.139250 4.523822 8.232624 6.912527 7.837510 5.897352 7.145662 6.782230 4.237603 4.431926 5.104112 5.953728 6.423332 6.900219 4.928432 6.704277 7.373196 6.107947 8.280551 8.108102 7.242057 8.813794 4.852351 1.103691 4.793804 4.155550 4.092174 6.317314 3.200896 8.371399 6.320525 9.030155 8.769874 8.181158 9.906582 5.438537 5.501954 4.873299 1.810208 0.000000 3.012187 3.509530 5.594235 2.765207 2.142667 4.441719 8.384290 7.510807 8.537308 6.814138 7.470473 7.660369 4.986687 5.616559 5.469587 7.124918 6.636590 7.945405 5.105363 7.958715 7.359178 6.015375 9.333765 9.340359 7.093471 9.962362 3.684404 1.103999 5.520486 5.334967 4.377277 7.629086 4.698929 8.315541 6.113493 10.002842 10.037144 7.909786 11.049228 4.200486 4.539247 3.453727 1.810979 1.809940 0.000000 0.2455338 0.1329263 0.1210982 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= 307 308 309 309 310 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 109449 LenC2= 18284 LenP2D= 55998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.71D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 309 309 311 312 312 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1744.75598819878 -1744.93316010597 -0.177171907191 -1742.86156145690 2.071598649067 -1743.09876499346 -0.237203536552 -1742.83979282332 0.258972170141 -1745.56071264896 -2.720919825643 -1745.49778658299 0.062926065969 -1745.56556790894 -0.067781325954 -1745.62483768582 -0.059269776881 -1745.62749046068 -0.002652774857 -1745.62806859092 -0.000578130239 -1745.62823390858 -0.000165317660 -1745.62826176851 -0.000027859933 -1745.62825666391 0.000005104605 -1745.62826048311 -0.000003819199 -1745.62825811392 0.000002369183 -1745.62826132852 -0.000003214594 -1745.62826338055 -0.000002052031 -1745.62826342554 -0.000000044992 -1745.62826342779 -0.000000002252 -1745.62826342836 -0.000000000571 -1745.62826342850 -0.000000000138 -1745.62826342865 -0.000000000149 -1745.62826343 23 1.740805311772e+03 -1.036745752038e+04 3.747332152260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 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. 2.50102182e-01 -1.50186455e-01 1.40323904e+00 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 15 8 8 8 8 8 8 8 8 8 7 7 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 -0.016774619 -0.068455757 0.037750760 -0.017993176 -0.019532200 -0.000193349 -0.000397147 -0.013722458 -0.021351754 -0.000455425 -0.000564919 0.024908909 0.018543243 -0.017333944 -0.018295810 0.022136313 0.107435090 -0.069136295 0.026424950 0.091529305 -0.014378241 -0.030595671 -0.056250657 -0.067100258 -0.071924480 0.007199273 0.061606502 0.078239958 -0.041869386 0.020776843 0.004582571 -0.024207140 0.067886681 -0.010632625 0.027309464 -0.061127410 -0.015930546 0.001927995 -0.006373038 0.000972973 -0.006069674 0.001324645 -0.000756512 -0.001859378 -0.013567442 0.007580112 -0.006529803 0.010032698 0.001200444 0.002672633 0.011368547 -0.007294325 0.009114505 -0.010742377 0.000969504 -0.012368938 0.006852412 0.007577431 -0.000622679 -0.010856328 0.000126237 0.013276747 -0.006715629 0.000277577 -0.005752341 0.010189914 -0.007799337 -0.000806425 0.014168757 -0.001347089 0.003968362 -0.010371339 0.000240169 0.008299128 0.006678847 -0.008523328 0.005240527 -0.001445365 0.009428935 0.006020159 0.022963061 0.011265924 -0.024263705 -0.005321573 -0.005342322 -0.004510181 0.015969933 0.001200337 0.015610862 -0.007062964 0.002826616 0.005703167 -0.001729105 -0.004488197 -0.001704541 0.003908071 0.002781672 -0.001315797 0.000572879 -0.000044105 -0.002440354 -0.001019209 -0.000165094 -0.000765969 0.001671251 0.002453926 -0.001076598 -0.001220593 0.000062492 0.000774332 -0.001457226 -0.000155286 0.002250828 0.001580534 -0.002434035 0.001464383 0.000383333 0.004546459 0.004491840 0.001460814 -0.000171776 0.001302900 -0.002173651 0.005613972 0.002936595 -0.000160134 -0.001593235 -0.004882033 0.004187469 -0.003257917 -0.001440152 0.002375674 -0.000975567 -0.000183064 0.003180553 0.107435090 0.023714189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1745.69209668612 -1745.69209363537 0.000003050758 -1745.69218303026 -0.000089394896 -1745.69213728689 0.000045743369 -1745.69218828377 -0.000050996880 -1745.69218649828 0.000001785493 -1745.69218946685 -0.000002968571 -1745.69218987173 -0.000000404874 -1745.69218989544 -0.000000023711 -1745.69218990234 -0.000000006908 -1745.69218990271 -0.000000000370 -1745.69218990265 0.000000000062 -1745.69218990265 -0.000000000002 -1745.69218990 13 1.738339154672e+03 -1.021498198834e+04 3.673008825915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.062256 -0.056629 -0.052461 -0.004649 0.002008 0.026046 0.044989 0.046935 0.051105 0.058365 0.060411 0.072274 0.082015 0.087958 0.094965 0.103066 0.104517 0.109472 0.116155 0.119076 0.123287 0.128552 0.130345 0.133425 0.137297 0.139719 0.143991 0.151600 0.158486 0.160429 0.163676 0.169779 0.173257 0.182397 0.186729 0.193064 0.197299 0.200862 0.201616 0.219239 0.220140 0.223621 0.231922 0.235322 0.239228 0.243261 0.249910 0.258215 0.259631 0.263305 0.273888 0.278632 0.282846 0.290308 0.302512 0.305349 0.310190 0.314177 0.322788 0.329312 0.336322 0.340743 0.342089 0.349379 0.350435 0.354254 0.359503 0.364083 0.368920 0.373465 0.383914 0.384488 0.389371 0.393419 0.405626 0.407860 0.412393 0.425348 0.444568 0.450039 0.453220 0.462611 0.472601 0.477783 0.485546 0.494549 0.497762 0.514053 0.520267 0.532865 0.539474 0.550936 0.556064 0.566203 0.573709 0.581614 0.590871 0.593326 0.596569 0.599434 0.616619 0.630147 0.633654 0.638375 0.646851 0.656666 0.661041 0.669832 0.677204 0.685887 0.691151 0.703576 0.717713 0.721116 0.735402 0.738593 0.755280 0.759177 0.770697 0.783787 0.793900 0.804806 0.815817 0.819669 0.821340 0.832061 0.838642 0.855891 0.862359 0.870058 0.879756 0.891701 0.901113 0.908355 0.914953 0.929927 0.943904 0.944533 0.945439 0.954004 0.977924 0.983792 0.988716 1.002446 1.006513 1.024067 1.035024 1.041933 1.064054 1.070428 1.078815 1.105193 1.109736 1.126818 1.132094 1.143859 1.157348 1.206304 1.209496 1.217313 1.226576 1.251594 1.291882 1.323240 1.350272 1.361791 1.384587 1.428330 1.465447 1.473198 1.526043 1.556933 1.577294 1.597465 1.614987 1.720113 1.742738 1.786125 1.808609 4.629190 4.690901 4.704451 6.202388 22.260452 22.319164 22.467748 22.489772 22.512253 22.519648 22.554619 22.561307 22.596676 22.625963 22.643943 22.654515 22.680792 22.693476 22.752333 22.758426 31.342457 31.346267 41.416017 41.439994 41.454726 41.460333 41.472931 41.529811 41.539902 41.549190 41.555034 166.556522 106.133415 29.117473 29.117940 29.117642 29.116646 29.116582 29.116263 29.116723 29.117614 29.118573 22.046895 22.046763 15.957959 15.953758 15.953659 15.958000 15.959078 15.959405 15.954017 15.954111 15.953624 15.955239 15.955311 15.953860 15.953740 15.955317 15.955514 15.953764 15.609519 14.675256 14.676187 14.675133 2.494692 2.496740 2.452043 2.518463 2.807323 2.814960 2.687674 2.655691 2.859974 1.601930 1.610309 1.690166 1.808898 1.843995 1.675085 1.785874 1.800563 1.961978 1.678514 1.935239 1.650474 1.645826 1.610084 1.853429 2.012059 1.745420 1.891959 1.993334 1.712088 1.760296 1.821795 1.697429 1.674053 1.622778 2.067500 1.984664 1.790862 1.683092 1.614702 1.570999 1.331614 1.411004 1.380043 1.312959 1.367248 1.386553 1.715098 1.478360 1.893298 1.113409 1.517554 1.565891 1.485666 1.336144 1.718859 1.469074 2.170339 2.082631 2.069088 2.124998 2.112563 2.319885 2.415063 1.577932 2.241426 2.186541 2.253316 1.971941 2.257817 2.069873 1.572708 1.706453 2.153260 2.439324 2.173710 2.512757 2.528344 2.813843 2.006771 1.588632 1.798936 1.757756 2.655577 2.619392 2.323145 2.352068 2.711529 2.110407 2.343896 2.100180 1.848835 1.918640 1.838087 1.887422 1.760476 1.910393 1.662887 1.313469 1.415935 1.276934 1.821702 1.535776 1.477945 1.662146 1.844256 1.197123 1.214214 1.281197 1.512505 1.416409 1.386636 1.868156 2.157933 2.483698 2.312023 2.285612 1.711523 1.710843 2.119995 2.012237 1.357847 1.464647 1.590193 1.510953 1.565450 1.465371 1.550486 1.590616 1.503782 1.618013 2.025275 1.664463 1.644517 1.626248 1.932520 1.744641 2.114416 1.803724 1.917533 1.977753 1.957851 1.847796 2.038584 1.977152 1.707684 1.982673 1.977815 1.883980 1.881666 1.955919 1.714781 1.708726 1.864264 2.192515 1.894285 1.793546 2.161976 2.119934 2.180893 2.086958 2.106329 2.120528 2.361146 2.146974 2.431440 2.311712 2.044313 2.169009 2.326881 2.261367 2.346191 2.385637 2.440522 2.447120 2.292427 3.206838 2.034667 3.141330 2.328129 2.211681 2.385990 2.344182 2.024723 2.241899 2.341876 2.543105 2.591295 2.495810 2.557452 2.614982 2.566760 2.555556 2.384962 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74228 1.22727 0.95456 1.02631 1.05497 0.20992 1.82819 1.83042 1.82932 0.16593 0.16471 0.16538 0.53611 0.57067 0.55424 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0.80945 0.90972 0.15331 0.20038 -0.03532 1.17439 0.81440 0.75076 0.67930 0.78438 0.85797 0.97880 0.09829 0.14309 0.20345 1.17439 0.81435 0.75130 0.67853 0.98168 0.77400 0.86524 0.19806 0.10240 0.14093 0.50509 0.14984 0.50975 0.18587 0.51180 0.21615 0.50849 0.20288 0.47786 0.15644 0.50667 0.21128 0.51402 0.24282 0.50803 0.21532 0.51426 0.24686 0.51366 0.24224 0.51397 0.24412 0.51119 0.24370 0.50826 0.23297 0.51254 0.25252 0.51050 0.24181 0.51146 0.24879 0.51052 0.24814 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 P O O O O O O O O O N N 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 1.426716 -0.588028 -0.456934 -0.507580 -0.493341 -0.591577 -0.192790 -0.202167 -0.194740 -0.216396 0.014721 0.003300 -0.270866 -0.259724 0.370795 0.408252 0.184385 0.171057 -0.284316 -0.325009 -0.358990 -0.231651 -0.358965 -0.223293 -0.211603 -0.215709 -0.484835 -0.480876 0.345071 0.304379 0.272052 0.288624 0.365700 0.282046 0.243159 0.276643 0.238873 0.244100 0.241914 0.245111 0.258772 0.234937 0.247688 0.239752 0.241342 0.00000 6.63440780e-01 -6.66147244e-01 1.53369972e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6863 -1.6932 3.8983 4.5724 -147.9499 -167.2465 -172.1235 -14.5489 28.1849 9.0732 14.4901 -4.8065 -9.6835 -14.5489 28.1849 9.0732 -77.6327 -112.3753 5.1570 17.7339 -7.6850 15.5489 -40.5266 4.8988 43.3212 14.8936 -6368.9840 -2960.8675 -2406.0833 330.4578 255.4579 308.8165 -99.8040 50.4794 -168.2711 -1569.2753 -1701.1641 -950.9122 -153.4984 -42.6398 191.7214 0 -1745.6921899 4.973E-9 1.225E-5 10.7729999,-3.5735265,-7.1994735,-10.8167384,20.9547464,6.7456932 C01 [X(C16H17N2O9P1)] 0.6634408 -0.6661472 1.5336997 @ -0.000009196 0.000032133 -0.000070178 0.000006398 -0.000006151 0.000005062 -0.000022318 -0.000010063 -0.000018124 -0.000012320 -0.000001279 0.000055847 0.000006743 -0.000006924 -0.000034386 -0.000010168 -0.000026987 0.000021931 0.000005769 0.000014450 0.000000875 -0.000007023 -0.000013597 -0.000018288 0.000005599 0.000009799 0.000003506 -0.000000440 -0.000001092 0.000022353 0.000003125 -0.000001615 0.000009877 -0.000013950 -0.000000835 0.000006002 -0.000023469 -0.000004262 0.000005661 0.000011211 0.000012190 0.000015514 0.000005512 -0.000003178 0.000002540 0.000000429 0.000004446 0.000002098 0.000002717 0.000009199 -0.000008704 0.000001615 0.000006709 0.000001872 0.000001522 -0.000005313 -0.000006597 -0.000001869 0.000005127 0.000003347 0.000001936 -0.000008799 0.000000646 0.000002512 0.000009819 0.000002324 0.000004887 -0.000002186 0.000000557 -0.000001124 0.000000130 0.000003180 0.000008468 0.000002627 -0.000002303 -0.000001239 0.000006126 0.000008088 0.000020167 0.000000272 -0.000015999 -0.000006131 -0.000030727 0.000032511 0.000007101 0.000003864 -0.000005518 -0.000001258 0.000000868 -0.000004164 0.000005863 0.000002469 -0.000001562 -0.000003321 -0.000002437 0.000003299 0.000005201 0.000002195 0.000006186 0.000004660 0.000001731 -0.000003421 0.000007335 0.000001125 -0.000001870 -0.000001099 0.000006425 0.000004720 -0.000003831 0.000001330 0.000005302 0.000004688 0.000001584 -0.000003685 -0.000001762 0.000001397 0.000007873 0.000002496 -0.000004379 -0.000006513 0.000001807 -0.000002582 -0.000004107 0.000000048 -0.000003435 -0.000005566 -0.000001063 -0.000001039 -0.000005093 -0.000000761 0.000000767 -0.000008168 -0.000005470 0.000000098 -0.000006924 395.1529609999998 AuxInfo=1/0/N:27,28,24,22,26,25,20,19,23,21,16,15,18,17,14,13,12,11,3,9,10,7,8,6,4,5,2,1/E:(1,2)(20,21)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1,24.1,28.4/rA:45P4OOOOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;;;s7s8;s9s10;s2;s3s13;s13;s14;s11s15;s12s16;s15;s16;s17;s19;s18;s20;s21s22;s23s24;s4;s5;s13;s14;s19;s20;s3;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000263429 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H17N2O9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.1529609999998 0 1 AuxInfo=1/0/N:27,28,24,22,26,25,20,19,23,21,16,15,18,17,14,13,12,11,3,9,10,7,8,6,4,5,2,1/E:(1,2)(20,21)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1,24.1,28.4/rA:45P4OOOOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;;;s7s8;s9s10;s2;s3s13;s13;s14;s11s15;s12s16;s15;s16;s17;s19;s18;s20;s21s22;s23s24;s4;s5;s13;s14;s19;s20;s3;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2663.inp" -scrdir="/scratch/" chk=000263429-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 000263429 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 31 16 16 16 16 16 16 16 16 16 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 2 2 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 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| 0.000247 0.000065 0.124144 0.025723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.564131e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3057.9417776387 322 752 322 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.1529609999998 AuxInfo=1/0/N:27,28,24,22,26,25,20,19,23,21,16,15,18,17,14,13,12,11,3,9,10,7,8,6,4,5,2,1/E:(1,2)(20,21)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1,24.1,28.4/rA:45P4OOOOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;;;s7s8;s9s10;s2;s3s13;s13;s14;s11s15;s12s16;s15;s16;s17;s19;s18;s20;s21s22;s23s24;s4;s5;s13;s14;s19;s20;s3;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.733163 0.000000 4.154381 2.706583 0.000000 1.732103 2.651573 5.356881 0.000000 1.715239 2.645529 4.517174 2.749551 0.000000 1.581372 2.836696 4.716423 2.820591 2.772436 0.000000 5.596566 5.485231 6.321370 5.918265 7.247835 4.840640 0.000000 4.733549 4.164258 4.248675 5.574519 6.166855 4.174942 2.275031 0.000000 7.178996 5.793989 5.662466 7.106280 8.403848 7.723547 5.795930 5.160570 0.000000 5.966669 4.368105 4.137764 6.010003 6.849636 6.859509 6.510102 5.323700 2.271848 0.000000 4.737773 4.356338 5.068931 5.194366 6.352333 4.213779 1.289489 1.293918 4.949503 5.373400 0.000000 6.341405 4.816365 4.424860 6.475912 7.433676 6.967255 5.750295 4.658511 1.291423 1.293992 4.695238 0.000000 2.787582 1.507037 2.452480 3.604222 4.018928 3.252135 4.341095 2.819277 4.732714 3.732821 3.105062 3.801703 0.000000 4.004616 2.367525 1.463884 4.845187 4.816304 4.626393 5.412334 3.555528 4.302847 2.926477 4.123132 3.114455 1.566978 0.000000 3.389893 2.480370 3.844030 3.515699 4.886958 3.806868 3.668538 2.907199 3.962877 3.492593 2.552719 3.386147 1.522210 2.607385 0.000000 5.294450 3.778436 2.406699 6.102856 6.248378 5.627675 5.152539 3.220624 3.650866 2.954781 3.929894 2.556775 2.573999 1.527275 3.168520 0.000000 4.267172 3.726257 4.899023 4.326659 5.911697 4.214284 2.381466 2.393647 4.115411 4.391952 1.487243 3.900102 2.619115 3.696119 1.424868 3.786634 0.000000 6.235043 4.718663 3.733073 6.738643 7.321082 6.613672 5.269127 3.774809 2.380841 2.400164 4.169525 1.486506 3.468223 2.619332 3.463187 1.422960 3.838631 0.000000 3.788380 2.871361 4.522107 3.334568 5.107811 4.608102 4.784621 4.303761 3.802926 3.101609 3.813564 3.355892 2.520095 3.244307 1.418780 3.962426 2.420427 3.987089 0.000000 5.893699 4.566385 2.712014 6.968373 6.765712 5.930051 5.323404 3.169782 4.773975 4.327231 4.220819 3.812688 3.374545 2.522664 4.178865 1.415493 4.549073 2.417621 5.197982 0.000000 5.255732 4.850484 6.199326 4.890735 6.919514 5.250679 2.739748 3.601709 4.149845 4.886925 2.453968 4.343562 3.911571 4.899827 2.484571 4.906238 1.414667 4.617380 2.814216 5.752646 0.000000 4.881026 4.222914 5.890216 4.049420 6.250240 5.583292 4.982117 5.074856 3.805329 3.731964 4.287436 3.827420 3.836416 4.549234 2.470633 5.021726 2.802918 4.714674 1.407976 6.261639 2.436222 0.000000 7.467081 6.031018 4.851775 8.004754 8.608183 7.660428 5.535382 4.216227 2.760816 3.572732 4.644991 2.447092 4.683127 3.914013 4.591737 2.484400 4.610937 1.416195 5.198647 2.814694 5.227831 5.728220 0.000000 7.183422 5.908492 4.098792 8.202434 8.134807 7.079808 5.605641 3.693784 4.983970 5.070882 4.706020 4.282686 4.612834 3.839781 5.160233 2.468185 5.231163 2.800411 6.183540 1.409506 6.271209 7.068184 2.434864 0.000000 5.524356 5.054111 6.616691 4.779503 7.074025 5.863884 4.137898 4.796728 3.987663 4.596688 3.759665 4.302191 4.387638 5.245382 2.867589 5.428938 2.438437 5.000041 2.446112 6.505263 1.405660 1.414318 5.746145 7.111395 0.000000 7.885328 6.537823 4.998601 8.665531 8.968986 7.869346 5.702836 4.183808 4.154085 4.773394 4.899307 3.754202 5.157279 4.391873 5.334565 2.867691 5.256883 2.439403 6.185872 2.448540 6.033919 6.838290 1.405812 1.414201 6.774251 0.000000 2.760454 4.027430 6.703574 1.487653 3.671488 3.214898 6.117077 6.254330 8.111603 7.279104 5.683742 7.632325 4.794896 6.174811 4.493527 7.323236 4.933443 7.898587 4.359418 8.116651 5.243467 4.726012 9.079117 9.275969 5.158260 9.713499 0.000000 2.777950 3.139101 4.868234 3.175619 1.485829 4.138585 8.278931 7.153999 8.520442 6.719191 7.299871 7.529647 4.643094 5.142162 5.419430 6.661693 6.625191 7.630541 5.287037 7.356762 7.528655 6.381603 8.998159 8.759411 7.428609 9.501403 4.230206 0.000000 2.907545 2.130698 2.647951 4.042959 4.157132 2.827068 3.885419 2.144190 5.408977 4.659136 2.717538 4.530473 1.100804 2.191092 2.193838 2.842956 2.786022 3.889841 3.442724 3.179643 4.187103 4.646355 4.896967 4.352715 4.947995 5.091334 5.045207 5.066750 0.000000 4.278763 2.552071 2.119177 4.807512 4.967659 5.196697 6.091803 4.458437 4.004760 2.171562 4.817405 2.788240 2.175168 1.102910 2.826312 2.178037 4.080857 2.809902 2.945898 3.395953 5.083367 4.201318 4.205585 4.608990 5.129762 4.939175 6.212547 4.984120 3.081026 0.000000 3.643141 2.553828 4.226803 3.189360 4.654152 4.777186 5.755439 5.001896 4.237946 2.931199 4.705923 3.585461 2.677486 3.113617 2.163377 4.117647 3.411296 4.284524 1.093044 5.403374 3.906697 2.169432 5.617943 6.514308 3.434664 6.608238 4.430182 4.565490 3.731716 2.535139 0.000000 5.542332 4.357870 2.301053 6.829484 6.237912 5.495014 5.626243 3.358440 5.734852 5.023116 4.534878 4.697603 3.388875 2.664210 4.497976 2.150707 4.965595 3.402323 5.582575 1.092546 6.284646 6.769323 3.907193 2.180261 7.076057 3.442688 7.971326 6.914917 2.988388 3.652162 5.693815 0.000000 3.498859 2.188280 0.992836 4.751960 3.611948 4.240903 6.625163 4.694557 6.243409 4.559374 5.398059 5.021988 2.513431 1.989450 3.952734 3.258167 5.123016 4.526518 4.501447 3.653374 6.405602 5.907300 5.731095 5.053305 6.736342 5.948897 6.116037 3.913285 2.769831 2.397826 4.065326 3.159376 0.000000 6.064613 5.789340 7.027696 5.745878 7.764319 5.827005 2.368057 3.849585 4.760992 5.807540 2.605946 5.110196 4.779457 5.772288 3.457935 5.604085 2.162614 5.254566 3.906551 6.279883 1.092894 3.439955 5.624434 6.613449 2.187460 6.306610 5.909031 8.476222 4.871207 6.054128 4.998875 6.829357 7.284245 0.000000 5.503831 4.856233 6.555245 4.450354 6.702809 6.380910 6.050384 6.147801 4.200860 3.991894 5.381546 4.305620 4.688570 5.250660 3.453396 5.793697 3.897152 5.408242 2.168540 7.107838 3.430473 1.094396 6.434075 7.927400 2.181030 7.634681 5.092466 6.611845 5.585199 4.707222 2.492173 7.627376 6.511222 4.353044 0.000000 8.235132 6.807876 5.824611 8.596368 9.431125 8.472642 5.975647 4.998432 2.412643 3.802556 5.214097 2.599140 5.483040 4.782735 5.147314 3.459124 5.053306 2.166399 5.562656 3.907353 5.395408 5.848663 1.093133 3.438148 5.773764 2.186084 9.623464 9.755033 5.784486 4.908494 6.029264 4.999718 6.667683 5.715242 6.454738 0.000000 7.791669 6.633807 4.699169 8.942768 8.670538 7.534261 6.093986 4.201867 6.052632 6.144204 5.316968 5.377245 5.393249 4.692481 6.047473 3.451406 6.046221 3.895174 7.154593 2.170204 7.116757 8.065064 3.429304 1.094829 8.052616 2.180261 9.971720 9.382464 4.962977 5.536309 7.486248 2.508365 5.625651 7.371974 8.956469 4.350927 0.000000 6.496851 6.108740 7.690803 5.593806 8.029739 6.812966 4.781184 5.733708 4.493033 5.364698 4.622785 5.041940 5.481751 6.301706 3.961822 6.413913 3.431078 5.846622 3.440555 7.486088 2.169549 2.184669 6.461687 7.994303 1.094331 7.530887 5.791648 8.335630 6.027571 6.131573 4.342261 8.106644 7.814272 2.525617 2.522209 6.332997 8.934550 0.000000 8.918568 7.611863 6.054116 9.688192 10.028840 8.820567 6.254807 4.955280 4.804511 5.699337 5.620855 4.616245 6.209014 5.486008 6.309819 3.962159 6.085448 3.432648 7.155581 3.443503 6.740571 7.701025 2.170001 2.185679 7.514896 1.094470 10.687130 10.589137 6.087882 6.019289 7.628399 4.353267 7.013202 6.876254 8.487851 2.523532 2.522357 8.183694 0.000000 3.633014 4.610522 7.297756 2.060779 4.581226 4.177652 6.338759 6.701115 7.957717 7.261730 5.969641 7.622542 5.263306 6.594222 4.673720 7.676955 5.034812 8.071470 4.270070 8.593144 5.060000 4.319566 9.234196 9.702181 4.728923 9.993376 1.099762 4.912287 5.649824 6.504014 4.391930 8.571894 6.769073 5.716584 4.521216 9.665318 10.470062 5.200498 10.945658 0.000000 2.883579 4.235121 6.776422 2.144242 4.043319 2.763262 5.373067 5.713509 8.169450 7.554103 5.100681 7.732204 4.743839 6.243764 4.418447 7.252050 4.583912 7.847191 4.583918 7.911231 4.916677 4.938346 8.925165 8.989704 5.097564 9.453362 1.103781 4.901061 4.777696 6.456835 4.868578 7.749983 6.275837 5.429821 5.486452 9.492272 9.617354 5.739126 10.378859 1.810869 0.000000 3.165930 4.614803 7.251714 2.138187 3.575187 3.625783 7.087925 7.137027 9.110347 8.125595 6.660005 8.565949 5.582230 6.898332 5.469310 8.139689 5.983139 8.808788 5.324288 8.884217 6.344444 5.745539 10.025087 10.096176 6.244767 10.619236 1.104181 4.053679 5.788394 6.923304 5.250938 8.638660 6.555127 6.997380 6.026580 10.610527 10.749966 6.854401 11.612142 1.809400 1.810197 0.000000 3.652914 4.117000 5.529621 4.144532 2.054332 4.821725 9.210618 8.027059 9.547672 7.680999 8.248794 8.516358 5.598045 6.009103 6.470755 7.516860 7.658685 8.556240 6.382628 8.106015 8.594448 7.479321 9.908968 9.513081 8.521218 10.338644 5.022720 1.099656 5.924009 5.885217 5.646341 7.563687 4.541025 9.522681 7.687904 10.702609 10.064662 9.423886 11.421698 5.749718 5.671257 4.649055 0.000000 3.085499 2.799660 4.128572 3.571866 2.139250 4.523823 8.232624 6.912528 7.837510 5.897352 7.145662 6.782230 4.237604 4.431926 5.104112 5.953728 6.423333 6.900219 4.928433 6.704277 7.373196 6.107948 8.280551 8.108102 7.242057 8.813794 4.852352 1.103691 4.793805 4.155549 4.092174 6.317314 3.200896 8.371399 6.320526 9.030155 8.769874 8.181158 9.906582 5.438538 5.501954 4.873299 1.810209 0.000000 3.012186 3.509529 5.594235 2.765207 2.142667 4.441719 8.384290 7.510807 8.537308 6.814137 7.470473 7.660369 4.986687 5.616559 5.469587 7.124918 6.636590 7.945405 5.105363 7.958715 7.359178 6.015375 9.333765 9.340359 7.093471 9.962362 3.684404 1.103998 5.520487 5.334966 4.377276 7.629086 4.698929 8.315541 6.113494 10.002842 10.037143 7.909786 11.049228 4.200487 4.539247 3.453727 1.810979 1.809940 0.000000 C16H17N2O9P 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 0 395.1529609999998 AuxInfo=1/0/N:27,28,24,22,26,25,20,19,23,21,16,15,18,17,14,13,12,11,3,9,10,7,8,6,4,5,2,1/E:(1,2)(20,21)(22,23)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1,22.1,23.1,24.1,28.4/rA:45P4OOOOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;;;;;s7s8;s9s10;s2;s3s13;s13;s14;s11s15;s12s16;s15;s16;s17;s19;s18;s20;s21s22;s23s24;s4;s5;s13;s14;s19;s20;s3;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2455338 0.1329263 0.1210982 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= 21321 NPrTT= 109449 LenC2= 18284 LenP2D= 55998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.71D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 308 309 309 310 311 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1744.75890135354 -1744.81356548708 -0.054664133546 -1739.56684271638 5.246722770709 -1744.81569365613 -5.248850939752 -1744.99721183174 -0.181518175608 -1745.41568892996 -0.418477098221 -1745.45796577309 -0.042276843134 -1745.58447276431 -0.126506991224 -1745.66608821739 -0.081615453073 -1745.68199441140 -0.015906194010 -1745.69131079096 -0.009316379559 -1745.69188823057 -0.000577439613 -1745.69195591844 -0.000067687867 -1745.69196932895 -0.000013410509 -1745.69228232112 -0.000312992173 -1745.69226289310 0.000019428023 -1745.69228812235 -0.000025229254 -1745.69228518226 0.000002940096 -1745.69228803256 -0.000002850300 -1745.69229065564 -0.000002623089 -1745.69229067672 -0.000000021073 -1745.69229067909 -0.000000002375 -1745.69229068079 -0.000000001694 -1745.69229068081 -0.000000000025 -1745.69229068093 -0.000000000115 -1745.69229068 25 1.738338697618e+03 -1.021498168513e+04 3.673008919193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 402653184 MDV= 402439747 LenX= 402439747 LenY= 402335622 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652408 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= 760000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 6.72D+02 8.51D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 1.00D+03 8.30D+00. 135 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 2.37D+00 9.64D-02. 135 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 2.05D-03 3.18D-03. 116 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 4.45D-07 4.06D-05. 21 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 4.95D-11 7.91D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 1.15D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 680 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.622 10.856 247.661 34.656 -23.468 225.988 413.339 66.634 579.968 106.704 -52.561 547.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12129.800S Tue Mar 6 14:41:51 2018 -76.53567 -18.82117 -18.81433 -18.81381 -18.80766 -18.80755 -18.80674 -18.80621 -18.77261 -18.76935 -14.21754 -14.21723 -9.99327 -9.98722 -9.98050 -9.97968 -9.96852 -9.96707 -9.96035 -9.95177 -9.94194 -9.93906 -9.93859 -9.93701 -9.93603 -9.93136 -9.93088 -9.92371 -6.50466 -4.72115 -4.72076 -4.72051 -1.11605 -1.11595 -1.00482 -0.96299 -0.95993 -0.95916 -0.95022 -0.93856 -0.90156 -0.82650 -0.81827 -0.74824 -0.74571 -0.74071 -0.71713 -0.68592 -0.66706 -0.65159 -0.65123 -0.63875 -0.60591 -0.58274 -0.56505 -0.55272 -0.54259 -0.54073 -0.50507 -0.49509 -0.48988 -0.48309 -0.47785 -0.47475 -0.46745 -0.46201 -0.45857 -0.45494 -0.45135 -0.43766 -0.43295 -0.42805 -0.42055 -0.41860 -0.41517 -0.41160 -0.41025 -0.40695 -0.40011 -0.39420 -0.38247 -0.35924 -0.35580 -0.35263 -0.34507 -0.34395 -0.33606 -0.33027 -0.32236 -0.31787 -0.30388 -0.29440 -0.28316 -0.27699 -0.27386 -0.27029 -0.26802 -0.26660 -0.26339 -0.26205 -0.26075 -0.26017 -0.25211 -0.25029 -0.24120 -0.23885 -0.22754 -0.14366 -0.14147 -0.08626 -0.07151 -0.06226 -0.05661 -0.05247 -0.00468 0.00198 0.02600 0.04500 0.04694 0.05111 0.05837 0.06038 0.07226 0.08198 0.08797 0.09497 0.10307 0.10452 0.10949 0.11616 0.11908 0.12329 0.12855 0.13036 0.13344 0.13730 0.13973 0.14404 0.15162 0.15849 0.16049 0.16369 0.16977 0.17329 0.18237 0.18674 0.19307 0.19733 0.20093 0.20162 0.21923 0.22016 0.22364 0.23193 0.23532 0.23924 0.24327 0.24992 0.25823 0.25963 0.26332 0.27391 0.27861 0.28289 0.29031 0.30253 0.30541 0.31018 0.31417 0.32275 0.32931 0.33632 0.34075 0.34206 0.34938 0.35041 0.35425 0.35946 0.36405 0.36890 0.37344 0.38387 0.38444 0.38936 0.39338 0.40560 0.40786 0.41240 0.42533 0.44459 0.45003 0.45324 0.46260 0.47260 0.47776 0.48551 0.49454 0.49777 0.51408 0.52025 0.53282 0.53946 0.55094 0.55607 0.56619 0.57375 0.58160 0.59088 0.59331 0.59657 0.59943 0.61660 0.63012 0.63363 0.63836 0.64684 0.65668 0.66104 0.66981 0.67721 0.68587 0.69116 0.70355 0.71769 0.72111 0.73536 0.73857 0.75528 0.75916 0.77069 0.78381 0.79389 0.80478 0.81582 0.81969 0.82132 0.83208 0.83866 0.85589 0.86236 0.87005 0.87974 0.89171 0.90106 0.90835 0.91496 0.92989 0.94386 0.94453 0.94546 0.95401 0.97791 0.98377 0.98871 1.00243 1.00653 1.02410 1.03501 1.04192 1.06405 1.07043 1.07884 1.10519 1.10974 1.12683 1.13213 1.14385 1.15736 1.20632 1.20949 1.21730 1.22656 1.25159 1.29189 1.32325 1.35026 1.36180 1.38460 1.42836 1.46543 1.47320 1.52605 1.55692 1.57727 1.59749 1.61498 1.72013 1.74273 1.78610 1.80860 4.62914 4.69086 4.70443 6.20234 22.26046 22.31916 22.46775 22.48977 22.51227 22.51964 22.55463 22.56130 22.59668 22.62597 22.64395 22.65451 22.68079 22.69348 22.75235 22.75842 31.34247 31.34628 41.41602 41.43999 41.45473 41.46034 41.47290 41.52981 41.53990 41.54920 41.55502 166.55650 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 P O O O O O O O O O N N 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 1.425539 -0.587660 -0.456957 -0.507433 -0.493321 -0.591180 -0.192809 -0.202179 -0.194739 -0.216365 0.014643 0.003263 -0.270618 -0.259732 0.371088 0.407811 0.184353 0.171133 -0.284323 -0.324893 -0.359138 -0.231567 -0.358984 -0.223209 -0.211655 -0.215689 -0.484659 -0.480838 0.345005 0.304402 0.272101 0.288656 0.365706 0.282047 0.243124 0.276677 0.238858 0.244112 0.241909 0.245092 0.258778 0.234900 0.247683 0.239755 0.241312 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O O O O O N N C C C C C C C C C C C C C C C C 1.425539 -0.587660 -0.091250 -0.507433 -0.493321 -0.591180 -0.192809 -0.202179 -0.194739 -0.216365 0.014643 0.003263 0.074388 0.044670 0.371088 0.407811 0.184353 0.171133 -0.012221 -0.036237 -0.077090 0.011557 -0.082307 0.015649 0.032457 0.026219 0.254110 0.247912 0.00000 -8.59377904e-01 5.59572184e-01 -1.47837280e+00 2.45621979e+02 1.08562965e+01 2.47661139e+02 3.46561306e+01 -2.34681370e+01 2.25988305e+02 -37.6513 -5.3795 -0.0010 0.0002 0.0013 5.1718 10.1972 11.4131 19.4570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.7452 8.8192 19.2659 21.8853 37.8125 42.5925 48.0602 61.5350 66.8146 69.4917 73.0289 83.9020 105.8000 120.2774 129.0897 134.5695 140.9121 154.8631 177.6719 195.0224 206.7834 220.4887 239.4658 263.2150 272.9199 292.9497 304.1598 326.2329 347.1220 365.3305 375.7022 379.2309 403.2849 411.7587 422.4249 443.4414 460.0660 480.7205 507.3048 545.2187 553.7641 563.4072 588.6267 608.0083 624.1429 655.0732 664.6669 670.4776 672.8381 685.6080 717.5222 729.5585 747.2257 780.4045 784.0444 785.4769 790.1203 837.7434 839.3303 886.1278 894.0639 906.3327 957.3704 963.1918 973.7552 977.6244 996.6285 1000.3920 1005.2363 1015.0310 1042.0472 1044.1074 1063.3097 1066.0360 1068.9476 1110.9850 1111.5818 1128.2309 1133.3276 1134.3801 1138.6935 1168.3782 1176.4021 1178.2063 1196.4258 1203.1540 1212.8205 1220.0502 1256.9914 1272.0272 1291.4397 1305.1067 1328.0033 1351.7469 1371.9876 1377.9777 1394.8582 1397.5387 1425.2941 1426.3446 1434.1640 1437.2614 1456.8914 1458.1829 1472.1957 1473.1208 1475.1106 1475.1898 1579.3876 1580.4864 1609.5556 1610.6498 2991.1308 2993.3173 3050.6890 3085.8872 3096.2432 3098.2743 3134.0702 3136.0058 3146.1953 3148.8280 3163.7566 3164.4651 3179.5082 3182.3097 3188.3469 3188.4076 3538.7165 1.3720 5.0401 7.7562 7.9701 3.1235 5.1565 5.9884 3.8692 4.0092 5.4532 7.0564 7.2208 3.3162 1.5514 5.8549 4.8875 4.1759 3.9867 5.9894 8.2189 5.4962 6.4131 5.7297 5.5950 6.4097 6.0119 6.9806 8.6123 6.4702 6.8301 8.6104 6.7536 5.1936 3.8858 5.6430 2.7876 1.9553 3.6348 4.1550 5.4700 6.1242 3.7012 7.4730 6.7177 6.3342 7.6948 7.7901 5.5241 6.0146 10.6992 5.7720 3.3513 4.5312 8.9541 1.4746 1.6244 6.1399 5.1865 4.2264 1.5266 1.6584 3.4111 11.3587 10.7533 1.4141 1.4202 5.4563 1.3833 1.6415 3.2125 3.1553 3.0234 3.0471 3.2283 11.8874 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