Gaussian 09 GINC-KIMIK2027 CBGUSER 000293138 EM64L-G09RevD.01 24-Apr-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 376.2344999999997 0 1 AuxInfo=1/0/N:29,28,21,22,18,19,16,17,26,23,24,12,25,10,11,15,20,9,13,14,27,7,8,1,2,6,4,5,3/E:(3,4)(5,6)(7,8)(14,15)(19,20)(24,25)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:43O1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s9;s1s7s10;s2s7s11;s7;s10;s11;s12;s12;s8s15;s16s18;s17s19;s15;s20;s24;s23s25;s3s6s25;s3;s28;s16;s17;s18;s19;s21;s22;s23;s24;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1948.inp" -scrdir="/scratch/" chk=000293138.chk nprocshared=4 mem=7GB #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 000293138 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 16 16 16 16 16 16 14 14 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 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 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 25 25 26 28 28 28 29 29 29 13 14 27 28 8 8 27 13 14 15 20 10 11 12 13 16 14 17 18 19 20 23 21 30 22 31 21 32 22 33 24 34 35 26 36 25 37 26 27 38 29 39 40 41 42 43 1.212 1.212 1.3735 1.4744 1.2194 1.2183 1.21 1.4434 1.4434 1.4574 1.4797 1.4294 1.4294 1.4196 1.4809 1.3825 1.481 1.3825 1.4302 1.4302 1.414 1.4036 1.4207 1.0964 1.4207 1.0964 1.3748 1.0918 1.3748 1.0918 1.4066 1.0907 1.0907 1.3933 1.0927 1.3983 1.104 1.4059 1.484 1.0969 1.5122 1.1038 1.1038 1.0973 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 13 13 14 4 4 5 10 10 11 9 9 13 9 9 14 9 9 18 1 1 7 2 2 7 7 7 20 10 10 21 11 11 22 12 12 21 12 12 22 8 8 15 16 16 18 17 17 19 15 15 26 20 20 25 24 24 26 23 23 25 3 3 6 3 3 3 29 29 39 28 28 28 41 41 42 3 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 28 28 28 28 28 28 29 29 29 29 29 29 28 14 15 15 5 20 20 11 12 12 13 16 16 14 17 17 18 19 19 7 10 10 7 11 11 20 23 23 21 30 30 22 31 31 21 32 32 22 33 33 15 24 24 18 34 34 19 35 35 26 36 36 25 37 37 26 27 27 25 38 38 6 25 25 29 39 40 39 40 40 41 42 43 42 43 43 116.4521 125.0977 117.2866 117.2782 124.4737 116.6666 118.8597 121.3614 119.319 119.3196 120.6558 120.337 119.0016 120.6578 120.3364 119.0002 119.0194 119.0195 121.9605 118.6144 125.2809 116.0846 118.6216 125.2767 116.0816 121.9366 117.8858 120.1776 120.2575 120.1338 119.6086 120.2578 120.1327 119.6094 120.6552 118.6706 120.6741 120.6548 118.6716 120.6735 123.4637 117.182 119.3543 120.4108 118.7226 120.8661 120.4108 118.7235 120.8652 120.0857 119.6629 120.2514 120.0282 119.7994 120.1724 120.366 118.2843 121.3497 119.9882 120.534 119.4778 121.7431 110.4123 127.8446 103.6611 107.5134 107.512 113.8012 113.8009 109.9824 111.1014 111.5375 111.5382 107.8402 107.8404 106.7713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 27 27 27 14 14 15 15 13 13 15 15 13 13 14 14 4 4 5 5 11 11 12 12 10 10 12 12 10 10 11 11 9 9 16 16 9 9 13 13 9 9 17 17 9 9 14 14 9 9 19 19 9 9 18 18 7 7 23 23 7 7 20 20 10 10 30 30 11 11 31 31 12 12 32 32 12 12 33 33 8 8 15 15 15 15 36 36 20 20 37 37 24 24 27 27 24 24 26 26 3 3 3 39 39 39 40 40 40 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 27 27 28 28 28 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 29 6 25 29 39 40 1 10 1 10 2 11 2 11 20 23 20 23 15 24 15 24 13 16 13 16 14 17 14 17 18 19 18 19 1 7 1 7 21 30 21 30 2 7 2 7 22 31 22 31 21 32 21 32 22 33 22 33 8 24 8 24 26 36 26 36 18 34 18 34 19 35 19 35 16 34 16 34 17 35 17 35 25 37 25 37 25 38 25 38 26 27 26 27 23 38 23 38 3 6 3 6 41 42 43 41 42 43 41 42 43 -0.0012 -180.0 -179.9919 -59.1816 59.1988 -178.6783 2.8644 -5.5524 175.9903 178.6813 -2.8628 5.5549 -175.9893 -86.5603 93.4311 87.1141 -92.8945 179.5528 -0.4421 -0.4718 179.5333 0.4934 179.6198 -179.4578 -0.3315 -0.4918 -179.6173 179.4594 0.3339 0.1124 179.8488 -179.8399 -0.1034 -179.9039 -1.5628 0.9582 179.2993 0.4113 -179.4811 179.552 -0.3403 179.8994 1.5598 -0.9636 -179.3032 -0.4239 179.4657 -179.5637 0.3259 0.0229 179.8877 -179.7055 0.1594 -0.0334 -179.9006 179.6949 -0.1722 -0.0199 179.9749 179.989 -0.0162 -179.992 0.0166 -0.0004 -179.9919 -0.2738 179.9804 179.6192 -0.1267 0.2848 -179.9649 -179.6054 0.1449 0.0537 179.7941 -179.8084 -0.068 -0.0531 -179.798 179.8114 0.0665 -179.9813 0.0201 0.0236 -179.975 0.0098 -179.9948 -179.9988 -0.0034 -0.0144 179.9829 179.9841 -0.0186 -0.0024 -179.9979 -179.9996 0.0049 179.9217 -0.0769 -0.081 179.9203 -179.9946 -59.6411 59.6513 63.5384 -176.1081 -56.8157 -63.5294 56.8241 176.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 107604 LenC2= 16039 LenP2D= 49741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.79D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00332 0.00603 0.00640 0.00976 0.01061 0.01215 0.01255 0.01598 0.01660 0.01683 0.01708 0.01722 0.01740 0.01760 0.01835 0.01932 0.01976 0.01991 0.02018 0.02039 0.02058 0.02075 0.02082 0.02092 0.02098 0.02124 0.02129 0.02140 0.02211 0.02236 0.02509 0.03872 0.04095 0.05185 0.05338 0.05593 0.05688 0.05848 0.09544 0.10908 0.13493 0.14124 0.15161 0.15513 0.15924 0.15989 0.15999 0.16000 0.16000 0.16001 0.16004 0.16048 0.16089 0.17232 0.20081 0.21916 0.22061 0.22229 0.22444 0.22650 0.23348 0.23747 0.23828 0.24115 0.24467 0.24779 0.24885 0.24983 0.25006 0.25091 0.25353 0.25873 0.26634 0.26844 0.28718 0.31173 0.32330 0.33135 0.33216 0.33232 0.33256 0.33665 0.33805 0.33816 0.33948 0.34026 0.34080 0.34090 0.34418 0.34495 0.34608 0.34644 0.34731 0.34755 0.35088 0.35895 0.37710 0.37786 0.38389 0.38786 0.39223 0.40065 0.40446 0.40752 0.41662 0.42450 0.42932 0.44323 0.45206 0.46097 0.46687 0.47297 0.47363 0.48951 0.49091 0.49995 0.61251 0.67994 0.73516 0.86568 0.92273 0.98508 RFO step: Lambda=-5.78305656D-08. 1 2 3 0.00111090 0.00000100 0.00000000 0.00000052 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.38596 2.38633 2.63318 2.82943 2.43341 2.43809 2.37125 2.71129 2.70896 2.73719 2.81203 2.70482 2.70500 2.72789 2.80180 2.65290 2.80589 2.65312 2.70815 2.70800 2.68423 2.66519 2.69024 2.06877 2.69025 2.06890 2.64568 2.07159 2.64566 2.07160 2.65736 2.06818 2.06823 2.65898 2.06586 2.66784 2.06684 2.67766 2.82632 2.06489 2.88045 2.08790 2.08794 2.08845 2.08514 2.08504 2.02130 2.19080 2.04366 2.04746 2.16477 2.05043 2.06754 2.11221 2.08516 2.08582 2.10398 2.10003 2.07913 2.10631 2.09873 2.07813 2.07410 2.07429 2.13479 2.09211 2.16299 2.02801 2.09950 2.15911 2.02455 2.14863 2.06765 2.06634 2.10027 2.06750 2.11540 2.10118 2.06691 2.11509 2.10725 2.07594 2.09999 2.10686 2.07610 2.10022 2.13347 2.03545 2.11400 2.09955 2.08646 2.09716 2.09949 2.08657 2.09712 2.11302 2.06831 2.10186 2.09056 2.09633 2.09629 2.08913 2.05816 2.13590 2.09298 2.10684 2.08332 2.15392 1.95114 2.17812 1.86459 1.88677 1.88571 1.96771 1.96809 1.88772 1.91309 1.93860 1.93751 1.88943 1.88950 1.89437 0.00140 -3.14126 -3.11846 -0.99633 1.04273 -3.11575 0.03758 -0.02979 3.12353 3.11900 -0.03070 0.03316 -3.11655 -1.11004 1.99481 1.98059 -1.19774 2.75359 -0.41277 -0.41860 2.69824 0.00773 3.13769 -3.13096 -0.00099 -0.00046 -3.13496 3.13823 0.00372 -0.00154 3.13748 -3.14027 -0.00125 3.12921 -0.02464 -0.00089 3.12844 0.00328 -3.13320 3.13341 -0.00307 -3.13937 0.01065 -0.00479 -3.13796 -0.00366 3.13504 -3.13827 0.00043 0.00183 3.14034 -3.13709 0.00141 -0.00130 -3.14006 3.13762 -0.00114 -0.08036 3.08708 3.09795 -0.01779 -3.11200 0.03144 -0.00540 3.13804 -0.00301 -3.14042 3.13333 -0.00408 0.00108 3.14053 -3.13754 0.00191 0.00042 3.13780 -3.13805 -0.00066 0.00142 -3.13802 3.14014 0.00070 -3.09095 0.04554 0.02618 -3.12052 0.01992 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0.00001 -0.00007 0.00011 -0.00008 0.00007 -0.00002 -0.00008 0.00001 0.00002 0.00004 0.00002 -0.00016 -0.00026 0.00149 0.00160 0.00165 0.00040 0.00046 0.00009 0.00015 -0.00026 -0.00027 0.00005 0.00004 -0.00012 0.00017 -0.00040 -0.00012 -0.00014 -0.00052 -0.00016 -0.00054 0.00013 0.00007 0.00010 0.00004 0.00007 0.00006 0.00010 0.00009 -0.00005 -0.00006 -0.00007 -0.00009 -0.00031 -0.00037 -0.00025 -0.00032 -0.00001 0.00005 -0.00007 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00028 0.00012 -0.00057 -0.00016 -0.00006 -0.00015 0.00021 0.00013 -0.00002 -0.00006 -0.00009 -0.00012 -0.00005 -0.00004 -0.00004 -0.00004 0.00002 0.00006 0.00003 0.00007 0.00004 0.00004 0.00004 0.00004 0.00046 0.00021 0.00008 -0.00017 -0.00018 -0.00003 -0.00009 0.00005 -0.00004 -0.00026 0.00021 -0.00001 0.00009 -0.00005 0.00031 0.00017 -0.00067 -0.00077 -0.00090 -0.00100 0.00009 0.00006 0.00005 0.00004 0.00001 0.00000 -0.00007 -0.00010 -0.00012 0.00003 0.00007 -0.00002 -0.00003 0.00007 0.00000 0.00004 -0.00009 -0.00017 0.00009 0.00021 0.00000 -0.00001 0.00004 -0.00004 0.00003 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00001 0.00004 0.00001 -0.00006 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00005 -0.00005 0.00000 0.00001 -0.00005 0.00003 0.00000 0.00001 0.00001 -0.00004 0.00004 0.00007 -0.00014 -0.00014 0.00003 0.00011 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00003 -0.00005 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00001 0.00015 -0.00013 -0.00001 0.00000 -0.00007 0.00008 0.00000 -0.00008 0.00008 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00010 0.00006 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00003 0.00007 -0.00010 -0.00002 0.00005 -0.00003 0.00004 -0.00003 -0.00001 -0.00006 0.00015 -0.00010 0.00016 -0.00020 0.00004 -0.00006 -0.00009 -0.00001 0.00002 0.00006 0.00007 -0.00040 -0.00042 0.00308 0.00332 0.00340 0.00057 0.00090 0.00002 0.00035 -0.00039 -0.00065 0.00016 -0.00010 -0.00054 -0.00030 -0.00104 -0.00080 0.00108 0.00070 0.00112 0.00073 0.00014 0.00012 0.00013 0.00011 0.00013 0.00008 0.00013 0.00009 -0.00010 -0.00010 -0.00011 -0.00011 -0.00026 -0.00061 -0.00025 -0.00059 -0.00004 0.00002 -0.00006 0.00001 -0.00017 0.00010 -0.00013 0.00014 0.00000 -0.00002 -0.00004 -0.00006 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00010 0.00031 -0.00034 0.00007 -0.00019 -0.00028 0.00005 -0.00005 -0.00004 -0.00006 -0.00011 -0.00013 -0.00008 -0.00005 -0.00006 -0.00003 0.00005 0.00007 0.00005 0.00007 0.00006 0.00004 0.00006 0.00004 0.00030 0.00020 -0.00008 -0.00018 -0.00015 -0.00001 -0.00005 0.00009 -0.00002 -0.00017 0.00008 -0.00007 0.00013 0.00000 0.00029 0.00016 -0.00073 -0.00076 -0.00089 -0.00092 0.00020 0.00014 0.00016 -0.00004 -0.00011 -0.00008 -0.00007 -0.00013 -0.00011 2.38599 2.38640 2.63316 2.82940 2.43348 2.43808 2.37129 2.71120 2.70879 2.73729 2.81224 2.70482 2.70499 2.72793 2.80175 2.65293 2.80589 2.65316 2.70814 2.70799 2.68421 2.66518 2.69022 2.06877 2.69023 2.06890 2.64572 2.07160 2.64569 2.07161 2.65731 2.06819 2.06823 2.65900 2.06586 2.66782 2.06682 2.67771 2.82627 2.06488 2.88047 2.08785 2.08798 2.08845 2.08515 2.08505 2.02126 2.19085 2.04373 2.04732 2.16464 2.05046 2.06765 2.11223 2.08514 2.08581 2.10393 2.10004 2.07915 2.10626 2.09873 2.07818 2.07410 2.07429 2.13480 2.09209 2.16302 2.02801 2.09945 2.15914 2.02456 2.14878 2.06752 2.06633 2.10027 2.06742 2.11548 2.10118 2.06683 2.11517 2.10726 2.07596 2.09996 2.10687 2.07611 2.10020 2.13350 2.03536 2.11405 2.09955 2.08651 2.09712 2.09948 2.08661 2.09709 2.11301 2.06831 2.10187 2.09052 2.09635 2.09631 2.08916 2.05822 2.13580 2.09295 2.10689 2.08329 2.15395 1.95111 2.17812 1.86454 1.88692 1.88561 1.96786 1.96789 1.88776 1.91304 1.93851 1.93750 1.88945 1.88957 1.89445 0.00100 3.14150 -3.11538 -0.99301 1.04613 -3.11518 0.03847 -0.02977 3.12388 3.11862 -0.03135 0.03332 -3.11665 -1.11058 1.99451 1.97955 -1.19854 2.75467 -0.41207 -0.41748 2.69897 0.00786 3.13781 -3.13083 -0.00088 -0.00033 -3.13487 3.13836 0.00382 -0.00164 3.13738 -3.14038 -0.00136 3.12895 -0.02525 -0.00114 3.12785 0.00323 -3.13318 3.13335 -0.00306 -3.13954 0.01075 -0.00491 -3.13781 -0.00366 3.13502 -3.13832 0.00037 0.00185 3.14036 -3.13708 0.00143 -0.00127 -3.14003 3.13766 -0.00111 -0.08046 3.08739 3.09761 -0.01772 -3.11219 0.03116 -0.00535 3.13800 -0.00304 -3.14048 3.13322 -0.00421 0.00100 3.14048 -3.13760 0.00188 0.00046 3.13787 -3.13800 -0.00059 0.00148 -3.13798 3.14020 0.00074 -3.09065 0.04574 0.02610 -3.12070 0.01978 -3.13199 -3.12360 0.00782 -0.01132 3.12748 3.13548 -0.00890 -0.01132 3.14031 3.13319 0.00163 3.14143 -0.00127 -0.00303 3.13745 -3.14064 -1.05357 1.05596 1.07218 -3.12393 -1.01441 -1.07186 1.01521 3.12474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.006497 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.366109e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 24 25 25 26 28 28 28 29 29 29 13 14 27 28 8 8 27 13 14 15 20 10 11 12 13 16 14 17 18 19 20 23 21 30 22 31 21 32 22 33 24 34 35 26 36 25 37 26 27 38 29 39 40 41 42 43 1.2626 1.2628 1.3934 1.4973 1.2877 1.2902 1.2548 1.4348 1.4335 1.4485 1.4881 1.4313 1.4314 1.4435 1.4826 1.4039 1.4848 1.404 1.4331 1.433 1.4204 1.4104 1.4236 1.0947 1.4236 1.0948 1.4 1.0962 1.4 1.0962 1.4062 1.0944 1.0945 1.4071 1.0932 1.4118 1.0937 1.417 1.4956 1.0927 1.5243 1.1049 1.1049 1.1052 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 13 13 14 4 4 5 10 10 11 9 9 13 9 9 14 9 9 18 1 1 7 2 2 7 7 7 20 10 10 21 11 11 22 12 12 21 12 12 22 8 8 15 16 16 18 17 17 19 15 15 26 20 20 25 24 24 26 23 23 25 3 3 6 3 3 3 29 29 39 28 28 28 41 41 42 3 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 28 28 28 28 28 28 29 29 29 29 29 29 28 14 15 15 5 20 20 11 12 12 13 16 16 14 17 17 18 19 19 7 10 10 7 11 11 20 23 23 21 30 30 22 31 31 21 32 32 22 33 33 15 24 24 18 34 34 19 35 35 26 36 36 25 37 37 26 27 27 25 38 38 6 25 25 29 39 40 39 40 40 41 42 43 42 43 43 115.812 125.5238 117.0933 117.3106 124.0324 117.481 118.4614 121.0205 119.4709 119.5084 120.5489 120.3227 119.1251 120.6825 120.2482 119.0681 118.837 118.8481 122.3147 119.8694 123.9304 116.1965 120.2923 123.7078 115.9981 123.1076 118.4675 118.3925 120.3369 118.4588 121.2037 120.3888 118.4252 121.1857 120.7366 118.9427 120.3204 120.7144 118.9516 120.3338 122.2387 116.6227 121.1231 120.2956 119.5456 120.1583 120.2916 119.5519 120.1564 121.0669 118.5054 120.4276 119.78 120.1109 120.1084 119.6981 117.9237 122.378 119.9188 120.713 119.3655 123.4104 111.7923 124.7973 106.8334 108.1039 108.0433 112.7412 112.7632 108.1586 109.6122 111.0737 111.0112 108.2562 108.2606 108.5396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 27 27 27 14 14 15 15 13 13 15 15 13 13 14 14 4 4 5 5 11 11 12 12 10 10 12 12 10 10 11 11 9 9 16 16 9 9 13 13 9 9 17 17 9 9 14 14 9 9 19 19 9 9 18 18 7 7 23 23 7 7 20 20 10 10 30 30 11 11 31 31 12 12 32 32 12 12 33 33 8 8 15 15 15 15 36 36 20 20 37 37 24 24 27 27 24 24 26 26 3 3 3 39 39 39 40 40 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 27 27 28 28 28 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 6 25 29 39 40 1 10 1 10 2 11 2 11 20 23 20 23 15 24 15 24 13 16 13 16 14 17 14 17 18 19 18 19 1 7 1 7 21 30 21 30 2 7 2 7 22 31 22 31 21 32 21 32 22 33 22 33 8 24 8 24 26 36 26 36 18 34 18 34 19 35 19 35 16 34 16 34 17 35 17 35 25 37 25 37 25 38 25 38 26 27 26 27 23 38 23 38 3 6 3 6 41 42 43 41 42 43 41 42 0.08 180.0188 -178.6745 -57.0854 59.744 -178.5191 2.153 -1.7069 178.9652 178.7057 -1.7593 1.8997 -178.5652 -63.6006 114.294 113.4797 -68.6257 157.7689 -23.6497 -23.9837 154.5977 0.4426 179.7765 -179.3907 -0.0569 -0.0262 -179.6199 179.8071 0.2134 -0.0882 179.7642 -179.9241 -0.0717 179.2907 -1.4117 -0.0511 179.2465 0.1878 -179.5192 179.5311 -0.1759 -179.8726 0.61 -0.2742 -179.7916 -0.2096 179.6248 -179.8098 0.0246 0.1048 179.928 -179.7422 0.081 -0.0745 -179.9122 179.7726 -0.0652 -4.6045 176.8769 177.4993 -1.0192 -178.3045 1.8014 -0.3092 179.7967 -0.1723 -179.9327 179.5265 -0.2339 0.0619 179.9392 -179.7679 0.1094 0.0239 179.7828 -179.7969 -0.0379 0.0812 -179.7953 179.9167 0.0402 -177.0981 2.6091 1.5002 -178.7926 1.1416 -179.4491 -178.9664 0.4429 -0.6476 179.2015 179.6452 -0.5057 -0.6559 179.9268 179.5019 0.0846 180.0326 -0.0295 -0.1226 179.8153 -179.9568 -60.3726 60.4928 61.4339 -178.9819 -58.1165 -61.4092 58.1749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.2344999999997 AuxInfo=1/0/N:29,28,21,22,18,19,16,17,26,23,24,12,25,10,11,15,20,9,13,14,27,7,8,1,2,6,4,5,3/E:(3,4)(5,6)(7,8)(14,15)(19,20)(24,25)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:43O1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s9;s1s7s10;s2s7s11;s7;s10;s11;s12;s12;s8s15;s16s18;s17s19;s15;s20;s24;s23s25;s3s6s25;s3;s28;s16;s17;s18;s19;s21;s22;s23;s24;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.572773 0.000000 6.752285 6.749178 0.000000 4.758986 4.782941 6.242628 0.000000 3.488444 3.492631 7.097560 2.157045 0.000000 6.917891 6.920089 2.258201 4.932944 6.384647 0.000000 2.286505 2.286582 6.359584 4.214187 2.662333 6.546469 0.000000 3.744080 3.758543 6.080570 1.219407 1.218260 5.200726 3.000818 0.000000 3.659396 3.659387 9.182569 6.142919 4.025097 9.352553 2.845447 5.005109 0.000000 2.394895 4.139317 8.578854 5.725916 3.739688 8.748176 2.481237 4.594347 1.429433 0.000000 4.139273 2.394865 8.577481 5.736708 3.741737 8.749068 2.481225 4.600703 1.429420 2.492647 0.000000 4.849605 4.849577 10.594915 7.334819 5.180176 10.760955 4.265044 6.256413 1.419604 2.458834 2.458831 0.000000 1.211995 3.630945 7.137517 4.732558 3.047300 7.308271 1.443439 3.577880 2.528872 1.480939 2.928961 3.821151 0.000000 3.630897 1.211981 7.135795 4.745992 3.049924 7.309352 1.443443 3.586289 2.528913 2.929014 1.480970 3.821191 2.561831 0.000000 2.704307 2.704269 4.949718 3.609262 2.849606 5.103781 1.457379 2.548750 4.300189 3.810049 3.809983 5.719561 2.477148 2.477041 0.000000 2.859784 5.521633 9.501651 6.594886 4.699594 9.662173 3.746872 5.557882 2.439467 1.382530 3.751366 2.823227 2.467774 4.311502 4.942517 0.000000 5.521591 2.859705 9.499237 6.613195 4.702761 9.663754 3.746863 5.568145 2.439451 3.751367 1.382534 2.823216 4.311452 2.467786 4.942422 4.878891 0.000000 5.077368 6.100565 11.355675 8.037220 5.919249 11.517700 5.114106 7.001053 2.455702 2.813347 3.761597 1.430173 4.293947 4.984585 6.534047 2.426155 4.253168 0.000000 6.100570 5.077312 11.354618 8.045027 5.920635 11.518402 5.114100 7.005314 2.455692 3.761594 2.813349 1.430161 4.984535 4.293979 6.534011 4.253168 2.426154 2.501227 0.000000 3.375001 3.382789 4.776416 2.301281 2.326732 4.306663 2.510677 1.479662 5.139200 4.636083 4.639110 6.520272 3.334817 3.339147 1.413993 5.683170 5.687998 7.306966 7.308931 0.000000 4.279095 6.371906 10.872907 7.718071 5.720423 11.031745 4.912037 6.707360 2.820433 2.430929 4.249735 2.437347 3.780861 5.175261 6.216824 1.420749 5.079517 1.374841 3.752710 6.957395 0.000000 6.371884 4.279008 10.870772 7.733802 5.723116 11.033144 4.912022 6.715937 2.820419 4.249734 2.430927 2.437339 5.175207 3.780874 6.216745 5.079519 1.420739 3.752717 1.374850 6.961370 4.874670 0.000000 3.356106 3.348099 4.089093 4.743122 4.248752 4.841011 2.450995 3.822064 5.159706 4.650300 4.647119 6.553572 3.328509 3.323921 1.403564 5.710031 5.704978 7.347116 7.345067 2.442263 6.994828 6.990665 0.000000 4.402195 4.408345 3.638287 2.674387 3.566422 2.902054 3.785193 2.463624 6.514368 5.962381 5.964795 7.907716 4.584023 4.587246 2.434717 6.951149 6.955200 8.681034 8.682730 1.406594 8.271706 8.275135 2.809094 0.000000 4.820299 4.820222 2.347472 4.072591 4.750397 2.422742 4.256270 3.758436 7.099630 6.520178 6.520097 8.518851 5.083827 5.083704 2.799557 7.505472 7.505340 9.296959 9.296907 2.429424 8.860223 8.860107 2.423983 1.398261 0.000000 4.380546 4.374269 2.695845 4.927576 5.025022 3.660225 3.737286 4.291231 6.519700 5.963227 5.960677 7.923831 4.570480 4.567038 2.423189 6.963061 6.958803 8.703468 8.701693 2.812849 8.292440 8.288832 1.393280 2.432901 1.405851 0.000000 6.166896 6.166847 1.373528 4.958930 6.033521 1.210008 5.740209 4.934948 8.583081 7.981410 7.981339 10.002114 6.530400 6.530293 4.283300 8.921370 8.921254 10.768494 10.768448 3.774072 10.294314 10.294209 3.792466 2.474639 1.483992 2.519813 0.000000 8.147934 8.145063 1.474445 7.358153 8.428154 2.682756 7.827414 7.351400 10.654844 10.037072 10.035761 12.068111 8.586721 8.585119 6.407580 10.931003 10.928660 12.821216 12.820171 6.132331 12.312988 12.310882 5.560399 4.887968 3.720308 4.167733 2.421737 0.000000 8.734872 8.729325 2.348161 8.580328 9.414622 4.141805 8.431344 8.422507 11.179900 10.574798 10.572270 12.566106 9.165906 9.162877 7.096173 11.445546 11.440993 13.306626 13.304574 7.088061 12.803215 12.799097 6.021330 5.986243 4.671912 4.695790 3.640830 1.512181 0.000000 2.566477 6.133683 9.289933 6.625074 4.961020 9.443159 4.101602 5.664168 3.436506 2.153028 4.642521 3.919589 2.673590 4.953313 5.063589 1.096432 5.857897 3.412063 5.349567 5.723698 2.181738 6.151757 5.748675 6.874620 7.383671 6.886345 8.727816 10.673306 11.187692 0.000000 6.133608 2.566352 9.286507 6.650271 4.965055 9.445360 4.101574 5.678049 3.436483 4.642511 2.153019 3.919577 4.953251 2.673563 5.063439 5.857887 1.096431 5.349566 3.412068 5.730294 6.151749 2.181737 5.741718 6.880252 7.383461 6.880373 8.727625 10.669974 11.181249 6.786938 0.000000 6.151317 7.015337 12.436913 9.009881 6.888033 12.596768 6.177141 8.005146 3.438084 3.905098 4.631560 2.176149 5.385714 5.948111 7.607287 3.422270 4.883672 1.091775 2.723021 8.367239 2.147943 4.091643 8.413107 9.749334 10.378813 9.777075 11.852504 13.904125 14.374651 4.319752 5.962021 0.000000 7.015360 6.151255 12.435936 9.016896 6.889302 12.597428 6.177137 8.008925 3.438081 4.631563 3.905099 2.176148 5.948069 5.385746 7.607260 4.883683 3.422262 2.723034 1.091773 8.368981 4.091647 2.147943 8.411301 9.750868 10.378771 9.775480 11.852467 13.903150 14.372724 5.962032 4.319750 2.487943 0.000000 4.927892 7.437404 11.626529 8.486565 6.574065 11.779702 5.870228 7.533118 3.910899 3.406352 5.340274 3.433466 4.634520 6.234092 7.106872 2.167387 6.148662 2.149061 4.646714 7.806111 1.090706 5.854016 7.847946 9.079020 9.659333 9.104444 11.060232 13.042836 13.518608 2.486629 7.227719 2.491385 4.805245 0.000000 7.437380 4.927800 11.623748 8.506550 6.577394 11.781554 5.870218 7.543809 3.910884 5.340272 3.406356 3.433451 6.234041 4.634533 7.106786 6.148661 2.167387 4.646711 2.149058 7.811078 5.854008 1.090704 7.842771 9.083401 9.659200 9.099863 11.060112 13.040069 13.513163 7.227724 2.486647 4.805227 2.491367 6.786064 0.000000 3.513683 3.500065 4.730128 5.719011 4.935094 5.793500 2.647724 4.708414 4.968488 4.519922 4.514143 6.287651 3.383539 3.375575 2.163815 5.541366 5.532163 7.061168 7.057400 3.430283 6.748886 6.741265 1.092725 3.901811 3.417038 2.160857 4.677955 6.161366 6.382870 5.633646 5.621119 8.094885 8.091562 7.594893 7.585434 0.000000 5.187021 5.196564 4.020251 2.336340 3.868994 2.612039 4.683498 2.655447 7.280643 6.735945 6.739886 8.636704 5.409124 5.414167 3.436856 7.671275 7.678038 9.387823 9.390710 2.177314 8.969139 8.974968 3.913067 1.103978 2.173842 3.434166 2.679583 5.041409 6.320394 7.562844 7.572297 10.438519 10.441151 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85921 0.97165 0.83983 1.24747 1.12957 1.03705 0.34031 0.28724 0.33446 1.13243 0.85921 0.97166 0.83983 1.24699 1.12583 1.04126 0.33986 0.27866 0.34351 1.13234 0.85931 0.94725 0.89129 1.03636 1.23608 1.16765 0.22649 0.44236 0.34230 1.13260 0.85892 0.98295 0.90822 1.25068 1.04704 1.05154 0.34758 0.33178 0.25875 1.13259 0.85892 0.98057 0.91524 0.92455 1.10204 1.32671 0.15546 0.36251 0.41369 1.13245 0.85921 0.97276 0.84063 1.24484 1.04074 1.12520 0.35486 0.34992 0.29049 1.15926 0.83080 0.81544 0.82317 0.93667 1.00667 1.12404 0.15254 0.15448 0.38982 1.15948 0.83051 0.90037 0.56115 0.98427 0.99271 1.00947 0.08123 0.26597 0.17485 1.17428 0.81361 0.74968 0.49785 0.93187 0.89887 0.80277 -0.09321 -0.04349 0.14928 1.17426 0.81372 0.75017 0.46401 0.89903 0.91490 0.83122 -0.06431 -0.12107 0.14004 1.17426 0.81372 0.75017 0.46405 0.89898 0.91524 0.83090 -0.06449 -0.13762 0.15688 1.17431 0.81378 0.75569 0.41718 0.92235 0.90227 0.80403 -0.36877 -0.02358 0.15583 1.17448 0.81369 0.79187 0.25234 0.92802 0.82250 0.76141 0.13594 0.13344 0.14940 1.17448 0.81369 0.79189 0.25215 0.92809 0.81999 0.76384 0.13551 0.13168 0.15139 1.17438 0.81390 0.76491 0.34759 0.82267 0.82519 0.91571 -0.14610 0.12180 -0.06036 1.17438 0.81395 0.75509 0.58578 0.93302 0.91499 0.76686 0.06556 0.16461 0.19842 1.17438 0.81395 0.75508 0.58580 0.93311 0.91819 0.76359 0.06582 0.16426 0.19860 1.17438 0.81394 0.75646 0.55339 0.95082 0.89285 0.77560 0.18675 0.12517 0.20826 1.17438 0.81394 0.75646 0.55339 0.95087 0.89415 0.77425 0.18691 0.12364 0.20964 1.17432 0.81374 0.76157 0.39474 0.91218 0.84666 0.83402 -0.17187 0.16763 -0.01076 1.17436 0.81410 0.75374 0.53009 0.92255 0.91491 0.79139 -0.00034 0.12319 0.20784 1.17436 0.81410 0.75374 0.53008 0.92250 0.91537 0.79098 -0.00077 0.11701 0.21445 1.17436 0.81395 0.75691 0.54054 0.93230 0.78909 0.90672 0.02542 0.20620 0.14663 1.17435 0.81385 0.75009 0.64802 0.91875 0.76848 0.93277 0.17846 0.18908 0.17320 1.17430 0.81383 0.75543 0.46152 0.90049 0.82091 0.91107 -0.04370 0.13484 -0.19922 1.17439 0.81391 0.75663 0.58588 0.94252 0.75997 0.90918 0.05458 0.19307 0.15202 1.17448 0.81379 0.80310 0.18379 0.92869 0.76419 0.81064 0.07518 0.15170 0.11627 1.17443 0.81419 0.75305 0.59495 0.66095 0.97445 0.94901 0.03129 0.17999 0.09276 1.17419 0.81434 0.72688 0.67654 0.93100 0.92497 0.87763 0.21577 0.20565 0.13663 0.50923 0.21433 0.50923 0.21431 0.51671 0.23444 0.51671 0.23444 0.51667 0.24168 0.51667 0.24170 0.51147 0.22835 0.49620 0.18830 0.50790 0.21051 0.51317 0.25423 0.51317 0.25423 0.51040 0.27224 0.51040 0.25735 0.51040 0.25737 -2.7268 2.4323 5.2375 6.3861 -109.3842 -165.2321 -173.4333 5.6799 12.2040 -4.7694 39.9656 -15.8822 -24.0834 5.6799 12.2040 -4.7694 -78.2936 -15.0873 18.4428 -52.1630 49.5402 108.4284 -9.4062 17.0209 -0.0277 26.3736 -12275.9863 -1665.3961 -1795.0755 223.9734 492.8748 -70.8346 -33.3300 -13.8250 -32.8108 -2607.7132 -2878.5093 -575.1799 -159.1571 -22.5916 43.4468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2344999999997 AuxInfo=1/0/N:29,28,21,22,18,19,16,17,26,23,24,12,25,10,11,15,20,9,13,14,27,7,8,1,2,6,4,5,3/E:(3,4)(5,6)(7,8)(14,15)(19,20)(24,25)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:43O1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s9;s1s7s10;s2s7s11;s7;s10;s11;s12;s12;s8s15;s16s18;s17s19;s15;s20;s24;s23s25;s3s6s25;s3;s28;s16;s17;s18;s19;s21;s22;s23;s24;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.675504 0.000000 6.980483 6.704418 0.000000 3.825838 5.616753 6.363960 0.000000 3.228099 3.926228 7.164504 2.276481 0.000000 6.750114 7.129617 2.332744 4.959694 6.349127 0.000000 2.336024 2.340050 6.452755 4.230130 2.758111 6.565875 0.000000 3.112768 4.351377 6.133020 1.287706 1.290181 5.159943 3.007382 0.000000 3.700820 3.702520 9.259631 6.205668 4.218590 9.382389 2.844224 5.088849 0.000000 2.425327 4.189389 8.711211 5.382284 3.742806 8.693134 2.476873 4.396145 1.431329 0.000000 4.184841 2.424959 8.593583 6.155022 4.073216 8.849234 2.475011 4.916814 1.431426 2.491867 0.000000 4.906073 4.906576 10.691444 7.428464 5.401165 10.817669 4.287758 6.375957 1.443536 2.483050 2.483608 0.000000 1.262593 3.678628 7.287112 4.261394 2.953008 7.227596 1.434753 3.247946 2.530656 1.482648 2.923043 3.847158 0.000000 3.674715 1.262793 7.139701 5.228571 3.378941 7.418614 1.433519 3.944005 2.534315 2.927157 1.484814 3.850704 2.550216 0.000000 2.730418 2.742400 5.049556 3.654478 2.902259 5.136330 1.448460 2.546964 4.292334 3.797359 3.798454 5.735841 2.459579 2.461376 0.000000 2.876251 5.593104 9.686741 5.978567 4.612945 9.559818 3.762270 5.210371 2.459361 1.403854 3.771984 2.850640 2.489012 4.330993 4.947241 0.000000 5.588606 2.873171 9.478933 7.302786 5.134685 9.839491 3.760572 6.059101 2.458630 3.771464 1.403972 2.850023 4.326970 2.490271 4.949915 4.917972 0.000000 5.121175 6.161711 11.491483 7.856315 6.030618 11.513853 5.135016 6.951567 2.476513 2.838947 3.784188 1.433092 4.321322 5.010815 6.547905 2.449016 4.282765 0.000000 6.160387 5.120036 11.403139 8.407906 6.241670 11.633630 5.134718 7.293999 2.476585 3.783803 2.840015 1.433011 5.007196 4.324547 6.549238 4.283305 2.448958 2.510557 0.000000 3.043898 3.748961 4.830489 2.375072 2.389305 4.286288 2.522550 1.488060 5.189171 4.541031 4.808277 6.600055 3.158679 3.542854 1.420431 5.523795 5.953886 7.301647 7.472238 0.000000 4.299040 6.443172 11.045108 7.223873 5.701185 10.953440 4.929648 6.457656 2.845544 2.452826 4.276923 2.462671 3.802778 5.200828 6.224541 1.423616 5.123007 1.400036 3.784822 6.849277 0.000000 6.440121 4.296085 10.863469 8.353437 6.130459 11.198543 4.928538 7.160121 2.845225 4.276493 2.453569 2.462315 5.196906 3.804838 6.226801 5.123347 1.423619 3.784641 1.400021 7.200777 4.924847 0.000000 3.695185 3.038877 4.180415 4.790999 4.286773 4.883270 2.456548 3.816581 5.134830 4.749933 4.494565 6.547417 3.488234 3.119002 1.410357 5.896450 5.488971 7.416655 7.255813 2.431445 7.143746 6.811428 0.000000 4.134944 4.722279 3.688950 2.758917 3.593407 2.881014 3.804271 2.463159 6.559709 5.885241 6.111383 7.982455 4.452562 4.755266 2.461692 6.812261 7.195233 8.677909 8.834345 1.406216 8.173573 8.495572 2.818237 0.000000 4.831859 4.892666 2.392876 4.163406 4.785479 2.439965 4.288968 3.771375 7.132997 6.537464 6.558621 8.576477 5.093713 5.120187 2.841784 7.528165 7.565721 9.344513 9.360274 2.437734 8.889860 8.921846 2.444684 1.411762 0.000000 4.650018 4.162060 2.773406 5.003245 5.060838 3.712646 3.759421 4.298252 6.516619 6.053976 5.860725 7.939095 4.699690 4.438502 2.452975 7.128424 6.804041 8.779587 8.647724 2.812246 8.431119 8.158828 1.407072 2.446009 1.416956 0.000000 6.172113 6.257722 1.393417 5.052728 6.059613 1.254811 5.784228 4.950144 8.628103 8.004624 8.037161 10.071538 6.545761 6.584968 4.336777 8.944258 9.003045 10.823194 10.848326 3.789568 10.325293 10.376427 3.832489 2.491493 1.495622 2.552323 0.000000 8.365060 8.140403 1.497271 7.466010 8.485267 2.752741 7.936803 7.397836 10.751772 10.179509 10.080630 12.185358 8.741221 8.620168 6.521441 11.120501 10.943121 12.972251 12.895462 6.189054 12.493321 12.335856 5.677102 4.936744 3.775210 4.270077 2.449548 0.000000 9.221386 8.683106 2.426325 8.762470 9.570914 4.242126 8.662591 8.558399 11.391942 10.901660 10.663495 12.795737 9.518575 9.234127 7.321410 11.872100 11.439423 13.624177 13.434499 7.238404 13.206751 12.819322 6.258438 6.113664 4.806623 4.903222 3.720265 1.524271 0.000000 2.536210 6.179743 9.484980 5.690199 4.731674 9.247841 4.088211 5.106724 3.441482 2.152672 4.642203 3.945258 2.667993 4.944318 5.037572 1.094748 5.880630 3.446147 5.377736 5.441310 2.200004 6.186414 5.981683 6.619816 7.364763 7.085434 8.704667 10.866635 11.668013 0.000000 6.174456 2.530903 9.190256 7.528218 5.424563 9.644570 4.086136 6.268668 3.440856 4.641912 2.152466 3.944724 4.940680 2.667628 5.041286 5.880737 1.094816 5.377285 3.446054 6.035668 6.186181 2.199874 5.419491 7.157793 7.417727 6.630154 8.787955 10.614832 11.054638 6.788142 0.000000 6.196721 7.081861 12.572067 8.869741 7.021653 12.605015 6.204147 7.989086 3.467029 3.935181 4.664556 2.185410 5.417532 5.983402 7.627103 3.445323 4.922865 1.096237 2.741229 8.381255 2.170587 4.134588 8.476318 9.763094 10.432885 9.849168 11.914009 14.055600 14.687368 4.358078 6.004968 0.000000 7.081127 6.195363 12.491282 9.362509 7.203945 12.714690 6.203932 8.289183 3.467134 4.664070 3.936256 2.185439 5.979835 5.420768 7.628276 4.923344 3.445377 2.741355 1.096242 8.530508 4.134765 2.170721 8.335782 9.902614 10.447049 9.731674 11.936901 13.984689 14.511376 6.005371 4.358091 2.514557 0.000000 4.954061 7.515805 11.834797 7.848981 6.510062 11.677477 5.898028 7.209132 3.939925 3.438503 5.371324 3.455255 4.669937 6.265901 7.125935 2.181988 6.193268 2.167364 4.674270 7.667410 1.094435 5.902708 8.045832 8.950513 9.696029 9.288443 11.095367 13.256903 13.988834 2.530521 7.264651 2.503290 4.842053 0.000000 7.512523 4.949860 11.599141 9.274329 7.030325 11.995533 5.896693 8.077135 3.939628 5.370917 3.439132 3.454985 6.261978 4.671384 7.128607 6.193657 2.182079 4.674227 2.167350 8.101765 5.902798 1.094459 7.635527 9.357117 9.736611 8.944691 11.161249 13.050651 13.479531 7.264925 2.530378 4.842043 2.503478 6.831618 0.000000 4.058717 2.905721 4.831182 5.754383 4.969786 5.849272 2.641302 4.698937 4.904747 4.691978 4.213175 6.237255 3.655801 2.994058 2.157739 5.860290 5.094258 7.155965 6.850931 3.418228 6.998085 6.370489 1.093206 3.911349 3.439068 2.175548 4.723754 6.298729 6.654833 6.061241 5.014439 8.172851 7.906804 7.924231 7.152213 0.000000 4.757492 5.628061 4.052602 2.429744 3.879093 2.563629 4.690296 2.650218 7.329476 6.597365 6.947177 8.719083 5.197500 5.646866 3.450426 7.422469 8.028110 9.346658 9.598703 2.171828 8.779787 9.297622 3.911909 1.093723 2.176795 3.439144 2.687169 5.064757 6.404967 7.148178 8.001580 10.420744 10.647724 9.497792 10.158331 5.004969 0.000000 5.546172 4.784815 2.414767 6.067446 6.133797 4.023866 4.633794 5.390448 7.271606 6.873672 6.562093 8.659834 5.579728 5.176891 3.444354 7.943120 7.406987 9.525591 9.303131 3.904886 9.213697 8.755832 2.178150 3.432290 2.172611 1.092690 2.771183 3.824340 4.150111 7.911530 7.156904 10.575693 10.375522 10.069186 9.485457 2.518817 4.337324 0.000000 8.841771 8.318710 2.119120 7.501266 8.561796 2.671611 8.284253 7.492239 11.111679 10.599400 10.368980 12.549469 9.163735 8.887759 6.853215 11.589587 11.172228 13.388610 13.206585 6.389340 12.956321 12.584017 6.125263 5.088677 4.078105 4.742751 2.689628 1.104871 2.201409 11.372467 10.780483 14.470640 14.302148 13.748745 13.260278 6.815089 5.072831 4.420205 0.000000 8.401391 8.755909 2.118352 7.445267 8.700020 2.707819 8.277389 7.531029 11.093705 10.392351 10.545720 12.527669 8.928057 9.107434 6.858839 11.224470 11.505092 13.213080 13.336149 6.407868 12.624426 12.875259 6.120573 5.106838 4.088570 4.741565 2.707979 1.104892 2.201696 10.865449 11.263005 14.304310 14.418287 13.319583 13.648489 6.800925 5.096350 4.410714 1.789532 0.000000 10.242727 9.752713 3.397770 9.618743 10.546736 4.881115 9.741195 9.500208 12.485312 11.976966 11.756850 13.892883 10.580584 10.320739 8.383137 12.928426 12.525508 14.712683 14.534269 8.226941 14.273964 13.910202 7.350891 7.040493 5.789462 5.983984 4.579527 2.162322 1.105160 12.693399 12.122304 15.778936 15.612506 15.040981 14.560446 7.759940 7.224071 5.253828 2.549670 2.549846 0.000000 8.940437 8.698137 2.683138 8.907815 9.661126 4.678865 8.517759 8.657309 11.175717 10.635987 10.529346 12.555215 9.280218 9.149911 7.238257 11.542639 11.350432 13.322438 13.238599 7.285931 12.864472 12.692926 6.099501 6.256372 4.910358 4.815226 4.009350 2.179546 1.103407 11.306824 11.034037 14.375772 14.298067 13.609374 13.383984 6.391705 6.649481 3.973905 3.116104 2.550956 1.789666 0.000000 9.355509 8.257376 2.683187 8.953778 9.536043 4.656826 8.524211 8.622788 11.193471 10.838382 10.352094 12.576925 9.507120 8.930954 7.232597 11.898111 11.012589 13.496612 13.107953 7.268999 13.190467 12.397165 6.104126 6.240758 4.901020 4.816222 3.996096 2.178723 1.103358 11.795060 10.540615 14.541370 14.180859 14.029881 12.987584 6.406972 6.630460 3.984597 2.549284 3.115710 1.789676 1.791398 0.000000 0.3917802 0.0792591 0.0735701 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= 297 297 298 298 298 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 20503 NPrTT= 107604 LenC2= 15928 LenP2D= 49349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.92D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 297 298 298 298 298 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1367.09282004768 -1366.17100197782 0.921818069862 -1365.07230856494 1.098693412884 -1367.28964027953 -2.217331714589 -1367.40479055201 -0.115150272485 -1367.62341240607 -0.218621854059 -1367.69654161887 -0.073129212803 -1367.72657691858 -0.030035299707 -1367.72964640864 -0.003069490063 -1367.73031670547 -0.000670296831 -1367.73035749131 -0.000040785836 -1367.73036106004 -0.000003568734 -1367.73035919626 0.000001863787 -1367.73037146920 -0.000012272946 -1367.73033484501 0.000036624190 -1367.73037712662 -0.000042281606 -1367.73037999483 -0.000002868215 -1367.73038001159 -0.000000016760 -1367.73038001246 -0.000000000865 -1367.73038001255 -0.000000000094 -1367.73038001252 0.000000000029 -1367.73038001 21 1.362990603678e+03 -8.417715097146e+03 3.075592650649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07281096e+00 9.56952113e-01 2.06057190e+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 8 8 8 8 8 8 7 7 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 0.036295551 0.056955567 -0.030328848 0.036434847 -0.059580438 0.024520069 -0.005656723 0.006653591 0.014275425 0.052437231 -0.033300775 -0.073415427 -0.096885355 0.001214052 0.004587625 0.028248673 -0.026588206 -0.057092768 -0.012577412 0.000623267 0.001334938 0.035415211 0.024525591 0.052531117 0.011364233 0.000007639 -0.000028185 0.007158641 -0.010490380 0.003840817 0.007160531 0.009625425 -0.005693868 -0.012475920 0.000092388 0.000229208 -0.022388175 -0.053960852 0.029241545 -0.022554668 0.056854320 -0.022921233 -0.018389674 0.000018465 0.000231230 -0.004933715 0.014497096 -0.006271842 -0.004879483 -0.014087541 0.007157048 -0.010353816 -0.012690377 0.006634613 -0.010389093 0.013178404 -0.005533030 0.013700938 0.006464720 0.013775695 0.006205185 0.015118205 -0.007611454 0.006246112 -0.015483167 0.006783491 -0.004372846 0.000809222 0.001709081 -0.000914674 -0.006346504 -0.013662995 0.002038715 -0.000998664 -0.002157398 0.007184856 0.004891651 0.010560170 -0.025922676 0.018337907 0.039398664 -0.001549056 0.000560239 0.001171165 0.006222951 0.003020939 0.006521052 0.001740075 -0.002137352 0.000948081 0.001735000 0.002109589 -0.001015560 -0.003039443 0.000049598 0.000126032 -0.003046149 0.000057294 0.000107329 -0.002148720 0.001713930 -0.000723857 -0.002144337 -0.001659469 0.000860498 -0.002235733 -0.000354803 -0.000772828 -0.002710429 0.002501038 0.005422120 -0.001194173 -0.001302011 -0.002752035 0.003895248 0.000865483 -0.000929174 0.003903299 -0.001249712 0.000077576 0.005289579 0.000021277 0.000039199 -0.000961387 0.003321290 -0.002250490 -0.000953221 -0.003857935 0.001077202 0.096885355 0.020553868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1367.75875007056 -1367.75877573518 -0.000025664613 -1367.75877519006 0.000000545119 -1367.75877584731 -0.000000657250 -1367.75877583205 0.000000015255 -1367.75877591273 -0.000000080679 -1367.75877591611 -0.000000003376 -1367.75877591618 -0.000000000076 -1367.75877591625 -0.000000000072 -1367.75877592 9 1.361470771197e+03 -8.364997926791e+03 3.050212620009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85913 0.97471 0.86670 1.24982 1.08348 1.04079 0.35899 0.31046 0.33028 1.13253 0.85914 0.97551 0.86373 1.24004 1.07633 1.05645 0.35262 0.30395 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0.06658 0.16942 0.09957 1.17445 0.81420 0.75142 0.60146 0.65129 0.97980 0.94112 0.03492 0.19466 0.07917 1.17421 0.81436 0.72587 0.68382 0.92186 0.93423 0.86591 0.20312 0.22430 0.12543 0.50858 0.20940 0.50876 0.21121 0.51431 0.23755 0.51430 0.23750 0.51434 0.24464 0.51443 0.24510 0.51162 0.22766 0.50010 0.18274 0.50968 0.21100 0.51237 0.25310 0.51260 0.25345 0.50685 0.27651 0.50862 0.26066 0.50855 0.26007 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 O O O O O O N N 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 -0.206898 -0.209500 -0.286108 -0.181926 -0.193702 -0.240313 -0.348041 0.020325 0.139042 0.213259 0.192766 0.449895 0.017762 0.014778 0.421372 -0.360801 -0.360896 -0.434080 -0.433937 0.300827 -0.232867 -0.233639 -0.286376 -0.510834 0.267528 -0.349198 0.182902 -0.222495 -0.673129 0.282017 0.280026 0.248139 0.248192 0.241018 0.240473 0.260715 0.317163 0.279317 0.234532 0.233951 0.216647 0.230717 0.231376 0.00000 -1.24977659e+00 6.23221776e-01 2.41875530e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1766 1.5841 6.1479 7.0990 -103.2314 -165.9393 -176.2119 1.3973 13.6591 -2.3097 45.2294 -17.4784 -27.7510 1.3973 13.6591 -2.3097 -65.9316 -39.6273 51.1951 -36.5387 23.8848 127.0924 -24.0708 -6.9815 -3.1382 43.9127 -12100.8753 -1314.6228 -2352.7468 33.3872 571.4854 -130.7880 171.9092 -24.7015 185.6862 -2627.2840 -2952.4732 -553.8384 -102.6729 -41.5927 -5.0068 0 -1367.7587759 9.745E-9 1.951E-5 33.6269784,-12.9947888,-20.6321895,1.038846,10.1551703,-1.717198 C01 [X(C21H14N2O6)] -1.2497766 0.6232218 2.4187553 @ 0.000003237 0.000005778 0.000004860 0.000024559 -0.000018602 0.000018553 -0.000013959 0.000033272 -0.000009886 -0.000009309 -0.000004737 -0.000041357 0.000001748 0.000000464 -0.000028039 0.000010536 -0.000013447 -0.000032708 -0.000053511 0.000026264 0.000043970 0.000003264 -0.000018541 0.000050282 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0.000001355 0.000005750 0.000003942 -0.000002208 -0.000000816 0.000002003 0.000004973 0.000004678 0.000002496 -0.000005431 -0.000002314 0.000013421 -0.000008703 0.000002809 0.000016249 0.000003780 -0.000000944 0.000000456 -0.000012790 -0.000004454 0.000005913 -0.000014181 -0.000002030 -0.000004381 -0.000004219 376.2344999999997 AuxInfo=1/0/N:29,28,21,22,18,19,16,17,26,23,24,12,25,10,11,15,20,9,13,14,27,7,8,1,2,6,4,5,3/E:(3,4)(5,6)(7,8)(14,15)(19,20)(24,25)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:43O1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s9;s1s7s10;s2s7s11;s7;s10;s11;s12;s12;s8s15;s16s18;s17s19;s15;s20;s24;s23s25;s3s6s25;s3;s28;s16;s17;s18;s19;s21;s22;s23;s24;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000293138 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H14N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.2344999999997 0 1 AuxInfo=1/0/N:29,28,21,22,18,19,16,17,26,23,24,12,25,10,11,15,20,9,13,14,27,7,8,1,2,6,4,5,3/E:(3,4)(5,6)(7,8)(14,15)(19,20)(24,25)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:43O1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s9;s1s7s10;s2s7s11;s7;s10;s11;s12;s12;s8s15;s16s18;s17s19;s15;s20;s24;s23s25;s3s6s25;s3;s28;s16;s17;s18;s19;s21;s22;s23;s24;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2498.inp" -scrdir="/scratch/" chk=000293138-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293138 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 16 16 16 16 16 16 14 14 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 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 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 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000029 0.085122 0.018941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.880046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2585.5557623864 318 752 318 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2344999999997 AuxInfo=1/0/N:29,28,21,22,18,19,16,17,26,23,24,12,25,10,11,15,20,9,13,14,27,7,8,1,2,6,4,5,3/E:(3,4)(5,6)(7,8)(14,15)(19,20)(24,25)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:43O1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s9;s1s7s10;s2s7s11;s7;s10;s11;s12;s12;s8s15;s16s18;s17s19;s15;s20;s24;s23s25;s3s6s25;s3;s28;s16;s17;s18;s19;s21;s22;s23;s24;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.675504 0.000000 6.980482 6.704418 0.000000 3.825838 5.616752 6.363960 0.000000 3.228098 3.926228 7.164503 2.276481 0.000000 6.750113 7.129617 2.332744 4.959694 6.349127 0.000000 2.336024 2.340050 6.452754 4.230129 2.758110 6.565876 0.000000 3.112767 4.351377 6.133020 1.287706 1.290181 5.159944 3.007381 0.000000 3.700820 3.702520 9.259631 6.205668 4.218591 9.382390 2.844224 5.088849 0.000000 2.425327 4.189389 8.711210 5.382284 3.742806 8.693134 2.476873 4.396145 1.431329 0.000000 4.184840 2.424959 8.593582 6.155021 4.073216 8.849234 2.475011 4.916813 1.431426 2.491867 0.000000 4.906073 4.906576 10.691443 7.428463 5.401165 10.817669 4.287758 6.375956 1.443535 2.483050 2.483608 0.000000 1.262593 3.678628 7.287111 4.261393 2.953007 7.227596 1.434753 3.247946 2.530656 1.482647 2.923043 3.847158 0.000000 3.674715 1.262793 7.139701 5.228571 3.378941 7.418615 1.433520 3.944006 2.534315 2.927157 1.484814 3.850704 2.550216 0.000000 2.730418 2.742401 5.049556 3.654478 2.902259 5.136331 1.448459 2.546965 4.292334 3.797358 3.798454 5.735841 2.459578 2.461376 0.000000 2.876252 5.593105 9.686741 5.978567 4.612945 9.559819 3.762270 5.210371 2.459361 1.403855 3.771983 2.850639 2.489013 4.330993 4.947241 0.000000 5.588606 2.873170 9.478932 7.302785 5.134685 9.839491 3.760572 6.059101 2.458630 3.771464 1.403973 2.850023 4.326970 2.490270 4.949914 4.917972 0.000000 5.121176 6.161711 11.491483 7.856315 6.030618 11.513853 5.135017 6.951567 2.476513 2.838948 3.784188 1.433092 4.321322 5.010815 6.547905 2.449017 4.282765 0.000000 6.160388 5.120036 11.403139 8.407905 6.241670 11.633630 5.134718 7.293999 2.476585 3.783804 2.840016 1.433011 5.007197 4.324547 6.549238 4.283304 2.448959 2.510557 0.000000 3.043898 3.748961 4.830488 2.375072 2.389305 4.286289 2.522550 1.488060 5.189172 4.541031 4.808277 6.600055 3.158679 3.542855 1.420432 5.523795 5.953885 7.301648 7.472238 0.000000 4.299040 6.443173 11.045108 7.223872 5.701185 10.953440 4.929648 6.457656 2.845543 2.452827 4.276922 2.462670 3.802779 5.200828 6.224541 1.423616 5.123007 1.400036 3.784821 6.849278 0.000000 6.440121 4.296085 10.863468 8.353436 6.130459 11.198543 4.928537 7.160121 2.845225 4.276493 2.453569 2.462316 5.196906 3.804837 6.226801 5.123347 1.423619 3.784641 1.400022 7.200776 4.924847 0.000000 3.695185 3.038877 4.180415 4.790999 4.286773 4.883270 2.456548 3.816581 5.134830 4.749932 4.494565 6.547417 3.488234 3.119002 1.410357 5.896450 5.488971 7.416655 7.255813 2.431445 7.143746 6.811427 0.000000 4.134944 4.722279 3.688949 2.758917 3.593407 2.881014 3.804271 2.463160 6.559709 5.885241 6.111383 7.982456 4.452562 4.755266 2.461693 6.812261 7.195233 8.677910 8.834345 1.406217 8.173574 8.495572 2.818238 0.000000 4.831859 4.892666 2.392876 4.163407 4.785479 2.439965 4.288968 3.771375 7.132997 6.537464 6.558621 8.576476 5.093713 5.120187 2.841784 7.528166 7.565720 9.344513 9.360275 2.437734 8.889860 8.921845 2.444685 1.411762 0.000000 4.650018 4.162060 2.773406 5.003245 5.060837 3.712646 3.759420 4.298252 6.516619 6.053976 5.860725 7.939094 4.699690 4.438502 2.452975 7.128424 6.804040 8.779587 8.647724 2.812246 8.431119 8.158827 1.407072 2.446008 1.416956 0.000000 6.172113 6.257722 1.393417 5.052728 6.059613 1.254811 5.784228 4.950145 8.628103 8.004624 8.037161 10.071537 6.545760 6.584969 4.336777 8.944258 9.003045 10.823194 10.848326 3.789567 10.325293 10.376426 3.832489 2.491492 1.495621 2.552323 0.000000 8.365060 8.140403 1.497271 7.466010 8.485268 2.752742 7.936803 7.397837 10.751772 10.179509 10.080630 12.185358 8.741221 8.620168 6.521441 11.120501 10.943121 12.972252 12.895463 6.189055 12.493321 12.335856 5.677102 4.936744 3.775211 4.270078 2.449548 0.000000 9.221386 8.683106 2.426325 8.762470 9.570914 4.242126 8.662592 8.558399 11.391942 10.901660 10.663495 12.795737 9.518575 9.234127 7.321410 11.872100 11.439423 13.624178 13.434500 7.238404 13.206752 12.819322 6.258439 6.113664 4.806623 4.903222 3.720265 1.524271 0.000000 2.536210 6.179743 9.484979 5.690199 4.731674 9.247841 4.088211 5.106723 3.441482 2.152672 4.642203 3.945258 2.667993 4.944319 5.037572 1.094749 5.880631 3.446148 5.377736 5.441310 2.200005 6.186414 5.981683 6.619816 7.364763 7.085433 8.704667 10.866635 11.668012 0.000000 6.174455 2.530903 9.190256 7.528218 5.424562 9.644571 4.086136 6.268668 3.440856 4.641912 2.152466 3.944724 4.940680 2.667627 5.041286 5.880736 1.094816 5.377284 3.446054 6.035668 6.186180 2.199873 5.419491 7.157794 7.417727 6.630154 8.787955 10.614833 11.054639 6.788142 0.000000 6.196721 7.081861 12.572066 8.869741 7.021653 12.605015 6.204147 7.989085 3.467028 3.935182 4.664556 2.185410 5.417532 5.983401 7.627103 3.445323 4.922865 1.096236 2.741228 8.381255 2.170587 4.134588 8.476317 9.763094 10.432885 9.849168 11.914009 14.055600 14.687368 4.358078 6.004967 0.000000 7.081127 6.195363 12.491282 9.362508 7.203945 12.714691 6.203933 8.289183 3.467134 4.664071 3.936257 2.185440 5.979836 5.420768 7.628276 4.923344 3.445378 2.741355 1.096242 8.530508 4.134765 2.170722 8.335782 9.902615 10.447049 9.731674 11.936901 13.984690 14.511376 6.005372 4.358091 2.514557 0.000000 4.954062 7.515805 11.834797 7.848981 6.510062 11.677478 5.898028 7.209132 3.939925 3.438504 5.371324 3.455255 4.669937 6.265902 7.125935 2.181989 6.193268 2.167364 4.674270 7.667410 1.094435 5.902708 8.045832 8.950514 9.696030 9.288444 11.095368 13.256904 13.988835 2.530522 7.264651 2.503290 4.842053 0.000000 7.512523 4.949860 11.599141 9.274328 7.030325 11.995533 5.896692 8.077135 3.939628 5.370917 3.439132 3.454985 6.261978 4.671383 7.128606 6.193656 2.182079 4.674227 2.167350 8.101764 5.902797 1.094459 7.635527 9.357117 9.736611 8.944691 11.161249 13.050651 13.479531 7.264925 2.530377 4.842042 2.503478 6.831618 0.000000 4.058716 2.905721 4.831182 5.754383 4.969785 5.849272 2.641302 4.698936 4.904746 4.691977 4.213175 6.237255 3.655800 2.994058 2.157738 5.860290 5.094258 7.155964 6.850931 3.418227 6.998085 6.370489 1.093205 3.911348 3.439068 2.175548 4.723754 6.298730 6.654833 6.061240 5.014439 8.172851 7.906804 7.924231 7.152213 0.000000 4.757492 5.628061 4.052601 2.429745 3.879093 2.563629 4.690296 2.650219 7.329477 6.597365 6.947177 8.719083 5.197500 5.646866 3.450426 7.422469 8.028110 9.346658 9.598703 2.171828 8.779788 9.297622 3.911910 1.093722 2.176795 3.439144 2.687168 5.064757 6.404967 7.148178 8.001580 10.420744 10.647725 9.497793 10.158331 5.004969 0.000000 5.546171 4.784815 2.414767 6.067446 6.133796 4.023866 4.633794 5.390448 7.271606 6.873671 6.562093 8.659834 5.579727 5.176891 3.444354 7.943120 7.406986 9.525591 9.303131 3.904886 9.213697 8.755831 2.178149 3.432290 2.172611 1.092690 2.771183 3.824340 4.150112 7.911529 7.156904 10.575692 10.375522 10.069186 9.485457 2.518817 4.337323 0.000000 8.841771 8.318710 2.119121 7.501266 8.561796 2.671611 8.284253 7.492239 11.111679 10.599400 10.368980 12.549469 9.163735 8.887759 6.853215 11.589587 11.172228 13.388610 13.206585 6.389339 12.956321 12.584017 6.125263 5.088677 4.078105 4.742751 2.689628 1.104871 2.201410 11.372467 10.780484 14.470640 14.302148 13.748745 13.260278 6.815089 5.072830 4.420206 0.000000 8.401391 8.755909 2.118352 7.445268 8.700020 2.707819 8.277389 7.531029 11.093706 10.392351 10.545720 12.527669 8.928057 9.107435 6.858839 11.224471 11.505092 13.213080 13.336150 6.407869 12.624426 12.875259 6.120574 5.106838 4.088570 4.741566 2.707980 1.104893 2.201696 10.865449 11.263005 14.304310 14.418288 13.319583 13.648490 6.800925 5.096350 4.410715 1.789531 0.000000 10.242727 9.752713 3.397770 9.618743 10.546736 4.881115 9.741195 9.500208 12.485312 11.976965 11.756850 13.892883 10.580584 10.320740 8.383137 12.928426 12.525507 14.712684 14.534269 8.226941 14.273964 13.910202 7.350892 7.040493 5.789462 5.983985 4.579527 2.162322 1.105160 12.693398 12.122305 15.778935 15.612507 15.040982 14.560446 7.759940 7.224070 5.253828 2.549671 2.549846 0.000000 8.940437 8.698137 2.683138 8.907816 9.661126 4.678865 8.517759 8.657309 11.175718 10.635986 10.529346 12.555215 9.280218 9.149912 7.238257 11.542639 11.350432 13.322439 13.238599 7.285932 12.864472 12.692926 6.099501 6.256372 4.910358 4.815227 4.009350 2.179546 1.103407 11.306824 11.034037 14.375772 14.298067 13.609374 13.383983 6.391706 6.649481 3.973905 3.116104 2.550956 1.789666 0.000000 9.355508 8.257376 2.683187 8.953778 9.536042 4.656826 8.524211 8.622788 11.193471 10.838381 10.352094 12.576925 9.507119 8.930954 7.232597 11.898112 11.012588 13.496613 13.107953 7.268999 13.190467 12.397165 6.104126 6.240757 4.901020 4.816221 3.996096 2.178722 1.103358 11.795060 10.540615 14.541370 14.180859 14.029881 12.987584 6.406972 6.630460 3.984597 2.549284 3.115709 1.789676 1.791398 0.000000 C21H14N2O6 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 0 376.2344999999997 AuxInfo=1/0/N:29,28,21,22,18,19,16,17,26,23,24,12,25,10,11,15,20,9,13,14,27,7,8,1,2,6,4,5,3/E:(3,4)(5,6)(7,8)(14,15)(19,20)(24,25)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1,28.1/rA:43O1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s9;s1s7s10;s2s7s11;s7;s10;s11;s12;s12;s8s15;s16s18;s17s19;s15;s20;s24;s23s25;s3s6s25;s3;s28;s16;s17;s18;s19;s21;s22;s23;s24;s26;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3917802 0.0792591 0.0735701 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= 20503 NPrTT= 107604 LenC2= 15928 LenP2D= 49349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.92D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 43 MxSgA2= 43. 1 Closed 1 0 1 -1367.08945740680 -1365.93686928901 1.152588117794 -1366.20622053155 -0.269351242543 -1364.82546777307 1.380752758481 -1367.67891973861 -2.853451965537 -1367.63206519061 0.046854547992 -1367.66199220912 -0.029927018501 -1367.74288911178 -0.080896902666 -1367.75591768467 -0.013028572883 -1367.75839185578 -0.002474171114 -1367.75853854667 -0.000146690892 -1367.75855645205 -0.000017905377 -1367.75873614006 -0.000179688008 -1367.75873775055 -0.000001610490 -1367.75872728144 0.000010469102 -1367.75874943474 -0.000022153294 -1367.75875238549 -0.000002950749 -1367.75875289304 -0.000000507558 -1367.75875290150 -0.000000008457 -1367.75875290212 -0.000000000617 -1367.75875290224 -0.000000000126 -1367.75875290225 -0.000000000010 -1367.75875290 22 1.361470894152e+03 -8.364998214162e+03 3.050212804721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326344 IEndB= 326344 NGot= 939524096 MDV= 939315835 LenX= 939315835 LenY= 939214270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 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= 650000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 1.18D+03 2.11D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 8.98D+02 7.52D+00. 129 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 2.63D+00 1.05D-01. 129 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 2.40D-03 4.17D-03. 114 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 7.74D-07 5.50D-05. 33 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 8.77D-11 9.08D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 1.52D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 666 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.410 -3.151 255.542 0.955 -26.343 171.372 792.746 -46.642 624.179 -2.266 -93.155 349.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7657.900S 2018-04-24T08:33:45.000+02:00 -18.81694 -18.80367 -18.80318 -18.77035 -18.76478 -18.76448 -14.21543 -14.07677 -10.04138 -10.03333 -10.03331 -9.99397 -9.98842 -9.96599 -9.95332 -9.95255 -9.94951 -9.94682 -9.94642 -9.94517 -9.94345 -9.94245 -9.94178 -9.94160 -9.93876 -9.93837 -9.93657 -9.93618 -9.90380 -1.11416 -1.01799 -0.99066 -0.97032 -0.95803 -0.94043 -0.88748 -0.83542 -0.82123 -0.78032 -0.75839 -0.75052 -0.72512 -0.70812 -0.70345 -0.69807 -0.65568 -0.63600 -0.62927 -0.59896 -0.58966 -0.58687 -0.57401 -0.56548 -0.52394 -0.52095 -0.51782 -0.49600 -0.48717 -0.47413 -0.47093 -0.46521 -0.45860 -0.45291 -0.44552 -0.43978 -0.43402 -0.42564 -0.41769 -0.41423 -0.40756 -0.40490 -0.39426 -0.39414 -0.38368 -0.37743 -0.37717 -0.37185 -0.36736 -0.36439 -0.36307 -0.35666 -0.35316 -0.35014 -0.33274 -0.32836 -0.32412 -0.31454 -0.31208 -0.28727 -0.27477 -0.27246 -0.27019 -0.26540 -0.25848 -0.25502 -0.24696 -0.24371 -0.24034 -0.23535 -0.22842 -0.22646 -0.14100 -0.13085 -0.10575 -0.07730 -0.07064 -0.05992 -0.04604 -0.01548 0.01853 0.03379 0.03453 0.05159 0.07822 0.08056 0.08586 0.08958 0.09716 0.09930 0.10188 0.10803 0.11470 0.12573 0.12673 0.13025 0.13760 0.13990 0.14614 0.15322 0.15495 0.15528 0.16803 0.17159 0.17657 0.17865 0.18136 0.18181 0.18831 0.19085 0.19607 0.20062 0.20938 0.21164 0.22150 0.22685 0.23161 0.23367 0.23527 0.24260 0.24827 0.25824 0.26261 0.26516 0.26927 0.27159 0.27392 0.27800 0.28127 0.28245 0.28592 0.29446 0.29945 0.30455 0.31427 0.31741 0.32295 0.32663 0.32892 0.33266 0.33898 0.34118 0.34600 0.34732 0.34948 0.35277 0.35758 0.36352 0.36755 0.37098 0.37225 0.37812 0.38010 0.38724 0.39784 0.40010 0.40460 0.40901 0.41477 0.42327 0.43076 0.43860 0.44806 0.45029 0.45859 0.47307 0.47454 0.48101 0.48372 0.49013 0.49544 0.49705 0.50667 0.51689 0.52736 0.53045 0.53412 0.54934 0.55532 0.57922 0.58578 0.59174 0.59357 0.59662 0.61229 0.61614 0.62101 0.63237 0.64659 0.65115 0.65318 0.67046 0.67648 0.68017 0.68854 0.69751 0.70916 0.72044 0.73023 0.75113 0.76581 0.77738 0.78760 0.79548 0.81554 0.82059 0.82991 0.84264 0.84732 0.85740 0.86082 0.86574 0.88606 0.89595 0.91320 0.92215 0.92680 0.93991 0.94875 0.95760 0.96434 0.97114 0.98061 0.98398 0.99209 0.99322 1.00541 1.02462 1.04063 1.05252 1.05667 1.06555 1.07218 1.09199 1.09983 1.11559 1.13797 1.14815 1.15321 1.16836 1.17363 1.17870 1.20001 1.22870 1.24347 1.25521 1.26684 1.28695 1.33342 1.41061 1.41229 1.45256 1.46483 1.51432 1.60554 1.66139 1.70773 1.73809 1.74611 1.75490 22.21827 22.32307 22.46083 22.47442 22.48493 22.49483 22.55308 22.56955 22.58322 22.58692 22.58825 22.59348 22.61045 22.64925 22.66661 22.67283 22.69910 22.71014 22.74625 22.75917 22.77876 31.34643 31.53624 41.45939 41.50334 41.54367 41.54630 41.55295 41.56575 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 O O O O O O N N 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 -0.206883 -0.209502 -0.286130 -0.181901 -0.193708 -0.240315 -0.348052 0.020263 0.139108 0.213326 0.192764 0.449914 0.017653 0.014824 0.421285 -0.360877 -0.360901 -0.434077 -0.433951 0.300849 -0.232853 -0.233659 -0.286273 -0.510754 0.267613 -0.349340 0.182873 -0.222445 -0.673044 0.282036 0.280014 0.248139 0.248194 0.241009 0.240475 0.260682 0.317161 0.279358 0.234514 0.233946 0.216622 0.230688 0.231350 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 29 O O O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.206883 -0.209502 -0.286130 -0.181901 -0.193708 -0.240315 -0.348052 0.020263 0.139108 0.213326 0.192764 0.449914 0.017653 0.014824 0.421285 -0.078842 -0.080886 -0.185938 -0.185756 0.300849 0.008157 0.006816 -0.025590 -0.193593 0.267613 -0.069982 0.182873 0.246016 0.005617 0.00000 1.19442710e+00 -2.04849362e+00 -1.47548366e+00 4.28409689e+02 -3.15149364e+00 2.55541985e+02 9.55082986e-01 -2.63433755e+01 1.71372077e+02 -8.2834 -5.2581 -2.7493 -0.0006 0.0005 0.0010 16.1826 26.1679 28.8545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1333 26.1656 28.8326 32.4085 54.2332 64.0855 74.5797 77.3912 101.7581 117.8579 139.4542 159.3894 166.7751 174.0099 178.8294 189.6069 235.3148 248.2268 276.7890 292.1022 310.7189 328.6296 358.8433 363.4941 376.4758 396.6983 417.9625 421.0969 422.4703 443.6008 469.6024 480.9885 515.3371 523.2625 540.0913 543.4285 569.2069 589.7147 614.0735 647.6770 663.6006 682.3659 686.5329 717.1129 735.1027 735.5663 744.9007 771.3169 784.2694 788.0069 797.7554 798.9786 800.9427 825.3851 846.0179 865.0801 886.1934 895.4661 942.1041 948.2307 963.6820 967.6598 989.4917 1003.3040 1008.4237 1022.6631 1028.3724 1060.6751 1077.3626 1087.6319 1098.6352 1113.1388 1131.4352 1136.8060 1147.2674 1157.2545 1191.6518 1194.8131 1209.3508 1228.9104 1229.9609 1250.8486 1253.7513 1265.0682 1274.0595 1324.0285 1360.2782 1369.5493 1384.1513 1386.8414 1401.5769 1411.3054 1414.6685 1429.8052 1439.5842 1459.1530 1464.1540 1473.1548 1485.7684 1491.9561 1519.3632 1567.9032 1581.9242 1583.4197 1590.4057 1612.2956 1623.9859 1626.3295 1634.6926 2996.7121 3012.8167 3071.7162 3093.3513 3108.4103 3133.2611 3134.8737 3154.2756 3155.1978 3168.3946 3171.5109 3172.3395 3178.0489 3189.4452 4.6565 6.7809 4.7824 4.9786 12.2349 4.1229 6.5858 6.1366 3.6130 11.5182 4.7580 5.2795 5.4029 4.3839 7.1100 5.1355 3.9442 1.3335 6.0651 6.6378 7.7674 8.5710 8.2443 4.1519 7.4684 10.2222 5.4551 6.0153 4.7495 5.7083 3.3588 6.8734 4.9676 6.4047 6.1082 6.8890 6.9419 5.9226 3.5724 7.3885 7.3359 9.5939 7.2835 3.2086 5.4137 6.0164 4.4834 10.5727 6.3505 2.2773 1.1179 1.5126 4.7494 4.4210 1.6550 2.3461 4.2916 6.1303 6.2034 1.3547 1.4916 1.4545 1.3883 1.3766 1.3990 2.3226 3.5916 2.9741 1.8286 5.7355 3.8271 2.2404 2.2890 1.4721 1.6182 1.6541 1.2857 1.5329 4.9745 2.3511 2.5174 1.1294 2.7695 3.9117 1.5855 2.9286 1.4252 6.1369 6.2886 4.1839 1.2688 6.5164 5.7333 2.1187 8.6190 2.6091 1.0402 1.0621 1.1140 2.8964 4.8563 9.7053 7.8328 7.1691 7.7728 8.7444 11.0509 8.7933 7.8946 1.0358 1.0582 1.1066 1.0985 1.1029 1.0887 1.0881 1.0916 1.0916 1.0897 1.0985 1.0983 1.0921 1.0970 0.0007 0.0027 0.0023 0.0031 0.0212 0.0100 0.0216 0.0217 0.0220 0.0943 0.0545 0.0790 0.0885 0.0782 0.1340 0.1088 0.1287 0.0484 0.2738 0.3337 0.4418 0.5454 0.6255 0.3232 0.6237 0.9478 0.5615 0.6284 0.4994 0.6618 0.4364 0.9369 0.7773 1.0332 1.0498 1.1986 1.3252 1.2135 0.7937 1.8261 1.9033 2.6320 2.0226 0.9722 1.7236 1.9179 1.4657 3.7060 2.3014 0.8331 0.4192 0.5689 1.7951 1.7745 0.6979 1.0345 1.9858 2.8962 3.2440 0.7176 0.8162 0.8024 0.8009 0.8164 0.8382 1.4312 2.2379 1.9714 1.2505 3.9974 2.7216 1.6356 1.7264 1.1209 1.2549 1.3052 1.0757 1.2893 4.2865 2.0920 2.2438 1.0412 2.5649 3.6884 1.5163 3.0249 1.5538 6.7819 7.0985 4.7411 1.4685 7.6472 6.7603 2.5520 10.5241 3.2730 1.3138 1.3580 1.4489 3.7986 6.6051 14.0572 11.5489 10.5903 11.5836 13.3928 17.1717 13.7032 12.4294 5.4807 5.6594 6.1516 6.1930 6.2785 6.2972 6.3002 6.3991 6.4030 6.4453 6.5098 6.5124 6.4987 6.5747 1.1851 2.0804 0.6833 0.6045 0.1693 0.8304 0.4667 0.2749 0.0380 1.2314 0.6680 2.4809 3.8895 6.6168 2.5644 4.1601 0.0056 1.1727 9.2904 6.7441 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