Gaussian 09 GINC-KIMIK2029 CBGUSER 000298641 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2454999999998 0 1 AuxInfo=1/0/N:14,24,23,21,22,19,20,12,13,17,18,15,16,10,11,8,9,7,4,6,2,5,3,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.1/rA:42O1CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s1s2;s5;s4;s6;s10;s11s12;s8;s7;s7;s9;s9;s15;s16;s17;s18;s19s20;s21s22;s2;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30888.inp" -scrdir="/scratch/" chk=000298641.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 000298641 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 3 4 8 25 5 7 6 10 6 9 11 15 16 14 17 18 12 26 13 27 13 28 29 30 31 32 19 33 20 34 21 35 22 36 23 37 23 38 24 39 24 40 41 42 1.2068 1.5299 1.5163 1.5293 1.1181 1.36 1.4667 1.4267 1.3846 1.4785 1.4658 1.3882 1.4034 1.4045 1.5025 1.4049 1.405 1.4068 1.0865 1.4053 1.0887 1.396 1.0889 1.0892 1.0969 1.0989 1.1012 1.3968 1.0948 1.3971 1.0887 1.3969 1.0904 1.3968 1.0887 1.3987 1.0889 1.3988 1.0886 1.3987 1.0889 1.3988 1.0885 1.0881 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 5 2 2 6 3 3 6 4 4 5 3 3 15 1 1 2 5 5 17 4 4 12 6 6 13 10 10 13 11 11 12 8 8 8 30 30 31 7 7 19 7 7 20 9 9 21 9 9 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 4 8 25 8 25 25 5 7 7 6 10 10 6 9 9 5 11 11 15 16 16 2 14 14 17 18 18 12 26 26 13 27 27 13 28 28 12 29 29 30 31 32 31 32 32 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 23 38 38 24 39 39 24 40 40 20 41 41 22 42 42 102.4744 114.1665 108.6939 110.6759 110.4163 110.1647 111.0639 120.8993 127.982 108.9394 130.0535 121.0066 109.167 127.5949 123.2374 108.3479 120.4378 131.214 120.4313 119.6793 119.8879 123.3421 122.101 114.5568 120.0516 120.2198 119.7285 118.2016 121.5374 120.2606 118.3963 120.8995 120.7026 120.9577 119.2532 119.7887 120.9944 119.2653 119.7402 112.6593 111.1716 110.9431 107.5097 107.5142 106.769 119.8952 119.6674 120.4374 119.8786 119.9157 120.2039 119.9617 119.7225 120.3158 119.9627 119.8832 120.1521 120.2063 119.7587 120.0349 120.1805 119.8392 119.9797 120.2189 119.7861 119.9948 120.216 119.8436 119.9404 119.9496 120.0365 120.0135 119.9113 120.0414 120.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 4 4 8 8 25 25 3 3 8 8 25 25 3 3 4 4 25 25 2 2 7 7 2 2 5 5 2 2 10 10 2 2 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 16 16 3 3 15 15 1 1 1 2 2 2 5 5 18 18 5 5 17 17 4 4 26 26 6 6 27 27 10 10 28 28 7 7 33 33 7 7 34 34 9 9 35 35 9 9 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 7 5 7 5 7 6 10 6 10 6 10 1 14 1 14 1 14 6 9 6 9 15 16 15 16 5 11 5 11 12 26 12 26 4 11 4 11 17 18 17 18 13 27 13 27 19 33 19 33 20 34 20 34 30 31 32 30 31 32 21 35 21 35 22 36 22 36 13 28 13 28 12 29 12 29 11 29 11 29 23 37 23 37 23 38 23 38 24 39 24 39 24 40 24 40 20 41 20 41 19 41 19 41 22 42 22 42 21 42 21 42 -0.5379 -178.0496 -120.2488 62.2396 116.3358 -61.1759 -0.0142 179.7416 122.1022 -58.142 -115.6474 64.1084 26.0677 -153.8173 -88.9179 91.1971 148.6847 -31.2004 0.8704 -178.8273 178.1614 -1.5363 -76.2753 104.162 106.671 -72.8917 0.5092 -179.3094 -179.2727 0.9087 179.787 0.014 -0.4825 179.7445 -0.8681 178.924 178.8456 -1.3623 -52.6378 127.2526 127.7036 -52.406 -0.681 178.855 179.5479 -0.9161 -179.9605 -0.0434 -0.3987 179.5183 -179.9487 0.5443 0.4862 -179.0208 133.2871 -105.961 12.6926 -46.8263 73.9256 -167.4208 -179.7863 0.2958 0.3227 -179.5952 179.9461 -0.5686 -0.1631 179.3222 -0.1353 -179.887 179.6408 -0.111 0.0683 179.924 -179.4687 0.387 0.349 -179.506 -179.9006 0.2444 0.0512 179.9483 -179.8652 0.0319 -0.2266 -179.9591 179.279 -0.4536 -0.2137 179.8942 179.7037 -0.1884 -0.1062 179.8284 -179.5902 0.3444 0.2094 -179.9994 -179.6874 0.1038 -0.1212 -179.9125 179.611 -0.1803 -0.0561 -179.9609 179.8358 -0.0691 0.2166 -179.8786 -179.718 0.1869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14520 LenP2D= 46332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.53D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00137 0.00502 0.00845 0.01041 0.01377 0.01517 0.01675 0.01768 0.01848 0.01965 0.02015 0.02043 0.02057 0.02060 0.02076 0.02081 0.02086 0.02089 0.02104 0.02107 0.02111 0.02113 0.02114 0.02116 0.02119 0.02120 0.02126 0.02148 0.02164 0.02183 0.02192 0.02512 0.02707 0.02872 0.04657 0.05709 0.06902 0.07051 0.07374 0.13879 0.15633 0.15937 0.15963 0.15989 0.15997 0.15999 0.16000 0.16000 0.16002 0.16003 0.16005 0.16015 0.16042 0.16058 0.16144 0.16261 0.16493 0.20835 0.21849 0.21999 0.22006 0.22014 0.22020 0.22756 0.22894 0.23613 0.24081 0.24805 0.24884 0.24988 0.25348 0.25634 0.27113 0.28347 0.30294 0.31513 0.31776 0.32430 0.33614 0.33797 0.33910 0.34143 0.34710 0.34802 0.34904 0.34930 0.34942 0.34949 0.34964 0.34976 0.34991 0.35014 0.35042 0.35230 0.35270 0.35819 0.36482 0.36796 0.36900 0.37747 0.41583 0.41683 0.41757 0.41885 0.42011 0.43664 0.45170 0.45286 0.45503 0.45648 0.45884 0.45993 0.46066 0.46231 0.46655 0.47305 0.51445 0.55545 0.94826 RFO step: Lambda=-3.98421155D-08. 1 2 3 0.00084849 0.00000117 0.00000000 0.00000113 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.37014 2.89452 2.89424 2.95294 2.09134 2.62651 2.79372 2.69596 2.65280 2.79561 2.80833 2.67026 2.69371 2.69760 2.87936 2.68755 2.68703 2.68247 2.07121 2.67431 2.06882 2.67572 2.07031 2.07078 2.08758 2.09369 2.08044 2.66637 2.06794 2.66189 2.06744 2.66525 2.06947 2.66970 2.07155 2.67117 2.07103 2.67466 2.07089 2.67462 2.07071 2.67247 2.07104 2.07049 2.07076 1.80312 1.99658 1.94881 1.87416 1.95530 1.88499 1.91640 2.12296 2.24122 1.88961 2.28124 2.11140 1.90615 2.22938 2.14683 1.90313 2.09750 2.28255 2.12193 2.10798 2.05201 2.13262 2.13289 2.01764 2.09633 2.11650 2.07001 2.07287 2.12252 2.08776 2.07394 2.10576 2.10346 2.10223 2.09019 2.09075 2.10803 2.08915 2.08601 1.94291 1.90744 1.92540 1.86349 1.91886 1.90438 2.11601 2.09342 2.07302 2.11493 2.08275 2.08532 2.10617 2.07682 2.10015 2.10636 2.08513 2.09133 2.10092 2.08728 2.09496 2.10230 2.08596 2.09488 2.09950 2.08881 2.09487 2.09794 2.08960 2.09565 2.08012 2.10145 2.10161 2.08631 2.09867 2.09819 0.10312 -2.96703 -1.92815 1.28489 2.20758 -0.86257 -0.09930 3.08954 2.01695 -1.07739 -2.19933 0.98951 0.51786 -2.63361 -1.47196 1.65975 2.69943 -0.45205 -0.06918 3.02941 2.99477 -0.18983 -0.57737 2.50878 2.65005 -0.54698 0.06364 -3.07751 -3.11972 0.02231 3.08976 -0.06114 0.00049 3.13278 0.00313 -3.13897 -3.09791 0.04318 -0.89857 2.27159 2.19459 -0.91843 -0.02493 3.10818 3.11721 -0.03286 3.10136 -0.08220 0.01350 3.11312 -3.10111 0.01951 -0.01280 3.10783 2.32075 -1.90830 0.18551 -0.81096 1.24318 -2.94620 -3.12340 0.00829 -0.00962 3.12207 3.12877 -0.04183 0.01532 3.12791 -0.02018 3.12834 3.13053 -0.00414 0.00538 -3.13753 -3.12775 0.01253 0.01743 -3.12286 -3.13109 0.01181 -0.00570 3.12763 -3.10580 0.02752 0.00430 3.13607 -3.11630 0.01548 -0.00013 3.13737 -3.13169 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0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00033 0.00010 0.00045 0.00022 0.00035 0.00012 -0.00035 -0.00014 -0.00043 -0.00022 -0.00043 -0.00023 -0.00022 -0.00039 -0.00016 -0.00032 -0.00011 -0.00028 -0.00019 -0.00027 0.00005 -0.00003 0.00064 0.00064 0.00037 0.00037 0.00025 0.00017 0.00007 -0.00002 -0.00027 -0.00009 -0.00003 0.00014 -0.00004 0.00006 0.00003 0.00013 -0.00017 -0.00014 -0.00026 -0.00023 0.00001 0.00003 -0.00010 -0.00007 0.00008 0.00023 0.00007 0.00023 -0.00004 -0.00006 -0.00004 -0.00006 -0.00083 -0.00082 -0.00071 -0.00067 -0.00065 -0.00054 0.00003 0.00004 0.00000 0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00009 0.00012 -0.00008 -0.00006 0.00004 -0.00007 0.00002 -0.00009 -0.00010 0.00002 -0.00012 -0.00001 -0.00004 0.00003 -0.00020 -0.00012 -0.00002 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00010 -0.00009 0.00005 0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00016 0.00003 -0.00002 -0.00026 0.00004 0.00000 -0.00003 -0.00004 -0.00003 -0.00009 0.00007 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00004 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00006 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00011 0.00026 -0.00026 0.00002 -0.00006 0.00012 -0.00005 -0.00002 0.00008 -0.00005 0.00003 0.00007 -0.00009 0.00003 0.00010 -0.00012 0.00000 0.00005 -0.00004 -0.00005 -0.00008 0.00013 -0.00004 -0.00004 0.00008 -0.00001 0.00009 -0.00008 -0.00005 -0.00009 0.00014 0.00005 -0.00006 0.00001 -0.00003 0.00006 -0.00002 -0.00037 0.00023 -0.00010 -0.00004 -0.00004 0.00033 0.00003 0.00001 -0.00004 0.00001 0.00005 -0.00006 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00005 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00016 -0.00004 -0.00020 -0.00040 -0.00020 -0.00040 -0.00013 -0.00006 0.00009 0.00017 0.00013 0.00020 0.00054 0.00032 0.00032 0.00010 0.00048 0.00025 -0.00013 -0.00006 0.00010 0.00016 0.00058 0.00061 0.00033 0.00037 0.00006 -0.00009 0.00000 -0.00015 -0.00005 0.00006 0.00003 0.00014 0.00005 0.00022 -0.00002 0.00015 -0.00063 -0.00054 -0.00055 -0.00046 0.00013 0.00019 -0.00006 0.00000 0.00009 0.00014 0.00005 0.00010 -0.00009 -0.00013 -0.00006 -0.00009 -0.00337 -0.00350 -0.00300 -0.00315 -0.00328 -0.00278 0.00001 0.00013 -0.00008 0.00004 -0.00003 0.00009 0.00006 0.00018 0.00011 0.00011 0.00000 0.00000 0.00001 -0.00006 -0.00005 -0.00012 -0.00013 -0.00006 -0.00013 -0.00006 0.00000 0.00003 -0.00005 -0.00002 0.00001 0.00003 0.00005 0.00006 0.00004 0.00002 -0.00008 -0.00010 0.00000 -0.00002 -0.00013 -0.00014 -0.00005 -0.00004 -0.00008 -0.00008 0.00004 0.00004 0.00003 0.00003 0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00002 -0.00002 0.00000 2.37029 2.89455 2.89422 2.95267 2.09138 2.62650 2.79368 2.69592 2.65276 2.79552 2.80840 2.67028 2.69370 2.69761 2.87938 2.68751 2.68699 2.68247 2.07122 2.67428 2.06882 2.67574 2.07031 2.07077 2.08765 2.09366 2.08039 2.66636 2.06795 2.66187 2.06743 2.66526 2.06948 2.66971 2.07155 2.67114 2.07103 2.67465 2.07089 2.67461 2.07071 2.67247 2.07103 2.07048 2.07076 1.80313 1.99667 1.94870 1.87441 1.95504 1.88500 1.91634 2.12308 2.24117 1.88959 2.28131 2.11134 1.90618 2.22945 2.14673 1.90316 2.09760 2.28243 2.12192 2.10802 2.05197 2.13257 2.13280 2.01777 2.09629 2.11647 2.07008 2.07286 2.12261 2.08768 2.07389 2.10567 2.10360 2.10228 2.09013 2.09075 2.10800 2.08921 2.08598 1.94254 1.90767 1.92531 1.86345 1.91883 1.90471 2.11604 2.09343 2.07297 2.11494 2.08279 2.08527 2.10612 2.07683 2.10019 2.10632 2.08512 2.09138 2.10092 2.08724 2.09500 2.10232 2.08594 2.09488 2.09949 2.08882 2.09487 2.09792 2.08962 2.09565 2.08010 2.10148 2.10160 2.08634 2.09866 2.09818 0.10328 -2.96707 -1.92835 1.28449 2.20738 -0.86297 -0.09943 3.08948 2.01705 -1.07723 -2.19920 0.98971 0.51841 -2.63329 -1.47164 1.65985 2.69990 -0.45179 -0.06931 3.02934 2.99486 -0.18967 -0.57680 2.50939 2.65038 -0.54662 0.06370 -3.07760 -3.11972 0.02216 3.08971 -0.06108 0.00052 3.13293 0.00318 -3.13875 -3.09793 0.04333 -0.89921 2.27104 2.19404 -0.91890 -0.02480 3.10838 3.11715 -0.03285 3.10145 -0.08206 0.01355 3.11323 -3.10120 0.01939 -0.01285 3.10773 2.31738 -1.91180 0.18251 -0.81411 1.23990 -2.94898 -3.12339 0.00842 -0.00970 3.12211 3.12874 -0.04174 0.01538 3.12809 -0.02007 3.12845 3.13053 -0.00414 0.00538 -3.13759 -3.12781 0.01241 0.01730 -3.12292 -3.13122 0.01175 -0.00570 3.12766 -3.10586 0.02750 0.00431 3.13610 -3.11625 0.01554 -0.00009 3.13739 -3.13177 0.00571 -0.01130 3.12953 -3.12391 0.01693 -0.00329 -3.14064 -3.13661 0.00922 0.00397 3.14133 -3.12777 0.00959 0.00441 -3.14053 -3.13306 0.00519 0.00125 -3.13700 -3.13958 0.00535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000011 0.006106 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.874887e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 3 4 8 25 5 7 6 10 6 9 11 15 16 14 17 18 12 26 13 27 13 28 29 30 31 32 19 33 20 34 21 35 22 36 23 37 23 38 24 39 24 40 41 42 1.2542 1.5317 1.5316 1.5626 1.1067 1.3899 1.4784 1.4266 1.4038 1.4794 1.4861 1.413 1.4254 1.4275 1.5237 1.4222 1.4219 1.4195 1.096 1.4152 1.0948 1.4159 1.0956 1.0958 1.1047 1.1079 1.1009 1.411 1.0943 1.4086 1.094 1.4104 1.0951 1.4127 1.0962 1.4135 1.0959 1.4154 1.0959 1.4153 1.0958 1.4142 1.0959 1.0957 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 8 2 2 5 2 2 6 3 3 6 4 4 5 3 3 15 1 1 2 5 5 17 4 4 12 6 6 13 10 10 13 11 11 12 8 8 8 30 30 31 7 7 19 7 7 20 9 9 21 9 9 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 4 8 25 8 25 25 5 7 7 6 10 10 6 9 9 5 11 11 15 16 16 2 14 14 17 18 18 12 26 26 13 27 27 13 28 28 12 29 29 30 31 32 31 32 32 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 23 38 38 24 39 39 24 40 40 20 41 41 22 42 42 103.3111 114.3958 111.6586 107.3812 112.0305 108.0018 109.8017 121.6364 128.4123 108.2668 130.7054 120.9742 109.2146 127.7339 123.0043 109.0415 120.1781 130.7804 121.5775 120.7782 117.5717 122.19 122.2053 115.6021 120.1111 121.2666 118.6026 118.7667 121.6115 119.6197 118.8279 120.6509 120.5194 120.4491 119.7589 119.7909 120.7812 119.6995 119.5193 111.3204 109.2882 110.3175 106.7704 109.9428 109.1129 121.2384 119.9439 118.775 121.1765 119.3326 119.4802 120.6745 118.9933 120.3298 120.6855 119.4694 119.8244 120.3736 119.5922 120.0326 120.4531 119.5167 120.0277 120.2925 119.6799 120.0271 120.2029 119.7255 120.0717 119.1821 120.4043 120.4132 119.5369 120.2452 120.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 4 4 8 8 25 25 3 3 8 8 25 25 3 3 4 4 25 25 2 2 7 7 2 2 5 5 2 2 10 10 2 2 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 16 16 3 3 15 15 1 1 1 2 2 2 5 5 18 18 5 5 17 17 4 4 26 26 6 6 27 27 10 10 28 28 7 7 33 33 7 7 34 34 9 9 35 35 9 9 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 7 7 7 7 6 6 6 6 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 5 7 5 7 5 7 6 10 6 10 6 10 1 14 1 14 1 14 6 9 6 9 15 16 15 16 5 11 5 11 12 26 12 26 4 11 4 11 17 18 17 18 13 27 13 27 19 33 19 33 20 34 20 34 30 31 32 30 31 32 21 35 21 35 22 36 22 36 13 28 13 28 12 29 12 29 11 29 11 29 23 37 23 37 23 38 23 38 24 39 24 39 24 40 24 40 20 41 20 41 19 41 19 41 22 42 22 42 21 42 21 5.9081 -169.9982 -110.4751 73.6186 126.4848 -49.4215 -5.6893 177.0175 115.563 -61.7302 -126.0123 56.6945 29.6714 -150.8948 -84.3371 95.0967 154.6657 -25.9005 -3.9638 173.5722 171.5874 -10.8765 -33.081 143.7427 151.8364 -31.3399 3.6462 -176.3284 -178.7469 1.2785 177.03 -3.503 0.0282 179.4952 0.1795 -179.8495 -177.497 2.4741 -51.4845 130.1522 125.7408 -52.6224 -1.4286 178.0859 178.603 -1.8825 177.6948 -4.7097 0.7733 178.3688 -177.6807 1.118 -0.7332 178.0654 132.969 -109.3375 10.6291 -46.4647 71.2288 -168.8046 -178.9578 0.475 -0.5513 178.8815 179.2653 -2.3968 0.878 179.2159 -1.156 179.2405 179.3662 -0.2374 0.308 -179.767 -179.2071 0.7179 0.9986 -178.9266 -179.398 0.6768 -0.3265 179.1999 -177.9494 1.577 0.2462 179.6836 -178.5507 0.8867 -0.0075 179.7578 -179.4327 0.3327 -0.6474 179.3101 -178.9795 0.978 -0.1858 -179.943 -179.7101 0.5327 0.2252 179.9824 -179.2093 0.5479 0.2516 -179.9389 -179.5129 0.2965 0.0737 -179.7358 -179.8837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2454999999998 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3.216178 5.035909 0.000000 4.844168 3.741927 3.722115 2.461454 2.629828 1.413043 5.127637 4.635643 3.217024 2.859618 0.000000 5.029700 3.912007 4.760439 2.429730 4.280868 2.821230 6.211278 4.479534 5.367650 1.419502 2.461408 0.000000 5.386182 4.322283 4.730575 2.812752 3.865585 2.434724 6.192921 5.052300 4.620554 2.461093 1.415183 1.415929 0.000000 2.435511 2.611734 3.914988 3.399416 4.861003 4.630287 4.506490 1.523690 6.251958 3.618524 5.735000 4.956908 5.858011 0.000000 3.460113 3.113146 2.534660 4.560703 3.811917 4.842467 1.425448 3.277172 4.534849 5.779464 6.234180 6.985015 7.171981 4.121274 0.000000 4.962794 3.854618 2.526500 4.828788 3.138207 4.499897 1.427510 4.769386 3.220822 6.192964 5.694221 7.099431 6.887626 5.900567 2.439952 0.000000 4.767751 4.573045 3.215781 4.770249 2.520267 3.724021 3.440393 5.184538 1.422188 6.055534 4.348007 6.454423 5.727692 6.694839 4.514717 3.368540 0.000000 6.011265 4.865245 3.723205 4.533536 2.534533 3.219641 4.350117 6.000606 1.421916 5.618710 3.354312 5.681892 4.713559 7.388668 5.739649 4.035981 2.445542 0.000000 4.727026 4.489093 3.830257 5.941523 5.024676 6.167565 2.471615 4.613417 5.512799 7.155872 7.543672 8.369465 8.532684 5.279216 1.410984 2.818584 5.309414 6.632001 0.000000 5.914465 5.029401 3.822507 6.147263 4.532561 5.900011 2.470597 5.767816 4.492486 7.491348 7.101600 8.462712 8.292680 6.758411 2.817141 1.408609 4.375180 5.225870 2.439729 0.000000 6.103534 5.969211 4.581058 6.093952 3.818221 4.933948 4.643746 6.584965 2.461386 7.336900 5.314694 7.594663 6.704487 8.097260 5.681835 4.252015 1.410390 2.822675 6.267462 5.006867 0.000000 7.119819 6.197736 4.951359 5.913834 3.829949 4.569255 5.351681 7.247153 2.463327 6.984750 4.543440 6.955103 5.867606 8.681798 6.695432 4.795271 2.823985 1.412746 7.418900 5.761071 2.444732 0.000000 5.826875 5.297782 4.342650 6.628676 5.325900 6.622737 2.864956 5.714660 5.504674 7.920560 7.928265 9.036392 9.036900 6.506225 2.450683 2.451202 5.258457 6.424895 1.413520 1.415367 5.978859 7.023139 0.000000 7.164493 6.668854 5.304967 6.583532 4.335792 5.284681 5.479409 7.502441 2.849856 7.746291 5.403182 7.820006 6.771984 8.998147 6.676213 4.892994 2.450760 2.450716 7.263654 5.667413 1.415347 1.414212 6.827770 0.000000 3.297456 1.106690 2.195947 2.200458 3.190700 3.201973 2.886604 2.176111 4.599684 3.029548 4.486920 4.353552 4.935960 2.638794 3.193756 4.001599 5.399995 5.491453 4.422670 5.034811 6.764332 6.838670 5.219525 7.393091 0.000000 4.159512 2.986501 4.361445 2.187443 4.552889 3.465351 5.598351 3.241763 5.963339 1.096038 3.955536 2.180412 3.449572 3.152326 5.988372 6.721314 6.925006 6.617210 7.323085 7.931257 8.253832 8.001009 8.204940 8.734214 3.070563 0.000000 5.534928 4.579509 4.243167 3.457871 2.943039 2.184609 5.523189 5.480334 2.990668 3.954240 1.094772 3.454071 2.185140 6.689387 6.730030 5.878000 4.050660 2.802073 7.965019 7.257202 4.770157 3.774497 8.203275 4.662559 5.356933 5.050119 0.000000 5.837889 4.832887 5.801825 3.423869 5.374759 3.916704 7.234704 5.260767 6.452607 2.181524 3.449704 1.095562 2.178654 5.495900 7.937795 8.149535 7.533299 6.709899 9.320149 9.498645 8.654616 7.953478 10.034380 8.848000 5.164387 2.504997 4.353743 0.000000 6.371754 5.416293 5.760414 3.908474 4.788657 3.429549 7.209243 6.107385 5.336505 3.449195 2.177200 2.175922 1.095808 6.884549 8.228500 7.825633 6.412458 5.223442 9.579945 9.233819 7.240776 6.218690 10.038219 7.162689 6.021440 4.346530 2.514104 2.500194 0.000000 3.225185 2.794657 4.285892 3.181229 5.075025 4.561202 5.075153 2.183111 6.536515 3.012996 5.520783 4.329129 5.412958 1.104700 4.897205 6.404566 7.175711 7.529043 6.090182 7.354962 8.583947 8.883927 7.230601 9.356008 2.655886 2.296729 6.555272 4.726473 6.401222 0.000000 3.082002 2.951228 4.104531 4.039562 5.256074 5.240395 4.366757 2.159724 6.616909 4.393183 6.456146 5.790493 6.675300 1.107934 3.743292 5.698801 7.030259 7.754600 4.712834 6.375944 8.418750 9.033673 5.968959 9.332154 2.634710 3.897154 7.386114 6.348905 7.732096 1.776001 0.000000 2.581852 3.545241 4.741828 4.205083 5.619007 5.363793 5.293369 2.167616 6.941866 4.299646 6.374914 5.517523 6.429146 1.100920 4.773571 6.714956 7.239800 8.140519 5.854307 7.519993 8.614470 9.386575 7.160399 9.601483 3.716021 3.797489 7.304488 5.961806 7.398283 1.806108 1.799530 0.000000 2.707875 2.844287 2.764866 4.327806 4.076518 4.851719 2.187840 2.524627 5.008842 5.402064 6.238806 6.676708 7.023726 3.203914 1.094308 3.439292 5.012614 6.290656 2.162154 3.910920 6.269038 7.330993 3.432322 7.327320 2.970389 5.475550 6.852625 7.559884 8.096612 4.098270 2.843157 3.748086 0.000000 5.472620 4.137784 2.738385 4.796375 2.870031 4.208896 2.182855 5.261524 2.645750 6.140008 5.226946 6.865865 6.479886 6.468931 3.434617 1.094043 3.042552 3.148874 3.912367 2.167466 3.785214 3.868038 3.437713 4.148705 4.346783 6.797612 5.268994 7.927031 7.335280 6.844786 6.383545 7.325748 4.351092 0.000000 4.015886 4.287040 3.020334 4.715752 2.718386 3.921478 3.103813 4.601704 2.175254 6.013341 4.736462 6.574243 6.028969 6.099357 3.901986 3.342337 1.095118 3.435636 4.704764 4.250871 2.179082 3.919050 4.861113 3.444598 5.156924 6.775831 4.631780 7.639849 6.798537 6.713036 6.418470 6.541394 4.281545 3.373411 0.000000 6.329383 4.831022 3.922317 4.296816 2.751111 3.047493 4.705676 6.123093 2.181099 5.225595 3.005586 5.180297 4.219418 7.394281 6.118618 4.450010 3.439985 1.096216 7.071405 5.687402 3.918787 2.176692 6.898352 3.442132 5.327765 6.222366 2.539047 6.152848 4.686032 7.378345 7.763459 8.219152 6.628941 3.523515 4.341923 0.000000 5.065046 5.142649 4.705355 6.646899 5.955687 7.012445 3.458341 4.992952 6.512424 7.772403 8.404114 9.048611 9.319813 5.420756 2.172376 3.914488 6.242508 7.681004 1.095943 3.435983 7.194190 8.470418 2.179401 8.258746 5.019370 7.817969 8.881209 9.949706 10.383861 6.306992 4.738692 5.853515 2.479102 5.008298 5.533603 8.124058 0.000000 6.943358 5.965284 4.694374 6.970679 5.207090 6.590166 3.457338 6.802871 4.927501 8.314009 7.688557 9.200118 8.925451 7.814853 3.912936 2.169365 4.790360 5.416604 3.435557 1.095866 5.154204 5.735816 2.180949 5.617289 5.953655 8.808156 7.728085 10.243733 9.809700 8.367371 7.433308 8.598672 5.006782 2.486965 4.846009 5.878412 4.346220 0.000000 6.473362 6.672560 5.293475 6.914391 4.691577 5.832260 5.184563 7.102267 3.450498 8.166175 6.251262 8.470084 7.615105 8.604577 6.025913 4.805379 2.172651 3.918415 6.462248 5.341908 1.095774 3.439291 6.158769 2.180849 7.488012 9.043274 5.725560 9.523199 8.148422 9.191909 8.903579 9.026997 6.592398 4.512507 2.505991 5.014549 7.296945 5.463215 0.000000 8.112470 7.032137 5.854499 6.630824 4.707997 5.278672 6.278304 8.168606 3.452619 7.598428 5.058734 7.431913 6.271048 9.563990 7.652874 5.636559 3.919916 2.175401 8.349084 6.549356 3.439943 1.095945 7.872955 2.180446 7.604862 8.630504 4.206207 8.368569 6.480408 9.685164 9.915962 10.305572 8.312607 4.629758 5.014977 2.501413 9.418737 6.404285 4.348160 0.000000 6.806215 6.364071 5.438249 7.714392 6.403063 7.713713 3.960609 6.720120 6.499561 8.992874 9.009929 10.122944 10.127696 7.422832 3.444681 3.444652 6.166771 7.359521 2.183143 2.184903 6.745100 7.846321 1.095654 7.569069 6.230741 9.242750 9.257312 11.114143 11.124976 8.171490 6.805059 8.031650 4.335472 4.342056 5.771701 7.852045 2.516558 2.518434 6.817576 8.657007 0.000000 8.180474 7.760060 6.381311 7.670042 5.431576 6.354610 6.471960 8.567414 3.945656 8.812149 6.385111 8.827142 7.721104 10.069348 7.623594 5.785800 3.443898 3.444244 8.104046 6.404980 2.183210 2.181892 7.563392 1.095800 8.477056 9.811877 5.566783 9.834226 8.025853 10.444507 10.395206 10.650296 8.306883 5.045479 4.350832 4.347484 9.079510 6.218049 2.515645 2.514877 8.208924 0.000000 0.2764512 0.2407664 0.1445706 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14470 LenP2D= 46047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.68D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -960.789647555387 -960.869995800581 -0.080348245194 -961.044152228059 -0.174156427478 -960.396043440053 0.648108788007 -961.098630069853 -0.702586629800 -961.157441773123 -0.058811703270 -961.157618790795 -0.000177017672 -961.157795417566 -0.000176626771 -961.157826293566 -0.000030876000 -961.157797098194 0.000029195372 -961.157797373785 -0.000000275591 -961.157797883593 -0.000000509808 -961.157798350589 -0.000000466996 -961.157798399924 -0.000000049336 -961.157798402044 -0.000000002120 -961.157798402220 -0.000000000176 -961.157798402267 -0.000000000047 -961.157798402260 0.000000000006 -961.157798402 18 9.573248873128e+02 -6.026373796677e+03 2.211935291271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99995248e-01 -2.35599066e-01 8.84115298e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024842434 0.011353480 -0.070036325 -0.009663350 0.007318177 0.009486991 0.005795974 -0.012306378 -0.000344328 -0.006931032 0.002708157 0.001409276 0.010985951 0.009375929 0.001843568 -0.009060372 -0.015101786 0.001435113 0.004834763 0.005240687 0.001359232 0.023940704 -0.013187720 0.061107736 0.002849814 -0.007385044 -0.000312799 0.004789931 -0.003491732 -0.000002634 0.001574945 0.011205361 -0.000720293 0.012513965 -0.004221310 0.001592364 0.002413496 0.011328069 -0.000846747 0.011361373 -0.014229679 -0.005079644 0.003613633 -0.003773655 -0.011302814 -0.000611316 0.002272282 0.005377587 -0.002668448 -0.004441315 -0.004910133 0.004364940 0.002785560 0.003359038 -0.003104604 -0.004874539 -0.007677292 -0.006352972 0.000524949 0.008293631 -0.006564355 -0.001089448 -0.007842847 0.000472208 0.007560564 0.007217599 -0.009735764 -0.004907926 -0.000069802 -0.006857229 0.007878954 -0.001110696 0.001553838 -0.000507324 -0.006258564 0.003689851 -0.004663039 0.001083904 -0.001564998 0.003831204 -0.000448905 0.004793723 0.000283743 0.000513246 0.003141535 0.003342942 -0.000015755 0.001913951 0.002205147 0.004955703 -0.004204117 -0.000611057 0.004909796 -0.000975713 0.000770587 -0.002640105 -0.000813172 0.000823658 0.000960582 0.002092150 0.002487870 0.003495304 0.000681860 -0.001906445 -0.001821394 0.002980514 -0.000469434 0.003645645 -0.001593314 -0.002162527 -0.004016464 -0.003206802 0.000217409 0.004028486 -0.003157764 0.000117756 -0.003552980 -0.000053632 0.003850034 0.003416013 -0.004928912 -0.002346943 0.000020366 -0.003468818 0.004194786 -0.000500656 0.070036325 0.010330467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.171517787479 -961.171531358603 -0.000013571124 -961.171531351137 0.000000007466 -961.171531385780 -0.000000034643 -961.171531404308 -0.000000018528 -961.171531405269 -0.000000000961 -961.171531405375 -0.000000000105 -961.171531405347 0.000000000027 -961.171531405 8 9.561296910778e+02 -5.984847917184e+03 2.191793393850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763423 -10.003287 -9.927855 -9.920047 -9.919286 -9.918614 -9.918589 -9.917417 -9.915147 -9.912059 -9.909920 -9.908608 -9.908034 -9.908010 -9.907405 -9.906922 -9.906197 -9.905886 -9.905739 -9.905709 -9.904721 -9.904698 -9.903595 -9.902655 -0.961884 -0.813344 -0.778274 -0.775938 -0.749091 -0.714451 -0.691050 -0.685044 -0.676880 -0.673634 -0.672732 -0.642455 -0.630635 -0.568721 -0.559215 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22.426866 22.470866 22.512811 22.554814 22.558412 22.574606 22.583391 22.591791 22.617455 22.620928 22.651220 22.679956 22.684535 22.692779 22.700682 22.725607 22.736415 22.781589 22.788161 22.795776 22.829537 41.548615 29.116502 15.956750 15.954507 15.952590 15.954005 15.953915 15.952555 15.952633 15.952064 15.954399 15.954490 15.955914 15.955581 15.956060 15.956095 15.954512 15.955212 15.955747 15.956040 15.954227 15.955187 15.954561 15.954273 15.954003 2.642214 1.469628 1.483317 1.491974 1.504754 1.539259 1.596080 1.517884 1.613464 1.622134 1.619138 1.642099 1.601665 1.543322 1.457597 1.425821 1.453981 1.539973 1.529978 1.342798 1.318899 1.231429 1.076605 1.246989 1.248766 1.313736 1.366591 1.344732 1.219423 1.305652 1.329247 1.304488 1.441898 1.240070 1.242966 1.307088 1.232356 1.669020 1.413865 1.337351 1.170746 1.189300 1.276280 1.240630 1.351389 1.519708 1.399391 1.446645 1.381302 1.565069 1.173157 1.171295 1.336316 1.147188 1.184811 1.197280 2.109768 1.304496 1.440982 2.014964 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2.404858 2.319051 2.097254 2.212712 2.406544 2.604868 2.737145 2.690355 2.220314 2.437595 2.528562 2.459087 2.476197 2.539697 2.566676 2.998979 2.842144 2.876025 2.886427 2.877079 2.885126 2.712624 2.873865 2.909795 2.850774 2.812144 2.904235 2.935174 2.995762 2.767793 3.060918 2.960781 2.729308 2.854680 2.711350 2.677624 2.793025 2.639140 2.612820 2.690229 2.664035 2.834169 2.711659 2.833419 2.784883 2.938568 2.963353 3.096205 2.822450 2.801325 2.829588 2.916713 3.023482 2.970429 2.923210 2.970636 5.114730 57.411103 57.407107 57.406228 57.408309 57.412028 57.405946 57.406231 57.409318 57.406957 57.403905 57.388090 57.396404 57.407099 57.395707 57.403268 57.399360 57.404788 57.389438 57.403696 57.382417 57.383666 57.387118 57.393147 105.842912 9.561296910778D+02 PT9318.700S 2018-04-18T22:59:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.165176 -0.478397 0.083213 0.285520 0.127487 0.145924 0.283917 0.238039 0.332191 -0.423752 -0.405881 -0.255718 -0.249007 -0.807143 -0.421953 -0.422775 -0.405361 -0.441783 -0.251139 -0.227263 -0.236979 -0.242725 -0.247050 -0.248873 0.269851 0.233540 0.269731 0.229231 0.230147 0.242583 0.252546 0.256584 0.298622 0.246684 0.259878 0.259829 0.232559 0.229216 0.230913 0.229881 0.230774 0.232117 0.00000 -9.91861 -9.91859 -9.91742 -9.91515 -9.91206 -9.90992 -9.90861 -9.90803 -9.90801 -9.90740 -9.90692 -9.90620 -9.90589 -9.90574 -9.90571 -9.90472 -9.90470 -9.90360 -9.90266 -0.96188 -0.81334 -0.77827 -0.77594 -0.74909 -0.71445 -0.69105 -0.68504 -0.67688 -0.67363 -0.67273 -0.64246 -0.63064 -0.56872 -0.55922 -0.54922 -0.54298 -0.53104 -0.52344 -0.49859 -0.48512 -0.46761 -0.45385 -0.43905 -0.42746 -0.42494 -0.42083 -0.40611 -0.40459 -0.40070 -0.39615 -0.39232 -0.38562 -0.37485 -0.37261 -0.37159 -0.37055 -0.35838 -0.34941 -0.34113 -0.33007 -0.32675 -0.32628 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-0.01037 0.05294 -0.07466 0.01853 -0.02621 0.02539 0.03123 -0.01794 0.03540 0.06197 0.03086 0.02907 -0.02737 0.00666 -0.00537 -0.02126 0.00006 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13255 0.85910 0.98031 0.85732 1.04739 1.19890 1.11769 0.35412 0.38342 0.24561 1.17426 0.81385 0.71774 0.71572 0.86616 0.90765 0.88332 0.15820 0.12167 0.17071 1.17437 0.81371 0.74567 0.49422 0.88598 0.90664 0.78520 -0.10217 -0.10695 0.22159 1.17437 0.81372 0.75144 0.43077 0.92013 0.88709 0.78057 -0.10206 -0.18318 0.20825 1.17434 0.81366 0.74775 0.49314 0.89528 0.92165 0.78334 -0.05235 -0.09349 0.23962 1.17437 0.81369 0.75346 0.47294 0.90365 0.92512 0.77372 -0.03578 -0.13197 0.20876 1.17435 0.81377 0.75053 0.48281 0.89861 0.88866 0.81585 -0.10586 -0.08024 0.06453 1.17473 0.81377 0.79555 0.37374 0.72146 0.83367 0.86347 0.12757 0.07080 0.02788 1.17434 0.81379 0.74931 0.47805 0.84749 0.87854 0.87811 0.04639 -0.04320 -0.11918 1.17435 0.81401 0.74814 0.56399 0.91776 0.93302 0.77346 0.06224 0.18968 0.24652 1.17435 0.81398 0.74982 0.56736 0.91712 0.93964 0.76423 0.04527 0.18037 0.24678 1.17441 0.81414 0.75401 0.53212 0.93244 0.90681 0.76323 0.15410 -0.02851 0.24796 1.17442 0.81413 0.75456 0.53432 0.91712 0.92854 0.75660 0.03136 0.08549 0.24741 1.17421 0.81425 0.72768 0.71756 0.90627 0.88046 0.94882 0.19022 0.16012 0.25726 1.17437 0.81396 0.75054 0.56778 0.92152 0.88107 0.81275 0.10050 0.13267 0.21946 1.17439 0.81392 0.75291 0.56615 0.89919 0.90369 0.80611 0.05167 0.20485 0.21896 1.17440 0.81394 0.75319 0.56504 0.82885 0.89904 0.87814 0.13133 0.15658 0.18737 1.17438 0.81397 0.74968 0.56988 0.85312 0.87531 0.88344 0.20389 0.08914 0.22102 1.17441 0.81409 0.75257 0.53763 0.90244 0.89911 0.80476 0.00235 0.17488 0.19580 1.17441 0.81412 0.75396 0.52855 0.91696 0.88300 0.80658 0.11150 0.04496 0.20352 1.17442 0.81413 0.75490 0.52620 0.84492 0.87632 0.88324 0.18476 0.02307 0.14302 1.17441 0.81413 0.75383 0.52918 0.83616 0.88995 0.87859 0.09816 0.15589 0.10702 1.17442 0.81415 0.75429 0.54364 0.91987 0.88315 0.79841 0.13347 0.06288 0.16540 1.17442 0.81416 0.75466 0.54236 0.84496 0.89116 0.86472 0.17320 0.13934 0.04712 0.50743 0.22488 0.51751 0.25191 0.51521 0.21962 0.51586 0.25806 0.51588 0.25765 0.50731 0.25130 0.50223 0.25421 0.50530 0.23502 0.51931 0.25174 0.51614 0.22597 0.51415 0.22150 0.51606 0.22840 0.51630 0.26017 0.51617 0.25652 0.51580 0.25593 0.51621 0.25736 0.51598 0.25512 0.51592 0.25522 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 O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.176404 -0.529296 0.181757 0.318900 0.077047 0.142038 0.296983 0.197367 0.296373 -0.423163 -0.398929 -0.250711 -0.243930 -0.776824 -0.374623 -0.391833 -0.387893 -0.433836 -0.258043 -0.237547 -0.224978 -0.237338 -0.249679 -0.246095 0.267687 0.230584 0.265172 0.226081 0.226467 0.241396 0.243566 0.259681 0.228953 0.257887 0.264347 0.255544 0.223527 0.227310 0.228269 0.226430 0.228894 0.228861 0.00000 1.46771591e-01 -3.70367859e-01 8.78348673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3731 -0.9414 2.2325 2.4514 -122.7802 -118.5199 -147.8816 -5.8948 4.1262 2.0653 6.9470 11.2073 -18.1544 -5.8948 4.1262 2.0653 39.2059 1.3490 1.0695 5.3576 -5.5794 6.0079 -11.3140 23.8777 -1.3113 2.3406 -4774.4177 -4132.5299 -815.3772 90.5952 -15.2818 -63.9080 -64.2943 -21.8377 -230.8799 -1391.5512 -1036.5420 -882.9991 -82.2112 25.9335 -24.2927 0 -961.1715314 8.651E-9 2.42E-5 5.1649456,8.3323732,-13.4973188,-4.3826702,3.0677489,1.5355342 C01 [X(C23H18O1)] 0.1467716 -0.3703679 0.8783487 @ -0.000023096 0.000032680 -0.000103294 0.000001655 0.000017829 -0.000106268 0.000006060 -0.000021648 0.000023624 0.000007736 -0.000010868 0.000025820 0.000015439 -0.000013163 -0.000010576 0.000000496 -0.000022918 -0.000010837 -0.000006504 0.000013434 0.000006254 0.000025046 -0.000020833 0.000191959 -0.000028743 0.000038323 -0.000003192 -0.000017628 0.000007104 0.000005493 0.000014311 0.000017673 0.000000041 -0.000008908 -0.000002452 -0.000001762 -0.000017871 0.000008156 0.000001839 0.000003384 -0.000029120 -0.000030375 -0.000007970 -0.000000094 0.000000254 0.000004467 -0.000001673 -0.000006683 0.000020172 -0.000005233 -0.000002998 -0.000000035 -0.000014543 -0.000001575 -0.000004003 0.000008218 0.000006067 0.000004946 -0.000005797 -0.000002755 -0.000002842 0.000004100 0.000002379 -0.000002533 0.000003050 -0.000010594 0.000008257 -0.000000724 0.000001130 0.000004661 -0.000012115 -0.000007640 0.000005805 0.000000503 0.000016786 0.000008837 0.000004779 0.000002161 -0.000014048 -0.000004365 -0.000000479 -0.000002342 -0.000001595 -0.000000806 0.000001911 -0.000002723 -0.000002459 0.000000812 0.000008168 0.000011151 0.000003511 0.000004099 0.000013519 -0.000007740 0.000011401 0.000009694 0.000001091 -0.000002992 0.000006449 -0.000006186 -0.000001543 0.000001451 -0.000000035 -0.000004544 0.000000333 0.000004236 0.000001631 -0.000007918 0.000005607 -0.000001576 0.000004446 0.000001414 0.000001944 -0.000001524 0.000001775 -0.000002331 -0.000004343 -0.000002807 -0.000000475 -0.000007653 0.000001488 0.000002532 0.000000150 0.000000173 -0.000002296 -0.000007267 292.2454999999998 AuxInfo=1/0/N:14,24,23,21,22,19,20,12,13,17,18,15,16,10,11,8,9,7,4,6,2,5,3,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.1/rA:42O1CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s1s2;s5;s4;s6;s10;s11s12;s8;s7;s7;s9;s9;s15;s16;s17;s18;s19s20;s21s22;s2;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000298641 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C23H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2454999999998 0 1 AuxInfo=1/0/N:14,24,23,21,22,19,20,12,13,17,18,15,16,10,11,8,9,7,4,6,2,5,3,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.1/rA:42O1CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s1s2;s5;s4;s6;s10;s11s12;s8;s7;s7;s9;s9;s15;s16;s17;s18;s19s20;s21s22;s2;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31852.inp" -scrdir="/scratch/" chk=000298641-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 000298641 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000064 0.079599 0.026694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.301150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1875.7533164928 276 648 276 82 82 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 42 42 42 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 0 292.2454999999998 AuxInfo=1/0/N:14,24,23,21,22,19,20,12,13,17,18,15,16,10,11,8,9,7,4,6,2,5,3,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.1/rA:42O1CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s1s2;s5;s4;s6;s10;s11s12;s8;s7;s7;s9;s9;s15;s16;s17;s18;s19s20;s21s22;s2;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470435 0.000000 2.949379 1.531716 0.000000 3.191211 1.531563 2.402516 0.000000 3.615179 2.391724 1.389888 2.366641 0.000000 3.746909 2.398069 2.339600 1.426644 1.479373 0.000000 3.597569 2.628167 1.478371 3.817716 2.582768 3.782682 0.000000 1.254224 1.562626 2.600993 2.493463 3.471182 3.432698 3.364058 0.000000 4.693196 3.842806 2.582339 3.783694 1.486105 2.606167 3.225550 4.797843 0.000000 3.974714 2.668460 3.789588 1.403800 3.700808 2.463204 5.164547 3.216178 5.035909 0.000000 4.844168 3.741927 3.722115 2.461454 2.629828 1.413043 5.127636 4.635642 3.217023 2.859618 0.000000 5.029700 3.912006 4.760439 2.429729 4.280868 2.821230 6.211278 4.479534 5.367649 1.419502 2.461408 0.000000 5.386182 4.322283 4.730575 2.812752 3.865585 2.434724 6.192921 5.052299 4.620554 2.461093 1.415184 1.415929 0.000000 2.435511 2.611733 3.914988 3.399416 4.861003 4.630287 4.506490 1.523690 6.251958 3.618524 5.735000 4.956908 5.858011 0.000000 3.460113 3.113146 2.534660 4.560703 3.811917 4.842467 1.425447 3.277172 4.534849 5.779465 6.234180 6.985015 7.171981 4.121274 0.000000 4.962794 3.854619 2.526500 4.828789 3.138207 4.499898 1.427510 4.769386 3.220822 6.192965 5.694221 7.099431 6.887627 5.900567 2.439952 0.000000 4.767751 4.573045 3.215781 4.770249 2.520268 3.724021 3.440394 5.184538 1.422189 6.055535 4.348007 6.454422 5.727693 6.694839 4.514718 3.368541 0.000000 6.011265 4.865244 3.723205 4.533536 2.534533 3.219640 4.350118 6.000606 1.421916 5.618710 3.354311 5.681892 4.713559 7.388668 5.739649 4.035982 2.445542 0.000000 4.727026 4.489094 3.830257 5.941523 5.024676 6.167566 2.471615 4.613418 5.512800 7.155873 7.543672 8.369466 8.532685 5.279216 1.410984 2.818584 5.309415 6.632001 0.000000 5.914465 5.029400 3.822506 6.147262 4.532560 5.900011 2.470597 5.767815 4.492485 7.491348 7.101599 8.462711 8.292680 6.758411 2.817140 1.408609 4.375180 5.225870 2.439730 0.000000 6.103535 5.969210 4.581058 6.093953 3.818221 4.933948 4.643746 6.584964 2.461386 7.336900 5.314694 7.594663 6.704487 8.097259 5.681835 4.252015 1.410390 2.822676 6.267462 5.006866 0.000000 7.119820 6.197736 4.951359 5.913834 3.829949 4.569255 5.351681 7.247153 2.463328 6.984751 4.543440 6.955103 5.867606 8.681798 6.695433 4.795271 2.823986 1.412746 7.418901 5.761071 2.444733 0.000000 5.826874 5.297782 4.342649 6.628676 5.325899 6.622736 2.864955 5.714659 5.504673 7.920560 7.928264 9.036391 9.036899 6.506225 2.450683 2.451201 5.258457 6.424895 1.413519 1.415367 5.978858 7.023139 0.000000 7.164493 6.668854 5.304967 6.583533 4.335792 5.284681 5.479410 7.502440 2.849857 7.746291 5.403182 7.820006 6.771984 8.998147 6.676213 4.892994 2.450760 2.450716 7.263654 5.667413 1.415347 1.414212 6.827770 0.000000 3.297456 1.106690 2.195947 2.200457 3.190699 3.201973 2.886604 2.176111 4.599684 3.029548 4.486919 4.353551 4.935960 2.638794 3.193756 4.001600 5.399995 5.491453 4.422671 5.034811 6.764332 6.838670 5.219525 7.393091 0.000000 4.159513 2.986502 4.361446 2.187443 4.552890 3.465351 5.598351 3.241764 5.963339 1.096039 3.955537 2.180412 3.449572 3.152326 5.988373 6.721315 6.925007 6.617210 7.323086 7.931257 8.253832 8.001009 8.204940 8.734214 3.070563 0.000000 5.534928 4.579508 4.243167 3.457871 2.943039 2.184608 5.523189 5.480334 2.990668 3.954240 1.094772 3.454070 2.185140 6.689387 6.730030 5.878000 4.050660 2.802073 7.965019 7.257202 4.770157 3.774498 8.203275 4.662559 5.356933 5.050119 0.000000 5.837889 4.832887 5.801825 3.423869 5.374759 3.916704 7.234704 5.260767 6.452607 2.181524 3.449705 1.095563 2.178654 5.495900 7.937795 8.149535 7.533299 6.709899 9.320150 9.498644 8.654617 7.953479 10.034379 8.848000 5.164387 2.504997 4.353743 0.000000 6.371754 5.416292 5.760415 3.908474 4.788658 3.429549 7.209244 6.107385 5.336505 3.449195 2.177200 2.175922 1.095809 6.884549 8.228500 7.825634 6.412458 5.223442 9.579946 9.233819 7.240776 6.218691 10.038219 7.162689 6.021440 4.346530 2.514104 2.500194 0.000000 3.225185 2.794657 4.285892 3.181228 5.075024 4.561202 5.075153 2.183111 6.536514 3.012996 5.520783 4.329128 5.412957 1.104700 4.897205 6.404567 7.175711 7.529043 6.090183 7.354962 8.583947 8.883928 7.230601 9.356007 2.655886 2.296729 6.555271 4.726472 6.401222 0.000000 3.082002 2.951228 4.104530 4.039561 5.256074 5.240395 4.366756 2.159724 6.616908 4.393182 6.456145 5.790493 6.675300 1.107934 3.743292 5.698801 7.030259 7.754600 4.712834 6.375943 8.418750 9.033673 5.968959 9.332154 2.634710 3.897154 7.386114 6.348905 7.732096 1.776001 0.000000 2.581852 3.545241 4.741828 4.205083 5.619006 5.363793 5.293369 2.167617 6.941865 4.299646 6.374913 5.517523 6.429146 1.100920 4.773571 6.714956 7.239800 8.140519 5.854307 7.519993 8.614470 9.386575 7.160399 9.601482 3.716021 3.797489 7.304487 5.961806 7.398282 1.806107 1.799530 0.000000 2.707875 2.844287 2.764866 4.327806 4.076517 4.851719 2.187840 2.524626 5.008841 5.402064 6.238805 6.676707 7.023726 3.203914 1.094308 3.439292 5.012614 6.290656 2.162155 3.910920 6.269038 7.330993 3.432322 7.327320 2.970388 5.475550 6.852625 7.559883 8.096612 4.098270 2.843157 3.748086 0.000000 5.472620 4.137784 2.738385 4.796375 2.870031 4.208896 2.182855 5.261523 2.645750 6.140008 5.226945 6.865864 6.479886 6.468930 3.434617 1.094043 3.042553 3.148874 3.912367 2.167466 3.785214 3.868038 3.437713 4.148706 4.346783 6.797612 5.268994 7.927030 7.335280 6.844786 6.383544 7.325747 4.351092 0.000000 4.015886 4.287040 3.020334 4.715752 2.718386 3.921478 3.103813 4.601704 2.175255 6.013341 4.736462 6.574243 6.028969 6.099357 3.901987 3.342337 1.095118 3.435636 4.704766 4.250871 2.179082 3.919050 4.861113 3.444598 5.156924 6.775831 4.631780 7.639849 6.798536 6.713036 6.418470 6.541394 4.281545 3.373412 0.000000 6.329383 4.831022 3.922317 4.296816 2.751111 3.047493 4.705676 6.123092 2.181098 5.225595 3.005585 5.180296 4.219418 7.394280 6.118618 4.450010 3.439985 1.096216 7.071405 5.687402 3.918788 2.176692 6.898352 3.442132 5.327765 6.222366 2.539047 6.152848 4.686032 7.378345 7.763459 8.219152 6.628941 3.523515 4.341923 0.000000 5.065046 5.142650 4.705355 6.646900 5.955687 7.012445 3.458341 4.992952 6.512424 7.772404 8.404114 9.048611 9.319814 5.420757 2.172376 3.914488 6.242509 7.681005 1.095943 3.435984 7.194190 8.470418 2.179402 8.258746 5.019370 7.817969 8.881210 9.949706 10.383861 6.306993 4.738692 5.853515 2.479102 5.008299 5.533604 8.124058 0.000000 6.943358 5.965284 4.694374 6.970679 5.207089 6.590165 3.457338 6.802870 4.927501 8.314009 7.688557 9.200117 8.925450 7.814853 3.912936 2.169364 4.790361 5.416604 3.435557 1.095866 5.154204 5.735816 2.180949 5.617289 5.953655 8.808156 7.728085 10.243732 9.809699 8.367371 7.433308 8.598672 5.006782 2.486965 4.846010 5.878412 4.346220 0.000000 6.473361 6.672560 5.293475 6.914392 4.691577 5.832260 5.184563 7.102266 3.450499 8.166176 6.251262 8.470084 7.615106 8.604577 6.025913 4.805379 2.172651 3.918416 6.462248 5.341908 1.095774 3.439292 6.158768 2.180849 7.488012 9.043274 5.725561 9.523199 8.148422 9.191908 8.903579 9.026996 6.592398 4.512507 2.505991 5.014549 7.296945 5.463214 0.000000 8.112470 7.032137 5.854499 6.630824 4.707997 5.278672 6.278304 8.168605 3.452619 7.598428 5.058733 7.431912 6.271048 9.563989 7.652874 5.636559 3.919915 2.175401 8.349084 6.549355 3.439943 1.095944 7.872954 2.180446 7.604862 8.630504 4.206207 8.368569 6.480408 9.685164 9.915961 10.305571 8.312606 4.629758 5.014977 2.501413 9.418737 6.404284 4.348160 0.000000 6.806215 6.364071 5.438248 7.714392 6.403063 7.713713 3.960609 6.720120 6.499561 8.992874 9.009928 10.122943 10.127696 7.422831 3.444680 3.444651 6.166772 7.359521 2.183143 2.184904 6.745100 7.846321 1.095654 7.569069 6.230741 9.242750 9.257311 11.114142 11.124976 8.171490 6.805058 8.031649 4.335472 4.342056 5.771702 7.852045 2.516558 2.518434 6.817576 8.657007 0.000000 8.180474 7.760060 6.381311 7.670042 5.431576 6.354610 6.471961 8.567413 3.945656 8.812149 6.385111 8.827142 7.721104 10.069347 7.623594 5.785800 3.443897 3.444244 8.104046 6.404979 2.183210 2.181892 7.563391 1.095800 8.477056 9.811877 5.566783 9.834226 8.025853 10.444507 10.395205 10.650296 8.306883 5.045479 4.350832 4.347484 9.079510 6.218049 2.515646 2.514877 8.208925 0.000000 C23H18O 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 0 292.2454999999998 AuxInfo=1/0/N:14,24,23,21,22,19,20,12,13,17,18,15,16,10,11,8,9,7,4,6,2,5,3,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.1/rA:42O1CC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s1s2;s5;s4;s6;s10;s11s12;s8;s7;s7;s9;s9;s15;s16;s17;s18;s19s20;s21s22;s2;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2764512 0.2407664 0.1445706 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= 16290 NPrTT= 83994 LenC2= 14470 LenP2D= 46047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.68D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -960.819658505989 -960.936570315985 -0.116911809996 -961.014875406311 -0.078305090326 -960.250943947214 0.763931459097 -961.103282261377 -0.852338314163 -961.161136245853 -0.057853984476 -961.170419548824 -0.009283302970 -961.171358479217 -0.000938930393 -961.171444534374 -0.000086055158 -961.171467950336 -0.000023415962 -961.171473740293 -0.000005789957 -961.171473213466 0.000000526827 -961.171474242727 -0.000001029261 -961.171474420805 -0.000000178078 -961.171474473736 -0.000000052931 -961.171474476463 -0.000000002728 -961.171474476649 -0.000000000186 -961.171474476702 -0.000000000053 -961.171474476716 -0.000000000014 -961.171474477 19 9.561299680232e+02 -5.984848169140e+03 2.191793410147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271933. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 8.15D+02 1.57D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.88D+02 2.98D+00. 126 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 8.78D-01 6.11D-02. 126 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 4.68D-04 1.12D-03. 94 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.16D-07 2.18D-05. 13 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.00D-11 2.11D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 3.42D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 614 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.946 -21.457 316.498 9.452 -10.848 149.657 598.631 -58.960 644.328 31.352 -40.023 299.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5442.600S 2018-04-18T23:22:40.000+02:00 -18.76343 -10.00329 -9.92786 -9.92004 -9.91928 -9.91862 -9.91859 -9.91741 -9.91514 -9.91206 -9.90992 -9.90861 -9.90804 -9.90801 -9.90740 -9.90693 -9.90619 -9.90588 -9.90573 -9.90570 -9.90472 -9.90469 -9.90360 -9.90265 -0.96189 -0.81334 -0.77827 -0.77593 -0.74909 -0.71445 -0.69105 -0.68504 -0.67688 -0.67364 -0.67273 -0.64245 -0.63064 -0.56872 -0.55921 -0.54922 -0.54298 -0.53104 -0.52344 -0.49859 -0.48512 -0.46761 -0.45385 -0.43905 -0.42746 -0.42494 -0.42082 -0.40611 -0.40459 -0.40070 -0.39615 -0.39232 -0.38562 -0.37485 -0.37261 -0.37159 -0.37055 -0.35838 -0.34941 -0.34113 -0.33007 -0.32676 -0.32628 -0.32180 -0.31366 -0.30328 -0.30275 -0.30160 -0.29481 -0.28905 -0.27140 -0.23660 -0.23175 -0.22831 -0.22637 -0.22091 -0.20466 -0.18155 -0.08062 -0.07375 -0.04485 -0.04090 -0.03440 -0.03186 -0.02284 0.01997 0.06584 0.08459 0.09040 0.09526 0.09891 0.10622 0.11422 0.11833 0.12159 0.12438 0.13022 0.13134 0.13186 0.13366 0.13922 0.14165 0.14451 0.15270 0.15488 0.15909 0.16134 0.18008 0.19102 0.19359 0.19534 0.20453 0.20966 0.21410 0.21597 0.22179 0.22336 0.23133 0.23170 0.23507 0.24633 0.25180 0.25836 0.27072 0.27237 0.27704 0.28038 0.28322 0.29094 0.29736 0.30085 0.30541 0.30987 0.31373 0.32084 0.33192 0.33522 0.34318 0.34403 0.34595 0.35452 0.35668 0.35899 0.36513 0.36620 0.37041 0.37267 0.37825 0.38278 0.38442 0.38964 0.39605 0.39812 0.40456 0.40495 0.40702 0.41149 0.41856 0.41883 0.42683 0.43438 0.43757 0.44568 0.44932 0.45640 0.46284 0.46522 0.47905 0.48101 0.48646 0.50097 0.50307 0.51880 0.52792 0.53685 0.54916 0.54994 0.55852 0.56558 0.57696 0.58083 0.59280 0.60306 0.60717 0.61431 0.62409 0.62829 0.63992 0.64094 0.64899 0.65437 0.66315 0.67065 0.68860 0.69854 0.70835 0.71952 0.73790 0.74880 0.75417 0.78019 0.80820 0.83736 0.83792 0.86010 0.87988 0.88993 0.90007 0.90544 0.92185 0.93128 0.93773 0.94991 0.95612 0.96189 0.97009 0.98330 0.98983 1.01029 1.01554 1.02646 1.04180 1.06835 1.07699 1.08890 1.10974 1.11620 1.12836 1.14288 1.15848 1.16583 1.17673 1.18970 1.22590 1.23984 1.25121 1.25963 1.27598 1.30031 1.32444 1.34855 1.37942 1.40482 1.46652 1.47595 1.51038 1.51645 1.72687 22.27932 22.42179 22.42687 22.47086 22.51281 22.55481 22.55842 22.57461 22.58339 22.59179 22.61745 22.62093 22.65122 22.67996 22.68454 22.69278 22.70068 22.72561 22.73642 22.78159 22.78817 22.79578 22.82954 41.54860 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 O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.176344 -0.529072 0.181587 0.318761 0.076875 0.142220 0.297028 0.197281 0.296448 -0.423091 -0.398869 -0.250678 -0.244005 -0.776825 -0.374631 -0.391802 -0.387882 -0.433886 -0.258023 -0.237646 -0.225027 -0.237230 -0.249679 -0.246065 0.267659 0.230562 0.265121 0.226057 0.226507 0.241377 0.243573 0.259690 0.229010 0.257827 0.264287 0.255577 0.223530 0.227346 0.228293 0.226396 0.228891 0.228853 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 O C C C C C C C C C C C C C C C C C C C C C C C -0.176344 -0.261414 0.181587 0.318761 0.076875 0.142220 0.297028 0.197281 0.296448 -0.192529 -0.133748 -0.024621 -0.017498 -0.032185 -0.145621 -0.133975 -0.123595 -0.178309 -0.034493 -0.010300 0.003265 -0.010834 -0.020788 -0.017212 0.00000 -1.91074979e-01 -2.42450451e-01 -9.13840403e-01 3.23946336e+02 -2.14568562e+01 3.16497781e+02 9.45151237e+00 -1.08484779e+01 1.49656756e+02 -12.1256 -7.4110 -1.6311 0.0001 0.0007 0.0007 20.0884 33.9716 53.9929 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0838 33.7978 53.9892 56.7793 61.7326 64.7782 88.8244 102.1808 106.7110 131.9763 186.4358 197.2346 227.3442 251.1848 275.0744 280.8557 296.7424 357.0397 388.7885 401.3755 404.7501 428.2276 473.4432 488.0687 512.9432 534.8707 561.0850 588.8839 609.5958 612.9359 618.3895 637.9741 654.4716 671.6973 694.8097 705.6629 729.2473 737.3530 758.8855 766.9566 788.0736 809.1014 841.4208 842.3707 860.0796 876.0710 882.5769 914.5636 928.0361 933.8650 941.9490 961.6641 972.4094 981.4320 985.9503 987.5789 988.6665 993.3163 997.6570 1009.2088 1020.9073 1026.3229 1028.9839 1052.9895 1080.6783 1087.4514 1100.4272 1143.9883 1162.5704 1170.2013 1172.4997 1172.8009 1175.6143 1190.9773 1193.7220 1198.9672 1224.6397 1256.2191 1295.0600 1317.2433 1320.5439 1354.2699 1364.2774 1369.7811 1371.9318 1400.7284 1431.4945 1434.2164 1440.8081 1445.7880 1449.9603 1457.9730 1475.9395 1488.9424 1568.2218 1578.3495 1584.2794 1593.7856 1605.7228 1609.9845 1613.5441 1639.4088 2981.1442 3011.1297 3067.1465 3121.6829 3122.0701 3123.8396 3124.0151 3129.7580 3132.8541 3133.7937 3141.9403 3148.0956 3150.4101 3152.1253 3160.0180 3163.2141 3165.2434 3169.1590 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