Gaussian 09 GINC-KIMIK2072 CBGUSER 000287605 EM64L-G09RevD.01 15-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 332.22169999999977 0 1 AuxInfo=1/0/N:25,26,24,23,17,18,20,21,16,13,14,12,11,22,15,7,9,8,19,6,10,5,1,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:46O1OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s6;s8;s7;s9;s2s14;s13s15;s11;s11;s3s5s12;s17;s18;s4s20s21;s3;s2;s23;s4;s12;s12;s13;s14;s16;s17;s18;s20;s21;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18172.inp" -scrdir="/scratch/" chk=000287605.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 20 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 10 15 24 19 23 22 26 19 7 8 11 9 13 10 12 10 14 17 18 19 27 28 16 29 15 30 16 31 20 32 21 33 22 34 22 35 25 36 37 38 39 40 41 42 43 44 45 46 1.2016 1.3744 1.4492 1.3718 1.4641 1.3744 1.4485 1.2097 1.4883 1.3617 1.4614 1.4243 1.3867 1.5103 1.4794 1.5178 1.3748 1.4117 1.4024 1.5109 1.1155 1.1195 1.4034 1.0904 1.4184 1.0866 1.4041 1.089 1.3868 1.1001 1.3971 1.0913 1.4123 1.0885 1.4012 1.0842 1.5139 1.1053 1.1041 1.0984 1.0939 1.0938 1.0956 1.1005 1.0989 1.0936 1.0936 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 15 19 22 7 7 8 6 6 9 6 6 10 7 7 10 1 1 8 6 6 17 8 8 8 19 19 27 7 7 16 9 9 15 2 2 14 13 13 15 11 11 20 11 11 21 3 3 5 17 17 22 18 18 22 4 4 20 3 3 3 25 25 36 2 2 2 38 38 39 23 23 23 41 41 42 4 4 4 44 44 45 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 23 26 8 11 11 9 13 13 10 12 12 10 14 14 8 9 9 17 18 18 19 27 28 27 28 28 16 29 29 15 30 30 14 16 16 15 31 31 20 32 32 21 33 33 5 12 12 22 34 34 22 35 35 20 21 21 25 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.0272 118.3757 118.0599 109.4952 122.2307 128.2714 108.4342 131.1851 120.368 109.9863 129.1838 120.8159 107.5944 122.3972 130.0074 128.3162 127.192 104.4866 120.0931 120.1159 119.7907 111.4464 111.005 110.1487 108.4424 109.6982 105.9361 118.6841 121.1167 120.1981 116.3224 121.2157 122.4617 124.7485 112.8743 122.3772 119.8462 120.8594 119.2937 120.3975 119.5135 120.088 120.7877 119.8114 119.3976 122.2458 108.2624 129.4447 118.8095 121.6269 119.5636 118.4137 119.9508 121.6354 112.6343 125.5667 121.799 109.6327 100.7385 108.5571 113.3101 112.7903 111.0505 101.6158 110.384 110.3903 110.9385 110.9667 112.0804 111.642 111.2196 111.3632 107.6315 107.8668 106.8965 110.336 110.3517 101.7069 112.0463 110.971 110.9738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 15 15 15 23 23 19 19 19 26 26 22 22 22 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 6 6 12 12 6 6 6 10 10 10 7 7 14 14 7 7 10 10 6 6 18 18 6 6 17 17 8 8 27 27 28 28 7 7 29 29 9 9 30 30 2 2 14 14 11 11 32 32 11 11 33 33 17 17 34 34 18 18 35 35 3 3 3 36 36 36 37 37 37 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 15 15 24 24 24 19 19 23 23 23 22 22 26 26 26 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 12 12 10 10 10 10 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 14 16 38 39 40 5 12 25 36 37 20 21 44 45 46 9 13 9 13 10 12 10 12 17 18 17 18 10 14 10 14 16 29 16 29 1 9 1 9 19 27 28 19 27 28 1 8 1 8 15 30 15 30 20 32 20 32 21 33 21 33 3 5 3 5 3 5 15 31 15 31 2 16 2 16 13 31 13 31 22 34 22 34 22 35 22 35 4 21 4 21 4 20 4 20 41 42 43 41 42 43 41 42 43 0.652 -179.3251 179.7778 62.0293 -62.4386 3.8253 -178.451 77.0714 -163.241 -46.5416 -179.9084 0.12 62.2189 -62.1444 -179.9678 -0.272 178.4034 179.1717 -2.1529 0.536 179.1574 -178.8645 -0.2432 124.3615 -55.4344 -56.3065 123.8976 -0.104 179.584 -178.9486 0.7393 -179.3475 0.2619 -0.804 178.8054 178.6296 -0.581 -0.1261 -179.3367 92.0173 -28.9742 -145.9852 -89.4914 149.5171 32.5061 -178.8238 0.3987 1.5202 -179.2573 -0.1949 179.9977 179.4168 -0.3907 -179.813 -0.1747 -0.0165 179.6218 -179.8053 -0.4623 0.3983 179.7412 133.6209 -48.8722 -103.9018 73.6051 11.3634 -171.1297 0.3661 -179.9386 -179.2469 0.4484 179.7694 -0.2556 -0.4258 179.5492 -179.8493 0.4506 0.173 -179.5271 -0.2739 179.681 -179.9101 0.0448 -0.4695 179.4856 -179.8152 0.1399 -179.7751 0.1977 0.2691 -179.7581 -179.8586 0.1722 0.187 -179.7821 169.6122 -70.1479 48.9732 57.9512 178.191 -62.6878 -69.2973 50.9425 170.0637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15734 LenP2D= 48354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.75D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00456 0.00618 0.00775 0.00806 0.01039 0.01050 0.01097 0.01225 0.01569 0.01586 0.01637 0.01757 0.01792 0.01934 0.02000 0.02008 0.02013 0.02021 0.02031 0.02039 0.02056 0.02063 0.02093 0.02096 0.02105 0.02133 0.02144 0.02158 0.02202 0.02319 0.02838 0.04204 0.04535 0.05118 0.05558 0.05609 0.05653 0.05813 0.06550 0.09915 0.09928 0.10241 0.10606 0.10613 0.11589 0.13660 0.13732 0.15573 0.15846 0.15975 0.15985 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16040 0.16101 0.16472 0.21414 0.22012 0.22227 0.22490 0.22783 0.23364 0.23992 0.24097 0.24575 0.24667 0.24802 0.24942 0.24986 0.24997 0.24998 0.25002 0.25013 0.25541 0.26073 0.27547 0.28298 0.30313 0.30874 0.31033 0.31612 0.31986 0.32937 0.33109 0.33235 0.33593 0.33701 0.33815 0.33858 0.33876 0.33896 0.34167 0.34281 0.34371 0.34387 0.34400 0.34702 0.34825 0.34930 0.34982 0.35250 0.35520 0.35650 0.36223 0.36969 0.38390 0.38430 0.39029 0.40873 0.41062 0.41299 0.43546 0.44220 0.44515 0.44710 0.45307 0.46957 0.47852 0.48930 0.49592 0.50189 0.50528 0.52598 0.82485 1.00073 RFO step: Lambda=-2.15337202D-06. 1 2 3 0.00284767 0.00000285 0.00000000 0.00000286 0.00000267 0.00000267 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.39253 2.64758 2.77193 2.62692 2.83169 2.64344 2.77112 2.37066 2.84293 2.62981 2.78047 2.68228 2.65936 2.82479 2.84295 2.85287 2.63979 2.70150 2.68989 2.89358 2.09297 2.08459 2.67914 2.06809 2.69774 2.06728 2.67730 2.06757 2.65100 2.07111 2.66325 2.06992 2.68219 2.06745 2.68142 2.06742 2.89270 2.08177 2.08702 2.07797 2.09172 2.09178 2.08998 2.08376 2.08503 2.09198 2.09202 2.07781 2.05278 2.03821 2.05603 1.89870 2.16106 2.22327 1.89303 2.30942 2.07917 1.90274 2.26937 2.10755 1.87700 2.14862 2.25710 2.21305 2.21686 1.85316 2.11674 2.10682 2.05959 1.98852 1.92328 1.91727 1.86556 1.87636 1.88954 2.07796 2.12142 2.08359 2.04808 2.09190 2.14317 2.16678 2.01449 2.10189 2.11027 2.11256 2.06033 2.11023 2.07916 2.09242 2.12176 2.08409 2.07614 2.15482 1.92898 2.19882 2.09737 2.11546 2.07030 2.08328 2.08495 2.11496 2.01465 2.17464 2.09388 1.92726 1.80476 1.89464 1.95837 1.94599 1.92700 1.83355 1.94222 1.94210 1.91517 1.91539 1.91393 1.91536 1.93446 1.93364 1.88953 1.89129 1.89846 1.94169 1.94163 1.83359 1.91508 1.91515 1.91515 0.00534 -3.12786 3.14079 1.06939 -1.07079 0.03744 -3.13854 1.49181 -2.69312 -0.64642 -3.13215 0.00391 1.06661 -1.07435 3.13774 -0.01025 3.06883 3.11381 -0.09030 0.01627 3.06627 -3.10700 -0.05699 2.43032 -0.72095 -0.73216 2.39975 -0.00006 3.11185 -3.08875 0.02316 -3.10118 0.01769 -0.02747 3.09140 3.11025 -0.01610 0.05024 -3.07610 1.72618 -0.37045 -2.45082 -1.51620 2.67036 0.58998 -3.11680 0.00950 0.05694 -3.09994 -0.00132 -3.13440 3.10368 -0.02940 3.12372 -0.07432 -0.00845 3.07670 -3.10837 -0.01975 0.02386 3.11248 2.37680 -0.80026 -1.77759 1.32854 0.24789 -2.92916 0.01116 -3.13820 -3.10822 0.02561 3.13476 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0.00003 0.00010 0.00002 -0.00026 0.00047 0.00020 -0.00015 -0.00026 0.00018 0.00006 -0.00017 -0.00003 0.00010 0.00023 0.00025 0.00010 0.00036 0.00021 -0.00147 -0.00144 -0.00122 -0.00143 -0.00140 -0.00118 -0.00133 -0.00130 -0.00108 0.00019 0.00033 0.00018 0.00022 0.00024 0.00033 0.00015 0.00065 -0.00014 -0.00002 0.00038 -0.00041 0.00013 0.00001 0.00017 0.00012 0.00000 0.00003 -0.00005 0.00022 -0.00002 -0.00013 -0.00012 0.00001 0.00036 -0.00004 -0.00005 0.00011 -0.00015 -0.00005 -0.00009 0.00006 -0.00012 0.00015 0.00033 0.00002 0.00018 -0.00006 0.00001 0.00001 0.00016 0.00016 0.00005 0.00006 0.00009 0.00018 0.00017 0.00002 0.00058 -0.00066 0.00032 -0.00011 -0.00035 0.00044 0.00017 -0.00017 0.00003 0.00005 0.00000 0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00015 -0.00014 0.00023 -0.00030 0.00007 0.00023 -0.00035 -0.00015 -0.00009 -0.00042 0.00082 -0.00001 0.00006 -0.00006 0.00016 -0.00009 -0.00007 0.00044 -0.00011 -0.00033 0.00017 -0.00016 -0.00001 -0.00011 0.00001 0.00013 -0.00010 0.00016 -0.00008 0.00009 0.00015 -0.00023 0.00030 -0.00010 -0.00020 0.00019 -0.00034 0.00016 -0.00010 0.00044 -0.00035 -0.00001 0.00056 0.00032 -0.00024 -0.00015 -0.00042 0.00005 0.00002 0.00006 0.00002 -0.00002 -0.00012 -0.00042 -0.00011 0.00016 -0.00008 0.00021 0.00025 -0.00001 0.00002 0.00012 -0.00016 0.00005 0.00000 0.00023 0.00000 -0.00030 -0.00036 -0.00027 -0.00016 -0.00010 0.00170 0.00174 0.00168 0.00060 0.00051 -0.00059 -0.00040 -0.00047 0.00001 0.00049 -0.00040 0.00008 0.00048 0.00200 0.00092 0.00244 0.00120 0.00121 0.00070 0.00071 -0.00049 0.00026 -0.00088 -0.00014 -0.00026 -0.00051 0.00026 0.00001 -0.00084 -0.00077 -0.00219 -0.00212 -0.00138 -0.00117 -0.00187 0.00029 0.00050 -0.00020 0.00084 0.00076 0.00003 -0.00005 -0.00018 -0.00030 0.00074 0.00062 0.00012 0.00067 0.00012 0.00067 0.00009 -0.00031 0.00009 -0.00031 -0.00231 -0.00223 -0.00266 -0.00259 -0.00197 -0.00189 -0.00007 -0.00026 0.00017 -0.00001 0.00014 0.00037 0.00027 0.00050 -0.00004 0.00014 -0.00026 -0.00008 -0.00011 -0.00031 -0.00065 -0.00085 -0.00032 -0.00025 0.00007 0.00014 -0.00021 -0.00012 -0.00002 0.00007 0.00043 0.00034 0.00037 0.00027 0.00248 0.00205 0.00239 0.00193 0.00150 0.00184 0.00278 0.00235 0.00269 0.00033 0.00041 0.00011 0.00028 0.00027 0.00047 0.00007 0.00069 -0.00011 0.00000 0.00040 -0.00043 0.00008 -0.00018 0.00007 -0.00021 -0.00008 -0.00016 -0.00006 0.00022 -0.00001 -0.00006 -0.00027 -0.00007 0.00028 -0.00012 -0.00016 0.00010 -0.00024 -0.00011 -0.00025 -0.00002 -0.00031 0.00014 0.00031 -0.00006 0.00020 -0.00002 -0.00001 0.00000 0.00011 0.00012 0.00003 -0.00004 0.00005 0.00013 0.00013 0.00001 0.00078 -0.00070 0.00047 -0.00022 -0.00050 0.00071 0.00019 -0.00016 -0.00001 0.00005 0.00028 -0.00020 -0.00002 0.00003 0.00002 -0.00017 0.00017 0.00000 0.00044 -0.00048 0.00004 0.00027 -0.00021 -0.00031 0.00013 -0.00078 0.00095 -0.00002 0.00010 -0.00008 0.00010 -0.00012 0.00002 0.00068 -0.00036 -0.00032 0.00023 -0.00021 -0.00002 -0.00009 0.00007 0.00002 -0.00008 0.00020 -0.00015 -0.00008 0.00002 0.00002 0.00033 -0.00019 -0.00014 0.00016 -0.00043 0.00027 -0.00028 0.00064 -0.00036 0.00016 0.00048 0.00032 -0.00031 -0.00012 -0.00047 -0.00001 0.00002 0.00004 0.00007 0.00003 -0.00013 -0.00068 -0.00006 0.00013 0.00006 0.00016 0.00041 -0.00003 0.00001 0.00007 -0.00019 0.00010 0.00005 0.00010 -0.00007 -0.00035 -0.00044 -0.00031 0.00054 -0.00051 0.00052 0.00051 0.00036 0.00042 0.00019 -0.00053 -0.00029 -0.00039 0.00004 0.00042 -0.00093 -0.00055 0.00046 0.00211 0.00149 0.00314 -0.00075 -0.00077 -0.00191 -0.00194 -0.00051 0.00045 -0.00083 0.00014 -0.00035 -0.00072 0.00008 -0.00030 -0.00087 -0.00076 -0.00236 -0.00225 -0.00094 -0.00114 -0.00199 0.00088 0.00068 -0.00017 0.00089 0.00077 -0.00016 -0.00027 -0.00038 -0.00051 0.00081 0.00067 0.00004 0.00012 0.00006 0.00015 0.00024 -0.00049 0.00022 -0.00051 -0.00200 -0.00308 -0.00200 -0.00309 -0.00122 -0.00230 -0.00003 -0.00028 0.00034 0.00008 0.00025 0.00042 0.00038 0.00056 -0.00007 0.00018 -0.00023 0.00002 -0.00010 -0.00056 -0.00018 -0.00065 -0.00047 -0.00051 0.00025 0.00020 -0.00038 -0.00016 0.00008 0.00030 0.00068 0.00044 0.00073 0.00048 0.00101 0.00061 0.00117 0.00050 0.00010 0.00066 0.00145 0.00104 0.00161 2.39286 2.64798 2.77204 2.62720 2.83196 2.64392 2.77119 2.37135 2.84282 2.62982 2.78087 2.68184 2.65944 2.82461 2.84303 2.85266 2.63971 2.70134 2.68983 2.89380 2.09297 2.08453 2.67887 2.06803 2.69802 2.06716 2.67714 2.06767 2.65077 2.07100 2.66300 2.06990 2.68189 2.06759 2.68173 2.06736 2.89290 2.08175 2.08701 2.07797 2.09183 2.09189 2.09001 2.08372 2.08508 2.09212 2.09215 2.07782 2.05356 2.03752 2.05651 1.89847 2.16056 2.22398 1.89322 2.30925 2.07916 1.90278 2.26965 2.10734 1.87698 2.14866 2.25712 2.21288 2.21704 1.85315 2.11719 2.10634 2.05962 1.98879 1.92307 1.91696 1.86569 1.87558 1.89049 2.07793 2.12151 2.08351 2.04819 2.09177 2.14319 2.16746 2.01413 2.10157 2.11050 2.11235 2.06031 2.11014 2.07924 2.09244 2.12168 2.08430 2.07599 2.15474 1.92900 2.19884 2.09770 2.11526 2.07016 2.08344 2.08452 2.11522 2.01437 2.17529 2.09352 1.92742 1.80524 1.89497 1.95807 1.94587 1.92653 1.83353 1.94224 1.94214 1.91524 1.91542 1.91379 1.91468 1.93440 1.93377 1.88959 1.89145 1.89887 1.94167 1.94165 1.83366 1.91489 1.91525 1.91520 0.00544 -3.12793 3.14043 1.06896 -1.07110 0.03799 -3.13905 1.49233 -2.69261 -0.64606 -3.13173 0.00410 1.06608 -1.07463 3.13735 -0.01022 3.06925 3.11288 -0.09085 0.01673 3.06837 -3.10550 -0.05386 2.42957 -0.72172 -0.73408 2.39782 -0.00057 3.11230 -3.08957 0.02329 -3.10153 0.01697 -0.02740 3.09110 3.10938 -0.01686 0.04788 -3.07835 1.72524 -0.37159 -2.45281 -1.51532 2.67104 0.58982 -3.11592 0.01027 0.05678 -3.10021 -0.00170 -3.13491 3.10449 -0.02873 3.12376 -0.07419 -0.00838 3.07684 -3.10813 -0.02024 0.02407 3.11197 2.37480 -0.80334 -1.77959 1.32545 0.24667 -2.93147 0.01113 -3.13848 -3.10788 0.02570 3.13501 -0.01519 -0.01523 3.11776 -3.13882 0.01055 0.01065 -3.12316 -0.00896 3.12028 -3.09376 0.03547 -0.02206 3.11599 -3.11020 0.02784 -3.13582 0.01125 0.01781 -3.11831 -3.13153 0.00405 0.01368 -3.13393 3.04510 -1.15237 0.95747 1.04121 3.12693 -1.04642 -1.12980 0.95592 3.06576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000593 0.000076 0.009345 0.002849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.250050e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 20 20 21 21 23 23 23 24 24 24 25 25 25 26 26 26 10 15 24 19 23 22 26 19 7 8 11 9 13 10 12 10 14 17 18 19 27 28 16 29 15 30 16 31 20 32 21 33 22 34 22 35 25 36 37 38 39 40 41 42 43 44 45 46 1.2661 1.401 1.4668 1.3901 1.4985 1.3988 1.4664 1.2545 1.5044 1.3916 1.4714 1.4194 1.4073 1.4948 1.5044 1.5097 1.3969 1.4296 1.4234 1.5312 1.1076 1.1031 1.4177 1.0944 1.4276 1.094 1.4168 1.0941 1.4029 1.096 1.4093 1.0954 1.4194 1.094 1.4189 1.094 1.5308 1.1016 1.1044 1.0996 1.1069 1.1069 1.106 1.1027 1.1034 1.107 1.1071 1.0995 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 15 19 22 7 7 8 6 6 9 6 6 10 7 7 10 1 1 8 6 6 17 8 8 8 19 19 27 7 7 16 9 9 15 2 2 14 13 13 15 11 11 20 11 11 21 3 3 5 17 17 22 18 18 22 4 4 20 3 3 3 25 25 36 2 2 2 38 38 39 23 23 23 41 41 42 4 4 4 44 44 45 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 23 26 8 11 11 9 13 13 10 12 12 10 14 14 8 9 9 17 18 18 19 27 28 27 28 28 16 29 29 15 30 30 14 16 16 15 31 31 20 32 32 21 33 33 5 12 12 22 34 34 22 35 35 20 21 21 25 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.6155 116.7809 117.8021 108.7873 123.8197 127.3843 108.4626 132.3198 119.1276 109.0189 130.0251 120.7535 107.5444 123.1071 129.3224 126.7987 127.0169 106.178 121.2803 120.7117 118.0058 113.9339 110.1961 109.8514 106.8885 107.5076 108.2629 119.0583 121.5483 119.3808 117.3464 119.857 122.7947 124.1471 115.4216 120.4295 120.9097 121.0407 118.0481 120.907 119.1273 119.8867 121.5679 119.4098 118.954 123.4621 110.5223 125.9829 120.1703 121.2067 118.6196 119.3629 119.4587 121.1781 115.4309 124.5978 119.9706 110.4236 103.4052 108.555 112.2066 111.4972 110.409 105.0545 111.2812 111.2743 109.7309 109.744 109.6598 109.7418 110.8363 110.7894 108.2623 108.3631 108.7739 111.2507 111.2475 105.0568 109.7258 109.7302 109.7303 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 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 24 24 15 15 15 23 23 19 19 19 26 26 22 22 22 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 6 6 12 12 6 6 6 10 10 10 7 7 14 14 7 7 10 10 6 6 18 18 6 6 17 17 8 8 27 27 28 28 7 7 29 29 9 9 30 30 2 2 14 14 11 11 32 32 11 11 33 33 17 17 34 34 18 18 35 35 3 3 3 36 36 36 37 37 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 15 15 24 24 24 19 19 23 23 23 22 22 26 26 26 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 12 12 10 10 10 10 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 14 16 38 39 40 5 12 25 36 37 20 21 44 45 46 9 13 9 13 10 12 10 12 17 18 17 18 10 14 10 14 16 29 16 29 1 9 1 9 19 27 28 19 27 28 1 8 1 8 15 30 15 30 20 32 20 32 21 33 21 33 3 5 3 5 3 5 15 31 15 31 2 16 2 16 13 31 13 31 22 34 22 34 22 35 22 35 4 21 4 21 4 20 4 20 41 42 43 41 42 43 41 42 0.3062 -179.2133 179.9539 61.2718 -61.352 2.1454 -179.8254 85.4743 -154.3045 -37.0373 -179.4588 0.2241 61.1124 -61.5555 179.7793 -0.5874 175.8308 178.4081 -5.1737 0.9319 175.6843 -178.0178 -3.2655 139.247 -41.3073 -41.9499 137.4958 -0.0033 178.2957 -176.9721 1.3268 -177.6845 1.0137 -1.5742 177.124 178.2041 -0.9222 2.8788 -176.2476 98.9029 -21.225 -140.4218 -86.8718 153.0003 33.8034 -178.5796 0.5443 3.2624 -177.6137 -0.0754 -179.5879 177.8278 -1.6847 178.9761 -4.2581 -0.4841 176.2817 -178.0965 -1.1315 1.3669 178.3319 136.1804 -45.8514 -101.8486 76.1196 14.2031 -167.8288 0.6391 -179.8056 -178.0877 1.4675 179.6086 -0.8947 -0.8944 178.6023 -179.8376 0.5942 0.6236 -178.9446 -0.5078 178.8112 -177.2492 2.0698 -1.2368 178.5623 -178.2153 1.5837 -179.6477 0.6536 1.0158 -178.6829 -179.4622 0.2072 0.7422 -179.5883 174.4135 -66.0605 54.7919 59.6284 179.1544 -59.9932 -64.8156 54.7104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:25,26,24,23,17,18,20,21,16,13,14,12,11,22,15,7,9,8,19,6,10,5,1,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:46O1OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s6;s8;s7;s9;s2s14;s13s15;s11;s11;s3s5s12;s17;s18;s4s20s21;s3;s2;s23;s4;s12;s12;s13;s14;s16;s17;s18;s20;s21;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.575299 0.000000 3.958839 9.012174 0.000000 8.967929 10.190289 8.045859 0.000000 4.418654 8.245013 2.261945 6.431194 0.000000 3.513000 5.606154 4.624587 5.610832 3.545555 0.000000 3.537257 4.135244 5.700494 6.543034 4.662353 1.488316 0.000000 2.444420 6.037493 3.496721 6.528505 3.005211 1.361727 2.328541 0.000000 2.439816 3.671630 5.462549 7.851314 4.878206 2.363096 1.424267 2.394098 0.000000 1.201613 5.076705 4.087696 7.904249 3.972089 2.353965 2.374722 1.510290 1.517839 0.000000 4.905471 6.636483 5.185598 4.150119 3.777948 1.461420 2.582803 2.540724 3.752661 3.785886 0.000000 3.030920 7.479078 2.337496 6.596583 2.463519 2.566791 3.781796 1.479375 3.810370 2.599749 3.201598 0.000000 4.805079 3.622209 7.018142 6.575088 5.758950 2.618383 1.386669 3.683891 2.438915 3.696456 3.186960 5.102488 0.000000 3.129637 2.474489 6.603598 8.993995 6.091839 3.680214 2.452947 3.748637 1.374826 2.622420 4.994239 5.121070 2.862175 0.000000 4.512693 1.374357 7.771980 8.983693 6.959815 4.232887 2.767752 4.694341 2.373090 3.847340 5.298199 6.151726 2.429477 1.418440 0.000000 5.198920 2.315312 7.960905 7.899054 6.832238 3.843382 2.400082 4.685241 2.780355 4.273948 4.578180 6.158674 1.403372 2.473171 1.404125 0.000000 5.584247 7.687007 4.890310 3.602553 3.121836 2.489510 3.686786 3.203505 4.746911 4.568264 1.411729 3.414006 4.274528 6.008544 6.358868 5.642892 0.000000 5.855501 6.871036 6.416281 3.703723 5.139742 2.481799 3.174669 3.621116 4.457014 4.723390 1.402442 4.289457 3.355249 5.551461 5.616339 4.699370 2.434574 0.000000 3.664860 8.144011 1.371842 6.869306 1.209750 3.400132 4.564095 2.471021 4.574554 3.390949 3.872925 1.510916 5.823154 5.818869 6.846480 6.861702 3.562749 5.159213 0.000000 6.945322 8.774889 5.919273 2.318968 4.153112 3.762373 4.873815 4.534064 6.044047 5.928097 2.428466 4.588811 5.228681 7.270058 7.483791 6.606925 1.386798 2.810301 4.675355 0.000000 7.176624 8.075707 7.247273 2.468310 5.843649 3.768278 4.507978 4.849933 5.828882 6.059652 2.434002 5.284651 4.514692 6.905845 6.870964 5.827270 2.819054 1.397055 5.998600 2.458346 0.000000 7.628346 8.934137 7.015460 1.374396 5.417959 4.243213 5.190850 5.198688 6.484918 6.548036 2.781795 5.389468 5.312308 7.643701 7.692412 6.671643 2.409462 2.403749 5.777936 1.412308 1.401186 0.000000 5.045023 9.939693 1.464113 8.802986 2.727119 5.784576 6.800026 4.755218 6.547090 5.249175 6.265512 3.724357 8.056569 7.603117 8.751023 8.959577 5.732845 7.563543 2.436122 6.651511 8.299941 7.883678 0.000000 5.596785 1.449240 9.279204 11.404107 8.796894 6.454165 5.067283 6.613984 4.235582 5.403923 7.644924 7.964887 4.845493 2.866112 2.420948 3.658682 8.671949 7.995891 8.590882 9.852537 9.270016 10.107882 10.152545 0.000000 4.843407 9.407797 2.434137 9.573784 3.166667 6.026445 6.766165 5.021731 6.331116 5.161494 6.714789 4.372573 7.961722 7.191277 8.335243 8.682911 6.266230 8.082631 3.099872 7.311104 8.937271 8.581756 1.513912 9.498969 0.000000 9.915253 10.719578 9.276261 1.448476 7.762337 6.514140 7.305605 7.508305 8.654150 8.826243 5.076973 7.657840 7.171540 9.721025 9.583749 8.418987 4.825209 4.268378 8.106143 3.663558 2.874089 2.420734 10.121480 11.990464 10.914819 0.000000 4.028800 8.107268 2.956405 5.820014 2.892047 2.789367 4.184167 2.148454 4.502651 3.483204 2.931605 1.115472 5.385400 5.854071 6.751944 6.572166 3.064962 3.821947 2.143243 4.012638 4.625905 4.686971 4.285623 8.712627 5.173180 6.829617 0.000000 2.748702 7.755338 2.342972 7.555618 3.314830 3.388959 4.402445 2.140720 4.131708 2.729526 4.170511 1.119468 5.766231 5.321377 6.490887 6.688704 4.507186 5.119123 2.162479 5.644187 6.153747 6.361323 3.799712 8.072411 4.464947 8.547454 1.784153 0.000000 5.697898 4.482465 7.462031 5.761884 5.992757 2.936139 2.162057 4.207238 3.435861 4.534469 2.972897 5.502540 1.090371 3.952483 3.419414 2.167420 3.970664 2.854400 6.181022 4.680551 3.784528 4.585878 8.476752 5.796507 8.488371 6.274233 5.596943 6.281672 0.000000 2.997476 2.793106 6.754441 9.970237 6.540504 4.508541 3.441023 4.296984 2.149251 2.923101 5.898573 5.522698 3.948735 1.086598 2.201631 3.464556 6.861689 6.519411 6.165770 8.169744 7.893668 8.609226 7.696985 2.599353 7.170799 10.727731 6.361679 5.536033 5.039019 0.000000 6.281204 2.491376 8.994224 8.217458 7.751427 4.771641 3.395856 5.714881 3.868764 5.362139 5.307169 7.177047 2.173252 3.447227 2.157236 1.088958 6.329336 5.245627 7.857661 7.149891 6.214677 7.085401 9.965218 3.939891 9.669486 8.614168 7.527761 7.742416 2.510403 4.350952 0.000000 5.236525 7.796387 4.126466 4.477789 2.126157 2.703931 3.894212 3.052346 4.715367 4.343761 2.175623 3.092229 4.651788 5.975670 6.473992 5.930342 1.100097 3.428274 2.807722 2.159419 3.919073 3.413497 4.806548 8.664046 5.261737 5.790805 2.998160 4.207504 4.532653 6.726436 6.690803 0.000000 5.747227 6.313932 6.906662 4.609728 5.845050 2.696992 2.998595 3.796984 4.194580 4.637848 2.163232 4.642266 3.042570 5.144022 5.124820 4.236943 3.423614 1.091313 5.713239 3.901588 2.153951 3.394636 8.147558 7.434096 8.606686 4.939190 4.268719 5.308307 2.658170 6.104968 4.754902 4.327898 0.000000 7.632074 9.644283 6.104577 2.499106 4.266800 4.652957 5.784250 5.283294 6.890268 6.681968 3.426093 5.155517 6.157761 8.118313 8.363146 7.508794 2.165928 3.898477 4.954605 1.088514 3.434152 2.167133 6.623779 10.698952 7.318509 3.947034 4.595050 6.211536 5.614577 8.984262 8.037286 2.509235 4.989787 0.000000 7.967203 8.470924 8.228400 2.776111 6.909910 4.634422 5.206535 5.727734 6.523622 6.854737 3.413596 6.194132 5.040211 7.504825 7.348642 6.242929 3.903187 2.153956 7.009636 3.445972 1.084154 2.175382 9.323817 9.707020 9.984233 2.597528 5.495620 6.984532 4.241488 8.504601 6.502413 5.003182 2.474045 4.333974 0.000000 5.552431 10.729091 1.992057 9.544261 3.734179 6.596282 7.634191 5.475471 7.302112 5.909460 7.088834 4.308093 8.937297 8.337718 9.553918 9.827851 6.608168 8.325391 3.246225 7.479710 9.049756 8.657561 1.105271 10.861357 2.199502 10.826422 4.790873 4.134839 9.384734 8.348978 10.858707 5.748558 8.867249 7.447111 10.038869 0.000000 5.796955 10.394046 2.095594 8.229918 2.523811 5.923333 7.041623 5.082834 6.997848 5.807251 6.160066 4.040360 8.219217 8.123858 9.166428 9.219656 5.398579 7.447442 2.627320 6.142411 8.022215 7.433645 1.104078 10.731670 2.192223 9.591680 4.394414 4.349820 8.507612 8.338278 10.176878 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0.86428 0.03145 -0.06053 0.08400 1.17441 0.81420 0.75278 0.59173 0.90151 0.83493 0.85338 0.11700 0.11792 0.11002 1.17432 0.81428 0.75175 0.68290 0.86560 0.81981 0.96685 0.16544 0.11588 0.18184 1.17419 0.81439 0.72789 0.67089 0.89424 0.92864 0.91367 0.15903 0.21227 0.18914 1.17432 0.81428 0.75166 0.68104 0.98173 0.73968 0.93160 0.21688 0.08080 0.16841 0.50044 0.24752 0.49831 0.22773 0.51715 0.21464 0.51501 0.19411 0.51333 0.22770 0.50423 0.17817 0.51785 0.22422 0.51355 0.22463 0.51938 0.23228 0.51512 0.26491 0.51202 0.26410 0.51377 0.24054 0.51670 0.25569 0.51687 0.25619 0.51120 0.26935 0.50926 0.23643 0.50896 0.25204 0.51697 0.25894 0.51694 0.25914 0.51383 0.23974 0.1520 2.3892 0.7048 2.4956 -129.2549 -125.8194 -154.5670 -7.0224 -3.6381 11.0158 7.2922 10.7277 -18.0199 -7.0224 -3.6381 11.0158 211.0058 108.2585 -38.6269 -84.2743 -28.1403 0.8886 29.1972 13.6278 -28.3408 -16.5937 -7135.0644 -5697.2434 -657.0288 18.0338 -65.6221 213.0513 208.1859 -88.7386 -38.0369 -2067.7654 -1490.2233 -1257.2645 59.6824 -94.5147 130.6878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:25,26,24,23,17,18,20,21,16,13,14,12,11,22,15,7,9,8,19,6,10,5,1,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:46O1OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s6;s8;s7;s9;s2s14;s13s15;s11;s11;s3s5s12;s17;s18;s4s20s21;s3;s2;s23;s4;s12;s12;s13;s14;s16;s17;s18;s20;s21;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.613815 0.000000 4.003223 9.201118 0.000000 9.101879 10.494115 8.261066 0.000000 4.366302 8.385360 2.330077 6.758011 0.000000 3.570906 5.708683 4.805524 5.717048 3.691587 0.000000 3.588567 4.226257 5.888724 6.694753 4.808780 1.504415 0.000000 2.470769 6.115359 3.616624 6.634374 3.043548 1.391636 2.355510 0.000000 2.486668 3.730480 5.611437 7.983618 4.947705 2.372856 1.419400 2.402316 0.000000 1.266071 5.111990 4.202498 7.995500 3.969136 2.350946 2.363410 1.494817 1.509674 0.000000 4.962860 6.785186 5.361352 4.246121 3.975063 1.471364 2.625303 2.566709 3.779668 3.788285 0.000000 3.035881 7.567358 2.401967 6.699767 2.485082 2.625423 3.835943 1.504425 3.836984 2.607228 3.253234 0.000000 4.861580 3.701658 7.240604 6.794507 5.952013 2.663543 1.407272 3.736768 2.437147 3.697062 3.277456 5.189143 0.000000 3.158446 2.499258 6.745783 9.170743 6.156340 3.716571 2.476306 3.772625 1.396917 2.627400 5.054408 5.155953 2.868148 0.000000 4.559665 1.401037 7.964286 9.229860 7.095166 4.307729 2.829096 4.756687 2.412785 3.871410 5.409625 6.230154 2.465928 1.427583 0.000000 5.242745 2.382079 8.168733 8.147529 7.000227 3.897726 2.434848 4.736560 2.786977 4.275975 4.679711 6.237410 1.417741 2.468598 1.416766 0.000000 5.607352 7.978632 4.958319 3.682012 3.319767 2.528418 3.831031 3.171875 4.844186 4.567695 1.429574 3.318532 4.517311 6.160632 6.603274 5.904094 0.000000 5.990928 6.937957 6.689107 3.754722 5.384610 2.516016 3.158657 3.738608 4.471059 4.782494 1.423428 4.476254 3.314436 5.577788 5.647071 4.681605 2.445576 0.000000 3.641907 8.300443 1.390105 7.118228 1.254499 3.560912 4.722438 2.544993 4.671665 3.429978 4.051108 1.531218 6.021628 5.910942 7.000935 7.039812 3.655635 5.422257 0.000000 6.988090 9.090468 6.004035 2.382552 4.386878 3.814281 5.019920 4.535420 6.149825 5.946098 2.464120 4.536601 5.478762 7.433502 7.742804 6.884846 1.402851 2.819048 4.797898 0.000000 7.306417 8.201474 7.504578 2.494852 6.113619 3.816030 4.537998 4.956270 5.869449 6.120516 2.472400 5.446655 4.549529 6.967088 6.954821 5.880593 2.833314 1.409330 6.258817 2.457678 0.000000 7.738552 9.197728 7.206492 1.398850 5.696525 4.321662 5.313219 5.278824 6.588085 6.612679 2.850497 5.470615 5.499717 7.789065 7.903459 6.883001 2.446211 2.441465 5.995612 1.419356 1.418947 0.000000 5.117687 10.173920 1.498467 9.052452 2.772683 5.988295 7.025553 4.888627 6.735622 5.392789 6.465288 3.801787 8.319205 7.788302 8.987855 9.211848 5.853631 7.840901 2.460678 6.785826 8.568761 8.102288 0.000000 5.585422 1.466844 9.392155 11.676907 8.858987 6.529702 5.139644 6.652334 4.278807 5.411674 7.763552 7.999968 4.917701 2.884736 2.453521 3.726144 8.911294 8.063829 8.670862 10.117946 9.388868 10.340240 10.309745 0.000000 4.937631 9.768494 2.487865 10.045932 3.349797 6.385668 7.154999 5.264007 6.651201 5.394954 7.092816 4.520758 8.400679 7.494299 8.710874 9.102107 6.635979 8.504858 3.222921 7.699649 9.369935 9.012042 1.530751 9.751750 0.000000 10.058119 10.921483 9.548092 1.466411 8.104513 6.598790 7.394109 7.629000 8.738473 8.910187 5.156721 7.817750 7.288908 9.832964 9.735688 8.556835 4.898306 4.299646 8.396343 3.728195 2.891395 2.453703 10.421934 12.178427 11.405845 0.000000 4.050092 8.201131 2.976854 5.855882 2.888911 2.808788 4.213223 2.154170 4.515375 3.484085 2.933517 1.107553 5.454340 5.885904 6.827356 6.641977 2.822054 4.018553 2.134633 3.830847 4.784302 4.704914 4.310903 8.759835 5.278394 6.963341 0.000000 2.756620 7.794939 2.381294 7.603064 3.314491 3.407610 4.412763 2.146457 4.130309 2.738465 4.176855 1.103119 5.802462 5.325558 6.525568 6.717822 4.367322 5.274652 2.139575 5.536126 6.279731 6.391415 3.874016 8.062959 4.551714 8.661308 1.791450 0.000000 5.771830 4.556683 7.720423 6.020727 6.235787 2.998195 2.188540 4.283853 3.442389 4.549757 3.094421 5.623271 1.094387 3.961902 3.449564 2.174878 4.264189 2.797301 6.422965 4.988409 3.823728 4.813971 8.772010 5.869072 8.969104 6.411318 5.700928 6.349367 0.000000 2.976916 2.816814 6.828532 10.126660 6.531973 4.527128 3.457001 4.288382 2.160942 2.906620 5.939623 5.512748 3.961482 1.093956 2.219567 3.475473 6.972582 6.553871 6.186564 8.295904 7.955659 8.734520 7.813895 2.609751 7.373212 10.833188 6.358274 5.502218 5.055186 0.000000 6.328261 2.550366 9.216552 8.501101 7.940605 4.833848 3.435524 5.775099 3.880581 5.369312 5.423886 7.267950 2.192434 3.445223 2.159178 1.094109 6.626880 5.220980 8.053344 7.473444 6.270848 7.326606 10.233554 4.014147 10.112243 8.768907 7.611865 7.780664 2.519002 4.366411 0.000000 5.230664 8.140093 4.104330 4.550057 2.271639 2.744690 4.074396 2.971574 4.843440 4.335135 2.184064 2.878735 4.939926 6.167087 6.769943 6.245475 1.095983 3.438275 2.796726 2.168272 3.928439 3.438868 4.860032 8.947388 5.614365 5.860561 2.592712 3.971313 4.862307 6.865946 7.046423 0.000000 5.929634 6.265180 7.234890 4.649968 6.091934 2.730592 2.904692 3.962492 4.175678 4.726357 2.181105 4.903886 2.831572 5.113810 5.045627 4.060915 3.441182 1.095357 6.012106 3.914060 2.163486 3.429649 8.469417 7.418679 9.040411 4.950233 4.572235 5.558893 2.372450 6.108998 4.545862 4.348067 0.000000 7.647964 10.019815 6.111725 2.562139 4.470270 4.706432 5.957685 5.257060 7.014937 6.689585 3.462192 5.036020 6.457765 8.312463 8.673125 7.847875 2.180680 3.912685 5.012830 1.094050 3.439191 2.167744 6.690593 11.014610 7.677720 4.025669 4.317549 6.032049 5.978196 9.132188 8.436901 2.516093 5.007748 0.000000 8.121550 8.530450 8.530129 2.787981 7.198473 4.682579 5.202626 5.860504 6.545073 6.928780 3.455130 6.407131 5.001748 7.533064 7.371953 6.217211 3.927204 2.167871 7.304540 3.456775 1.094031 2.194912 9.631430 9.777162 10.435580 2.589734 5.731745 7.172020 4.181646 8.546651 6.460795 5.022362 2.477789 4.350643 0.000000 5.774309 11.054377 2.055332 9.661236 3.759251 6.817837 7.899425 5.664041 7.574052 6.160401 7.258482 4.428134 9.229673 8.624946 9.872687 10.131449 6.633111 8.588307 3.278806 7.483233 9.268169 8.772421 1.101625 11.133973 2.198056 11.018635 4.826970 4.299862 9.687736 8.594648 11.171560 5.691508 9.211810 7.339965 10.309293 0.000000 5.754628 10.483992 2.125640 8.460167 2.453604 6.012741 7.136609 5.104385 7.044999 5.816248 6.272106 4.055466 8.350780 8.163177 9.258059 9.331955 5.450781 7.640392 2.587236 6.236602 8.230190 7.610430 1.104403 10.746520 2.191333 9.875287 4.383227 4.386001 8.681084 8.311750 10.305860 4.410645 8.379955 5.998526 9.310404 1.811578 0.000000 6.674622 2.049065 10.480393 12.529034 9.908620 7.544074 6.115194 7.729745 5.342866 6.508496 8.724917 9.091964 5.735527 3.957448 3.327799 4.430820 9.888778 8.940760 9.754742 11.057420 10.227080 11.219079 11.372614 1.099612 10.769872 12.963319 9.837350 9.159754 6.605462 3.703020 4.476950 9.955458 8.249612 11.963431 10.548760 12.202909 11.801720 0.000000 5.234676 2.134343 8.920615 11.790786 8.393963 6.494689 5.197698 6.480523 4.210723 5.183275 7.788323 7.765222 5.146394 2.870217 2.777494 4.091237 8.814064 8.268593 8.259674 10.073798 9.610678 10.440438 9.716089 1.106890 9.031872 12.410400 8.613679 7.837541 6.132831 2.397621 4.504085 8.718588 7.749347 10.900286 10.105150 10.556587 10.162137 1.804488 0.000000 5.239662 2.134281 9.187886 11.777654 8.901515 6.500338 5.192523 6.496634 4.205758 5.192344 7.786680 7.768714 5.152490 2.867260 2.777969 4.099268 8.979526 8.077083 8.558768 10.210387 9.433032 10.420886 10.191348 1.106920 9.697543 12.269020 8.523156 7.695857 6.151352 2.400951 4.519951 9.029628 7.384986 11.131125 9.810101 10.938941 10.711175 1.804658 1.809670 0.000000 6.000125 10.687196 3.443361 10.779014 4.168054 7.404991 8.170831 6.331741 7.683097 6.469967 8.044675 5.572742 9.376875 8.481161 9.669766 10.061708 7.482159 9.463817 4.205592 8.461360 10.267684 9.816797 2.170269 10.636385 1.105968 12.175262 6.266749 5.621764 9.917972 8.333431 11.047416 6.422897 10.044533 8.329084 11.346535 2.536887 2.561413 11.625947 9.858767 10.624602 0.000000 4.583254 8.976059 2.800338 9.631488 2.888199 5.808421 6.464709 4.812194 5.996914 4.894443 6.551147 4.345801 7.630259 6.798706 7.935126 8.291862 6.143837 7.969367 3.047801 7.258925 8.870886 8.557517 2.181716 9.019059 1.102678 10.977083 5.166079 4.569916 8.191844 6.738274 9.266368 5.120464 8.491061 7.290779 9.936288 3.110738 2.512477 10.018673 8.274603 9.065416 1.789800 0.000000 4.518996 9.551065 2.710177 10.666823 4.015810 6.568978 7.220839 5.329767 6.526278 5.214484 7.442183 4.635420 8.506792 7.260042 8.559725 9.101752 7.167195 8.822846 3.603975 8.316638 9.789743 9.563676 2.181631 9.391556 1.103350 11.977521 5.498262 4.425313 9.180129 6.995937 10.140921 6.215047 9.247547 8.401225 10.824714 2.553742 3.106253 10.403435 8.669904 9.246581 1.791482 1.793431 0.000000 10.139337 10.432971 9.978330 2.133694 8.392610 6.596649 7.189959 7.758326 8.583396 8.937114 5.208029 8.146816 6.881397 9.572935 9.323172 8.062861 5.128222 4.221791 8.747011 4.094686 2.877451 2.777235 10.863664 11.752128 11.733906 1.107030 7.393628 9.023917 5.914804 10.614418 8.153496 6.122018 4.746133 4.515885 2.389776 11.539630 10.329971 12.474178 12.020749 11.912310 12.519218 11.213974 12.294085 0.000000 9.949577 10.902861 9.575847 2.133670 8.350078 6.593216 7.387869 7.576029 8.687920 8.832284 5.212162 7.735494 7.332605 9.780504 9.718146 8.585709 5.133424 4.231038 8.479716 4.102004 2.880608 2.780313 10.561462 12.128203 11.592072 1.107052 6.832871 8.477123 6.516414 10.757418 8.828067 6.142541 4.743029 4.531159 2.381645 11.098567 10.105981 12.919860 12.425089 12.125973 12.414765 11.222941 12.083675 1.810625 0.000000 11.026199 11.982414 10.248041 2.048665 8.798548 7.593509 8.437237 8.575558 9.776188 9.897766 6.133283 8.663785 8.342607 10.888544 10.798211 9.610335 5.715604 5.364366 9.141189 4.430779 3.962570 3.326810 11.034426 13.245295 12.069836 1.099528 7.772349 9.513111 7.451673 11.884487 9.802170 6.598456 6.046018 4.486791 3.683743 11.591826 10.417543 14.027622 13.456573 13.352153 12.782121 11.670490 12.696473 1.804527 1.804546 0.000000 0.1819759 0.1425896 0.0838289 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= 282 282 282 282 282 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 19306 NPrTT= 99396 LenC2= 15545 LenP2D= 47582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.77D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 281 281 281 281 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1186.38624722892 -1186.52758078795 -0.141333559025 -1186.65210602356 -0.124525235616 -1185.86383859465 0.788267428916 -1186.72922346826 -0.865384873613 -1186.79537999918 -0.066156530917 -1186.80262062621 -0.007240627031 -1186.80308146386 -0.000460837656 -1186.80312708700 -0.000045623138 -1186.80314581543 -0.000018728432 -1186.80310489362 0.000040921814 -1186.80311338746 -0.000008493839 -1186.80310608308 0.000007304379 -1186.80311458220 -0.000008499116 -1186.80311486396 -0.000000281767 -1186.80311487034 -0.000000006379 -1186.80311487070 -0.000000000355 -1186.80311487072 -0.000000000023 -1186.80311487074 -0.000000000017 -1186.80311487 19 1.182529492490e+03 -7.196372070374e+03 2.614425659035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. 5.98155276e-02 9.39974608e-01 2.77297936e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017993499 -0.084590930 0.028461718 0.011069925 0.004882264 -0.003041111 0.003156065 -0.006642717 0.018365375 -0.009972360 0.004188735 -0.004646136 -0.009423096 0.026491712 -0.061170468 0.007572117 0.011733114 -0.003444064 -0.001035482 -0.015090499 0.007525169 0.006075329 -0.013221583 0.004905324 -0.017983974 0.005455029 0.000900876 -0.018016989 0.086139483 -0.029167856 0.004070153 -0.008258140 0.001202673 -0.004991252 0.002440423 0.018992627 -0.003313716 0.010508903 -0.003075309 0.010591644 -0.000705097 -0.001421416 0.000416049 0.006404281 -0.002004843 -0.004592358 0.003339478 -0.000930619 -0.003426297 -0.013773026 -0.006641799 0.007709346 0.004779194 0.002654235 0.003655680 -0.022735980 0.053197196 0.001108539 0.000943042 0.001045723 0.000027005 0.004219212 0.002628120 -0.007459501 -0.007667935 -0.008196605 -0.008111541 -0.005638701 0.004479519 0.007785811 0.010635539 -0.004631803 0.007548150 -0.000921051 -0.007910840 -0.011162741 -0.001611528 -0.008047384 0.002265734 -0.001554775 -0.004611799 -0.002370845 0.003146551 -0.010450968 -0.001622768 0.002427913 -0.000912366 0.002170076 -0.004392636 0.001198012 0.003428913 0.001049431 -0.000765203 0.001151874 0.003482133 0.001995054 0.002235009 0.000082465 0.001989165 -0.002865268 0.000971795 -0.001641814 -0.000015626 0.005870369 0.003144256 -0.001952235 -0.002122741 -0.006837325 -0.001022890 -0.002311959 -0.002105465 0.004493286 -0.006777811 0.001785548 0.000413333 -0.008546733 -0.002377586 0.001570598 -0.005395885 0.006957273 -0.003465937 -0.004756527 -0.002911635 -0.001091881 0.001990382 -0.001344584 0.000862777 -0.002283223 0.004024239 0.005764215 0.007176950 0.000472286 0.000480136 0.003257757 0.008637019 0.000281491 0.007383319 0.003727590 0.086139483 0.014597510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1186.82520933727 -1186.82557804908 -0.000368711806 -1186.82555594470 0.000022104378 -1186.82558078995 -0.000024845254 -1186.82571009197 -0.000129302022 -1186.82571705929 -0.000006967311 -1186.82571332735 0.000003731932 -1186.82571812243 -0.000004795078 -1186.82571837239 -0.000000249958 -1186.82571837662 -0.000000004232 -1186.82571837732 -0.000000000697 -1186.82571837736 -0.000000000043 -1186.82571837734 0.000000000024 -1186.82571838 13 1.181143942625e+03 -7.120327534155e+03 2.577182804622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803940 -18.802212 -18.799273 -18.757940 -18.754942 -10.027340 -9.981221 -9.976020 -9.973925 -9.959629 -9.954753 -9.952610 -9.934855 -9.922158 -9.919260 -9.919024 -9.917402 -9.917301 -9.916922 -9.914982 -9.914646 -9.912897 -9.912250 -9.909710 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0.185078 0.190382 0.191992 0.197505 0.198664 0.202328 0.205311 0.211367 0.223253 0.224956 0.227392 0.230601 0.240663 0.251285 0.256397 0.263002 0.268869 0.274437 0.280393 0.283018 0.285086 0.285785 0.288233 0.294433 0.297010 0.298197 0.304479 0.308760 0.310916 0.316434 0.321171 0.330532 0.340022 0.341564 0.347797 0.356437 0.357629 0.361965 0.365156 0.370195 0.372688 0.376398 0.383329 0.393305 0.396912 0.404103 0.404813 0.407511 0.411049 0.415799 0.420667 0.428492 0.431444 0.433915 0.443542 0.447750 0.461230 0.464753 0.472730 0.479393 0.484575 0.494221 0.501167 0.515573 0.523176 0.534039 0.538100 0.540147 0.555831 0.564170 0.570406 0.577900 0.598338 0.603855 0.613589 0.624567 0.627535 0.633011 0.658440 0.678753 0.690302 0.692033 0.715614 0.735495 0.752313 0.762790 0.769651 0.771082 0.781412 0.787148 0.794814 0.802833 0.814047 0.824312 0.836379 0.850680 0.860047 0.868825 0.876472 0.884068 0.892674 0.909343 0.918706 0.927097 0.952208 0.955487 0.975042 0.986328 0.988645 1.003801 1.006924 1.019355 1.030756 1.038695 1.043658 1.048878 1.059779 1.067453 1.074518 1.081978 1.093533 1.100119 1.103987 1.116264 1.128606 1.137352 1.144344 1.170537 1.188353 1.202843 1.212131 1.220705 1.237151 1.251795 1.256227 1.276397 1.342210 1.352452 1.407148 1.430659 1.457209 1.503913 1.690946 1.722953 1.760659 1.779862 1.789675 22.255409 22.409341 22.439820 22.487231 22.495613 22.503501 22.507868 22.555289 22.569576 22.573935 22.598144 22.614431 22.619323 22.659851 22.693634 22.705563 22.720910 22.733479 22.786715 22.793392 22.812482 41.509151 41.546067 41.553039 41.556547 41.569755 29.116370 29.115636 29.116408 29.116848 29.116934 15.957235 15.954148 15.956885 15.956869 15.958261 15.958267 15.959663 15.953209 15.953340 15.954132 15.952939 15.954205 15.952757 15.953620 15.954610 15.950799 15.953175 15.954680 15.953625 15.954231 15.956834 2.488434 2.544047 2.540747 2.641390 2.815949 1.531793 1.539637 1.573901 1.551999 1.654521 1.580209 1.677900 1.615233 1.587688 1.619814 1.712977 1.747352 1.605669 1.456495 1.574735 1.649549 1.494793 1.500653 1.565504 1.513249 1.578043 1.495974 1.405861 1.423169 1.436412 1.382899 1.172774 1.557901 1.219067 1.374299 1.259347 1.467296 1.432869 1.320333 1.426649 1.409651 1.461142 1.327941 1.533899 1.754116 1.129416 1.303692 1.574305 1.402917 1.544790 1.446905 1.517386 1.629284 1.569882 1.563605 1.991518 2.020670 1.947032 1.602367 2.312706 1.664447 1.284302 1.164870 2.376253 1.973989 2.071363 1.620713 1.772849 1.621807 1.415760 2.103907 1.693467 1.779007 1.911521 1.930805 1.973510 2.053413 1.190690 1.193570 1.273077 1.398947 1.677122 1.309169 1.120052 1.793653 1.265117 1.427838 1.320359 1.391060 1.397482 1.666759 1.558615 1.344503 1.190756 1.234609 1.284491 1.224018 1.402657 1.439793 1.360703 1.410294 1.315633 1.623116 1.450383 1.704287 1.326675 1.244405 1.530312 1.548093 1.186468 1.681043 1.149811 1.686710 1.638746 1.429039 1.621146 1.697692 1.520546 1.504679 1.946319 1.727120 1.366415 1.792846 1.463160 1.550843 1.905101 1.639232 1.969663 1.925663 1.761988 1.428193 1.469337 1.716429 1.802548 1.806888 1.709808 1.587989 1.645486 1.935142 1.789777 1.855681 2.041634 1.986375 2.048241 1.901012 2.144498 1.681506 1.849346 1.864821 2.102277 2.013347 2.117596 2.237388 1.908196 2.072881 1.944315 1.963491 2.171518 1.811117 1.884503 2.001787 2.108434 1.921189 2.194539 2.222409 2.032040 1.811410 2.084537 2.301888 1.947281 2.382141 2.063453 2.227073 2.256338 2.703155 2.269200 3.063922 2.917199 2.517982 2.454680 2.167874 2.281403 2.350609 2.434490 2.825139 2.687559 2.562820 2.656010 2.591211 2.570242 2.595292 2.533511 2.633522 2.630855 2.540687 2.677699 2.476057 2.711261 2.630134 2.675625 2.748726 2.741978 2.774338 2.779362 2.693329 2.710287 2.798218 2.751075 2.837268 2.810914 2.909059 2.900383 2.873280 2.848566 2.671607 2.677478 2.504446 2.844838 2.721061 2.696271 2.544663 2.631957 2.840703 2.931712 2.824399 2.750529 2.921423 2.821986 2.986833 2.915882 2.831571 3.044109 2.990034 2.823685 2.969227 2.721813 2.973785 2.837067 2.850033 2.835405 2.955903 2.951600 3.085330 5.106707 5.096159 5.295796 5.368092 5.365961 57.412791 57.405957 57.401797 57.408719 57.408851 57.391143 57.390557 57.407692 57.409070 57.406010 57.407867 57.397208 57.388678 57.396591 57.401799 57.394149 57.399211 57.399767 57.388962 57.387724 57.388731 105.849003 105.841894 105.841634 105.841381 105.840343 1.181143942625D+03 PT6524.600S 2018-04-15T07:48:43.000+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 43 44 45 46 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.121801 -0.250513 -0.246156 -0.253852 -0.229574 0.181058 0.230975 0.142118 0.182219 -0.227607 0.310350 -0.701031 -0.371480 -0.570159 0.330317 -0.388206 -0.397294 -0.415411 0.298395 -0.389593 -0.387337 0.324892 -0.267888 -0.538679 -0.684364 -0.540407 0.252040 0.273959 0.268213 0.290881 0.258972 0.317601 0.257930 0.261821 0.248340 0.219970 0.223878 0.245686 0.227607 0.226945 0.219442 0.254304 0.238999 0.224091 0.223919 0.246428 0.00000 -10.02734 -9.98122 -9.97602 -9.97393 -9.95963 -9.95475 -9.95261 -9.93485 -9.92216 -9.91926 -9.91902 -9.91740 -9.91730 -9.91692 -9.91498 -9.91465 -9.91290 -9.91225 -9.90971 -9.90937 -9.88821 -1.00403 -0.97964 -0.97485 -0.94369 -0.92661 -0.81128 -0.78530 -0.75736 -0.71425 -0.70627 -0.69102 -0.68842 -0.68479 -0.66390 -0.64841 -0.62036 -0.59624 -0.58358 -0.56216 -0.54695 -0.54359 -0.51399 -0.50408 -0.49050 -0.48493 -0.45766 -0.45420 -0.44497 -0.43919 -0.42864 -0.42356 -0.42219 -0.41845 -0.41742 -0.40607 -0.40316 -0.39599 -0.38963 -0.38595 -0.37903 -0.37615 -0.37088 -0.36839 -0.36489 -0.36374 -0.34726 -0.34411 -0.33847 -0.33381 -0.33129 -0.32165 -0.31793 -0.31659 -0.31358 -0.29922 -0.28920 -0.28913 -0.28756 -0.28356 -0.25347 -0.24658 -0.23764 -0.23629 -0.22660 -0.20469 -0.19999 -0.18225 -0.11971 -0.05182 -0.04724 -0.04093 -0.03670 0.00257 0.03516 0.03902 0.04274 0.05788 0.08195 0.08450 0.08816 0.09191 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AuxInfo=1/0/N:25,26,24,23,17,18,20,21,16,13,14,12,11,22,15,7,9,8,19,6,10,5,1,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:46O1OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s6;s8;s7;s9;s2s14;s13s15;s11;s11;s3s5s12;s17;s18;s4s20s21;s3;s2;s23;s4;s12;s12;s13;s14;s16;s17;s18;s20;s21;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000287605 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:25,26,24,23,17,18,20,21,16,13,14,12,11,22,15,7,9,8,19,6,10,5,1,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:46O1OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s6;s8;s7;s9;s2s14;s13s15;s11;s11;s3s5s12;s17;s18;s4s20s21;s3;s2;s23;s4;s12;s12;s13;s14;s16;s17;s18;s20;s21;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18894.inp" -scrdir="/scratch/" chk=000287605-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000559 0.000106 0.045170 0.014005 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.172481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2175.1750678206 300 704 300 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:25,26,24,23,17,18,20,21,16,13,14,12,11,22,15,7,9,8,19,6,10,5,1,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:46O1OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s6;s8;s7;s9;s2s14;s13s15;s11;s11;s3s5s12;s17;s18;s4s20s21;s3;s2;s23;s4;s12;s12;s13;s14;s16;s17;s18;s20;s21;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.613815 0.000000 4.003223 9.201118 0.000000 9.101879 10.494115 8.261067 0.000000 4.366302 8.385360 2.330077 6.758012 0.000000 3.570906 5.708683 4.805524 5.717048 3.691587 0.000000 3.588567 4.226257 5.888725 6.694753 4.808781 1.504416 0.000000 2.470770 6.115359 3.616623 6.634374 3.043548 1.391636 2.355510 0.000000 2.486667 3.730481 5.611437 7.983618 4.947706 2.372857 1.419401 2.402317 0.000000 1.266071 5.111990 4.202498 7.995501 3.969136 2.350946 2.363411 1.494817 1.509675 0.000000 4.962860 6.785186 5.361352 4.246121 3.975063 1.471364 2.625302 2.566709 3.779668 3.788285 0.000000 3.035881 7.567358 2.401967 6.699768 2.485081 2.625423 3.835943 1.504425 3.836984 2.607228 3.253233 0.000000 4.861580 3.701658 7.240604 6.794508 5.952013 2.663544 1.407272 3.736769 2.437147 3.697062 3.277456 5.189143 0.000000 3.158446 2.499258 6.745783 9.170744 6.156341 3.716572 2.476306 3.772625 1.396917 2.627400 5.054408 5.155954 2.868148 0.000000 4.559665 1.401037 7.964286 9.229860 7.095166 4.307729 2.829095 4.756687 2.412786 3.871410 5.409625 6.230154 2.465928 1.427584 0.000000 5.242745 2.382079 8.168732 8.147530 7.000227 3.897726 2.434848 4.736560 2.786977 4.275975 4.679711 6.237410 1.417740 2.468597 1.416765 0.000000 5.607352 7.978632 4.958318 3.682013 3.319767 2.528417 3.831031 3.171874 4.844186 4.567694 1.429573 3.318532 4.517311 6.160633 6.603274 5.904094 0.000000 5.990928 6.937957 6.689107 3.754723 5.384610 2.516016 3.158656 3.738608 4.471059 4.782493 1.423429 4.476254 3.314436 5.577788 5.647070 4.681605 2.445576 0.000000 3.641907 8.300442 1.390105 7.118228 1.254499 3.560911 4.722438 2.544992 4.671664 3.429977 4.051107 1.531217 6.021627 5.910942 7.000934 7.039811 3.655635 5.422257 0.000000 6.988090 9.090468 6.004035 2.382552 4.386878 3.814281 5.019920 4.535420 6.149825 5.946098 2.464120 4.536600 5.478761 7.433502 7.742804 6.884846 1.402851 2.819048 4.797899 0.000000 7.306416 8.201474 7.504577 2.494852 6.113619 3.816030 4.537997 4.956269 5.869449 6.120515 2.472400 5.446654 4.549529 6.967089 6.954820 5.880593 2.833314 1.409330 6.258816 2.457677 0.000000 7.738551 9.197728 7.206491 1.398851 5.696525 4.321661 5.313219 5.278823 6.588085 6.612679 2.850496 5.470614 5.499717 7.789065 7.903458 6.883001 2.446211 2.441465 5.995612 1.419355 1.418947 0.000000 5.117687 10.173921 1.498468 9.052452 2.772682 5.988294 7.025553 4.888627 6.735622 5.392789 6.465288 3.801787 8.319205 7.788302 8.987855 9.211848 5.853630 7.840901 2.460679 6.785826 8.568760 8.102288 0.000000 5.585422 1.466844 9.392155 11.676907 8.858987 6.529703 5.139644 6.652334 4.278807 5.411674 7.763552 7.999968 4.917700 2.884736 2.453521 3.726143 8.911294 8.063828 8.670862 10.117946 9.388868 10.340239 10.309745 0.000000 4.937631 9.768493 2.487865 10.045933 3.349797 6.385668 7.154999 5.264007 6.651200 5.394954 7.092816 4.520758 8.400679 7.494299 8.710874 9.102107 6.635979 8.504858 3.222921 7.699649 9.369935 9.012042 1.530751 9.751750 0.000000 10.058119 10.921483 9.548092 1.466411 8.104513 6.598790 7.394109 7.628999 8.738473 8.910187 5.156721 7.817750 7.288908 9.832965 9.735688 8.556835 4.898306 4.299646 8.396343 3.728195 2.891395 2.453704 10.421935 12.178427 11.405845 0.000000 4.050092 8.201131 2.976854 5.855883 2.888911 2.808788 4.213223 2.154170 4.515374 3.484085 2.933517 1.107553 5.454340 5.885904 6.827355 6.641977 2.822054 4.018553 2.134632 3.830848 4.784302 4.704914 4.310903 8.759835 5.278394 6.963341 0.000000 2.756621 7.794940 2.381294 7.603064 3.314490 3.407610 4.412764 2.146457 4.130309 2.738465 4.176855 1.103119 5.802462 5.325558 6.525568 6.717822 4.367322 5.274652 2.139574 5.536126 6.279732 6.391415 3.874016 8.062959 4.551713 8.661309 1.791450 0.000000 5.771829 4.556683 7.720423 6.020727 6.235787 2.998195 2.188540 4.283853 3.442389 4.549757 3.094421 5.623270 1.094386 3.961902 3.449563 2.174878 4.264189 2.797300 6.422965 4.988409 3.823728 4.813971 8.772010 5.869071 8.969104 6.411318 5.700928 6.349367 0.000000 2.976915 2.816815 6.828532 10.126661 6.531973 4.527128 3.457001 4.288383 2.160942 2.906620 5.939623 5.512748 3.961482 1.093956 2.219568 3.475472 6.972582 6.553870 6.186563 8.295904 7.955659 8.734520 7.813894 2.609752 7.373211 10.833188 6.358274 5.502218 5.055186 0.000000 6.328261 2.550365 9.216552 8.501101 7.940605 4.833849 3.435524 5.775099 3.880581 5.369312 5.423887 7.267950 2.192434 3.445223 2.159178 1.094109 6.626880 5.220980 8.053344 7.473444 6.270849 7.326606 10.233554 4.014146 10.112243 8.768907 7.611865 7.780664 2.519002 4.366411 0.000000 5.230664 8.140093 4.104330 4.550058 2.271639 2.744690 4.074396 2.971574 4.843440 4.335135 2.184064 2.878734 4.939926 6.167088 6.769943 6.245476 1.095983 3.438276 2.796726 2.168272 3.928439 3.438868 4.860032 8.947388 5.614365 5.860561 2.592712 3.971314 4.862307 6.865946 7.046424 0.000000 5.929633 6.265180 7.234889 4.649969 6.091934 2.730592 2.904691 3.962491 4.175678 4.726357 2.181105 4.903885 2.831572 5.113810 5.045627 4.060915 3.441182 1.095357 6.012105 3.914060 2.163486 3.429648 8.469417 7.418678 9.040410 4.950233 4.572235 5.558893 2.372450 6.108998 4.545862 4.348067 0.000000 7.647965 10.019816 6.111725 2.562139 4.470270 4.706432 5.957685 5.257059 7.014937 6.689585 3.462192 5.036020 6.457766 8.312464 8.673125 7.847875 2.180681 3.912686 5.012830 1.094050 3.439191 2.167744 6.690593 11.014611 7.677721 4.025669 4.317549 6.032050 5.978196 9.132188 8.436902 2.516094 5.007748 0.000000 8.121550 8.530449 8.530129 2.787981 7.198473 4.682579 5.202626 5.860504 6.545073 6.928780 3.455130 6.407131 5.001748 7.533064 7.371953 6.217210 3.927205 2.167871 7.304539 3.456775 1.094031 2.194912 9.631430 9.777161 10.435580 2.589734 5.731745 7.172020 4.181646 8.546651 6.460795 5.022362 2.477788 4.350644 0.000000 5.774309 11.054377 2.055331 9.661237 3.759251 6.817837 7.899425 5.664041 7.574051 6.160401 7.258482 4.428134 9.229673 8.624946 9.872687 10.131449 6.633111 8.588307 3.278807 7.483233 9.268169 8.772421 1.101625 11.133973 2.198056 11.018636 4.826970 4.299862 9.687735 8.594647 11.171560 5.691508 9.211810 7.339966 10.309293 0.000000 5.754628 10.483993 2.125640 8.460167 2.453604 6.012740 7.136609 5.104385 7.044999 5.816248 6.272105 4.055466 8.350780 8.163177 9.258059 9.331955 5.450780 7.640392 2.587236 6.236603 8.230190 7.610430 1.104403 10.746520 2.191334 9.875287 4.383227 4.386000 8.681083 8.311750 10.305860 4.410644 8.379955 5.998526 9.310404 1.811578 0.000000 6.674622 2.049065 10.480394 12.529034 9.908621 7.544074 6.115194 7.729745 5.342866 6.508497 8.724917 9.091964 5.735527 3.957447 3.327799 4.430820 9.888778 8.940759 9.754742 11.057420 10.227079 11.219079 11.372614 1.099612 10.769872 12.963319 9.837349 9.159754 6.605462 3.703021 4.476950 9.955459 8.249612 11.963432 10.548759 12.202909 11.801720 0.000000 5.234676 2.134343 8.920616 11.790787 8.393964 6.494690 5.197699 6.480524 4.210723 5.183276 7.788324 7.765222 5.146395 2.870218 2.777494 4.091237 8.814064 8.268593 8.259674 10.073799 9.610678 10.440438 9.716089 1.106891 9.031871 12.410400 8.613679 7.837542 6.132831 2.397622 4.504085 8.718589 7.749347 10.900287 10.105150 10.556587 10.162137 1.804489 0.000000 5.239662 2.134281 9.187886 11.777654 8.901515 6.500338 5.192523 6.496634 4.205758 5.192344 7.786680 7.768715 5.152490 2.867260 2.777970 4.099267 8.979525 8.077083 8.558767 10.210387 9.433032 10.420885 10.191348 1.106920 9.697542 12.269020 8.523156 7.695857 6.151352 2.400951 4.519951 9.029628 7.384985 11.131125 9.810100 10.938941 10.711175 1.804658 1.809670 0.000000 6.000125 10.687196 3.443361 10.779015 4.168054 7.404991 8.170831 6.331741 7.683097 6.469968 8.044675 5.572742 9.376875 8.481161 9.669766 10.061708 7.482159 9.463817 4.205593 8.461361 10.267684 9.816797 2.170269 10.636385 1.105968 12.175263 6.266749 5.621764 9.917972 8.333431 11.047416 6.422898 10.044533 8.329085 11.346535 2.536888 2.561413 11.625948 9.858767 10.624602 0.000000 4.583254 8.976059 2.800339 9.631489 2.888200 5.808421 6.464710 4.812195 5.996914 4.894443 6.551147 4.345801 7.630259 6.798707 7.935126 8.291862 6.143837 7.969368 3.047802 7.258926 8.870886 8.557517 2.181717 9.019060 1.102678 10.977083 5.166079 4.569916 8.191844 6.738274 9.266368 5.120465 8.491061 7.290780 9.936288 3.110738 2.512478 10.018673 8.274603 9.065415 1.789801 0.000000 4.518995 9.551065 2.710177 10.666823 4.015809 6.568977 7.220838 5.329767 6.526277 5.214483 7.442182 4.635420 8.506791 7.260042 8.559724 9.101752 7.167194 8.822845 3.603975 8.316638 9.789742 9.563675 2.181632 9.391556 1.103350 11.977521 5.498262 4.425313 9.180128 6.995936 10.140920 6.215046 9.247546 8.401225 10.824713 2.553742 3.106253 10.403435 8.669903 9.246581 1.791483 1.793430 0.000000 10.139337 10.432971 9.978330 2.133693 8.392610 6.596648 7.189959 7.758325 8.583396 8.937113 5.208029 8.146816 6.881397 9.572935 9.323171 8.062861 5.128222 4.221791 8.747010 4.094685 2.877451 2.777236 10.863663 11.752127 11.733906 1.107029 7.393628 9.023917 5.914804 10.614418 8.153496 6.122018 4.746133 4.515885 2.389776 11.539630 10.329970 12.474178 12.020750 11.912309 12.519219 11.213975 12.294085 0.000000 9.949577 10.902861 9.575846 2.133670 8.350077 6.593215 7.387868 7.576029 8.687920 8.832284 5.212162 7.735493 7.332605 9.780504 9.718146 8.585709 5.133425 4.231038 8.479716 4.102004 2.880608 2.780314 10.561462 12.128202 11.592072 1.107051 6.832871 8.477123 6.516414 10.757418 8.828067 6.142542 4.743029 4.531159 2.381645 11.098567 10.105981 12.919859 12.425090 12.125973 12.414765 11.222941 12.083674 1.810625 0.000000 11.026200 11.982414 10.248041 2.048665 8.798549 7.593509 8.437237 8.575558 9.776189 9.897766 6.133283 8.663785 8.342607 10.888545 10.798211 9.610336 5.715604 5.364366 9.141189 4.430779 3.962571 3.326811 11.034426 13.245295 12.069837 1.099529 7.772350 9.513112 7.451673 11.884488 9.802171 6.598457 6.046018 4.486791 3.683744 11.591826 10.417544 14.027622 13.456574 13.352153 12.782122 11.670491 12.696474 1.804528 1.804546 0.000000 C21H20O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:25,26,24,23,17,18,20,21,16,13,14,12,11,22,15,7,9,8,19,6,10,5,1,4,2,3/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:46O1OOOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s8s9;s6;s8;s7;s9;s2s14;s13s15;s11;s11;s3s5s12;s17;s18;s4s20s21;s3;s2;s23;s4;s12;s12;s13;s14;s16;s17;s18;s20;s21;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1819759 0.1425896 0.0838289 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= 19306 NPrTT= 99396 LenC2= 15545 LenP2D= 47582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.77D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 280 280 281 281 281 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1186.42211462222 -1186.54812246644 -0.126007844224 -1186.61136902746 -0.063246561016 -1186.05060119482 0.560767832641 -1186.77866102720 -0.728059832375 -1186.81329558774 -0.034634560544 -1186.82448820073 -0.011192612990 -1186.82559028538 -0.001102084649 -1186.82570262809 -0.000112342706 -1186.82571607456 -0.000013446470 -1186.82572917246 -0.000013097910 -1186.82573891679 -0.000009744322 -1186.82573312640 0.000005790388 -1186.82573960221 -0.000006475813 -1186.82573980521 -0.000000202993 -1186.82573980705 -0.000000001847 -1186.82573980716 -0.000000000110 -1186.82573980727 -0.000000000107 -1186.82573980723 0.000000000038 -1186.82573981 19 1.181143778382e+03 -7.120327076833e+03 2.577182490823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652420 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= 670000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 1.28D+03 2.02D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 3.70D+02 3.20D+00. 138 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.24D+00 9.28D-02. 138 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 7.91D-04 1.82D-03. 102 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.47D-07 2.61D-05. 16 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.97D-11 2.48D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 5.37D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 672 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.337 -20.963 305.667 -9.906 15.673 143.287 746.909 -94.393 633.734 -61.440 80.604 278.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7941.100S 2018-04-15T08:22:02.000+02:00 -18.80395 -18.80222 -18.79928 -18.75793 -18.75494 -10.02735 -9.98122 -9.97603 -9.97393 -9.95963 -9.95475 -9.95261 -9.93485 -9.92216 -9.91926 -9.91902 -9.91740 -9.91730 -9.91692 -9.91499 -9.91465 -9.91290 -9.91226 -9.90971 -9.90937 -9.88821 -1.00403 -0.97965 -0.97485 -0.94369 -0.92661 -0.81128 -0.78529 -0.75736 -0.71425 -0.70627 -0.69103 -0.68842 -0.68479 -0.66390 -0.64841 -0.62036 -0.59625 -0.58358 -0.56217 -0.54695 -0.54359 -0.51399 -0.50409 -0.49050 -0.48493 -0.45766 -0.45420 -0.44498 -0.43919 -0.42865 -0.42356 -0.42219 -0.41845 -0.41742 -0.40607 -0.40316 -0.39599 -0.38964 -0.38595 -0.37903 -0.37615 -0.37088 -0.36839 -0.36489 -0.36374 -0.34726 -0.34411 -0.33847 -0.33381 -0.33129 -0.32165 -0.31793 -0.31659 -0.31358 -0.29922 -0.28920 -0.28913 -0.28756 -0.28356 -0.25347 -0.24658 -0.23764 -0.23629 -0.22660 -0.20469 -0.19999 -0.18225 -0.11971 -0.05182 -0.04725 -0.04094 -0.03670 0.00256 0.03515 0.03902 0.04274 0.05788 0.08194 0.08449 0.08816 0.09190 0.09456 0.10292 0.10817 0.11687 0.11959 0.12684 0.13709 0.13897 0.14754 0.14849 0.15618 0.15642 0.15960 0.16047 0.16314 0.16510 0.16589 0.17312 0.17678 0.17872 0.18508 0.19039 0.19200 0.19751 0.19867 0.20233 0.20530 0.21135 0.22322 0.22494 0.22738 0.23060 0.24066 0.25130 0.25641 0.26301 0.26886 0.27443 0.28039 0.28301 0.28509 0.28577 0.28823 0.29443 0.29700 0.29820 0.30448 0.30875 0.31092 0.31642 0.32117 0.33053 0.34002 0.34156 0.34779 0.35641 0.35765 0.36198 0.36515 0.37021 0.37267 0.37639 0.38332 0.39328 0.39689 0.40407 0.40480 0.40751 0.41103 0.41581 0.42064 0.42847 0.43143 0.43391 0.44352 0.44774 0.46123 0.46475 0.47274 0.47935 0.48457 0.49418 0.50116 0.51555 0.52318 0.53403 0.53812 0.54014 0.55580 0.56418 0.57039 0.57791 0.59832 0.60384 0.61358 0.62457 0.62752 0.63300 0.65843 0.67875 0.69027 0.69203 0.71559 0.73549 0.75229 0.76278 0.76966 0.77105 0.78143 0.78715 0.79481 0.80284 0.81402 0.82429 0.83638 0.85067 0.86004 0.86882 0.87648 0.88407 0.89267 0.90932 0.91868 0.92709 0.95220 0.95548 0.97505 0.98631 0.98865 1.00380 1.00693 1.01934 1.03075 1.03869 1.04365 1.04888 1.05977 1.06744 1.07452 1.08197 1.09353 1.10012 1.10398 1.11626 1.12859 1.13736 1.14434 1.17058 1.18835 1.20282 1.21219 1.22071 1.23715 1.25179 1.25624 1.27639 1.34219 1.35244 1.40716 1.43064 1.45721 1.50392 1.69094 1.72296 1.76065 1.77984 1.78966 22.25541 22.40934 22.43981 22.48723 22.49561 22.50350 22.50787 22.55529 22.56958 22.57393 22.59814 22.61443 22.61932 22.65985 22.69363 22.70556 22.72091 22.73348 22.78671 22.79339 22.81248 41.50915 41.54606 41.55303 41.55654 41.56976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.172876 -0.258603 -0.254613 -0.258174 -0.257291 0.180197 0.219877 0.179109 0.193477 -0.251925 0.307310 -0.693868 -0.360038 -0.556598 0.325070 -0.373562 -0.386213 -0.404388 0.294387 -0.375860 -0.378810 0.318367 -0.268048 -0.535760 -0.659614 -0.537132 0.258118 0.281301 0.265098 0.290716 0.252509 0.311290 0.256541 0.256280 0.243043 0.222889 0.231684 0.246718 0.226999 0.226425 0.212668 0.250988 0.235454 0.224152 0.223614 0.249093 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 O O O O O C C C C C C C C C C C C C C C C C C C C C -0.172876 -0.258603 -0.254613 -0.258174 -0.257291 0.180197 0.219877 0.179109 0.193477 -0.251925 0.307310 -0.154449 -0.094940 -0.265882 0.325070 -0.121054 -0.074923 -0.147847 0.294387 -0.119580 -0.135767 0.318367 0.186524 0.164382 0.039496 0.159728 0.00000 5.98880888e-01 -1.04546402e+00 2.47653128e-01 3.99336702e+02 -2.09629430e+01 3.05666818e+02 -9.90631038e+00 1.56725546e+01 1.43286561e+02 -5.6395 -3.0710 0.0005 0.0006 0.0008 1.6731 18.2723 34.6274 37.0771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2078 34.6163 37.0685 43.4831 47.8325 62.3975 76.7181 85.3620 97.2345 106.8572 132.1652 149.5858 154.1296 160.1795 182.6247 190.4429 209.4601 219.3959 234.2896 245.9702 262.1525 280.1946 306.0072 317.2524 321.0028 343.8401 365.2900 418.3656 424.1058 426.8877 443.3502 458.4661 490.4707 507.5366 531.0259 542.5638 569.9295 582.1783 622.6914 627.5981 648.8782 672.9485 693.5336 712.5209 738.6325 751.8856 765.6709 780.5651 812.0862 818.3249 826.9076 833.7322 840.7162 859.0404 886.6325 900.7583 918.2174 948.5832 957.4000 962.9936 967.8133 983.4239 993.6761 1002.1945 1005.2928 1017.0539 1067.7224 1095.8440 1111.7988 1112.3290 1113.7435 1120.0789 1142.9361 1154.0709 1156.9736 1158.4198 1170.0125 1182.2493 1189.1747 1232.4339 1240.3795 1253.6907 1271.4302 1276.9630 1311.3416 1317.2829 1343.1306 1354.5682 1370.7925 1387.4331 1392.1672 1426.6714 1428.0233 1431.8386 1437.1624 1456.5652 1458.3989 1462.2708 1467.0979 1468.7433 1469.9810 1472.3067 1475.6373 1484.5597 1500.0836 1558.7624 1577.2279 1593.9626 1604.1746 1621.3805 1628.1908 1629.7627 2964.4345 2965.0689 2994.3707 2994.5258 3027.7159 3054.5348 3055.6080 3074.0015 3089.9902 3094.5473 3120.3762 3128.5034 3129.4667 3133.2408 3138.6979 3146.3146 3160.1302 3164.3159 3167.9836 3171.0666 4.4681 3.7201 4.4743 6.8296 4.1633 3.9949 4.4727 4.1272 4.2623 3.7786 4.4969 4.6941 4.3035 4.1235 3.3385 2.7971 1.6348 1.5406 1.2636 3.1479 2.5520 2.7068 3.9581 3.9455 4.5356 5.9113 6.3786 3.2065 3.2551 3.2630 4.4222 4.3108 4.8177 4.0336 5.0928 3.6429 6.4023 4.1541 6.1049 4.9907 4.0107 5.5351 4.4927 5.0429 5.0587 4.4037 5.9318 3.2861 1.5124 1.5518 2.8063 3.3293 1.6388 1.5148 2.6634 2.2546 5.3883 1.4304 2.0131 1.9282 3.4399 7.9620 3.1406 2.3807 1.4249 3.0035 2.9472 2.2102 1.2600 1.2582 2.2430 1.4399 1.7203 1.4423 1.6510 1.3820 2.5403 1.6176 1.8193 4.3833 2.5776 1.5743 1.5465 1.1224 1.4138 1.4908 3.4905 1.3412 4.9195 5.2744 1.2299 2.0496 1.4733 1.4363 1.1856 1.0971 3.2641 1.0429 1.0523 1.0499 1.4786 1.0820 1.5555 1.0527 2.5879 6.9618 9.0497 8.1197 8.3997 7.0315 8.5533 8.5335 1.0328 1.0327 1.0487 1.0492 1.0597 1.1042 1.1043 1.0974 1.0975 1.1032 1.1056 1.0999 1.0995 1.0922 1.0884 1.0889 1.0916 1.0948 1.0953 1.0955 0.0009 0.0026 0.0036 0.0076 0.0056 0.0092 0.0155 0.0177 0.0237 0.0254 0.0463 0.0619 0.0602 0.0623 0.0656 0.0598 0.0423 0.0437 0.0409 0.1122 0.1033 0.1252 0.2184 0.2340 0.2754 0.4118 0.5015 0.3307 0.3450 0.3503 0.5121 0.5338 0.6828 0.6122 0.8461 0.6318 1.2253 0.8295 1.3947 1.1582 0.9949 1.4769 1.2732 1.5084 1.6261 1.4668 2.0489 1.1796 0.5877 0.6123 1.1306 1.3635 0.6824 0.6586 1.2336 1.0778 2.6767 0.7584 1.0872 1.0535 1.8984 4.5368 1.8270 1.4088 0.8484 1.8305 1.9796 1.5638 0.9176 0.9172 1.6393 1.0644 1.3240 1.1318 1.3021 1.0927 2.0489 1.3321 1.5158 3.9226 2.3365 1.4579 1.4730 1.0783 1.4324 1.5241 3.7100 1.4499 5.4465 5.9820 1.4045 2.4579 1.7702 1.7349 1.4428 1.3714 4.0904 1.3138 1.3344 1.3345 1.8825 1.3819 1.9957 1.3670 3.4311 9.9662 13.2640 12.1548 12.7356 10.8911 13.3596 13.3544 5.3473 5.3493 5.5400 5.5433 5.7233 6.0697 6.0747 6.1096 6.1739 6.2245 6.3422 6.3426 6.3446 6.3174 6.3173 6.3510 6.4230 6.4589 6.4768 6.4904 1.3422 0.1085 1.6216 1.5458 0.2945 1.4587 3.2667 1.5918 2.8550 4.6193 3.7256 0.7904 0.7406 1.8700 3.9573 3.7484 3.9677 1.4285 0.2133 6.8875 1.8468 4.7624 4.9562 9.6339 3.8181 0.6666 3.3362 7.4572 10.4572 2.3945 0.0371 3.2380 28.4795 19.3618 3.0308 1.6222 33.1860 7.2023 2.5418 9.2708 8.2642 1.9300 3.9281 3.9237 6.9164 17.9539 13.8994 2.7057 11.7405 30.3705 2.4537 25.8440 23.0654 51.8056 22.4751 8.8155 6.7677 0.2392 4.9552 39.8833 51.4100 62.7318 16.8626 16.5942 3.2313 84.3189 6.5527 85.1455 0.2603 0.1638 245.6330 41.3737 37.1998 5.9669 10.4240 6.8907 127.2764 222.2606 52.2395 214.6786 218.5402 6.6783 32.3147 5.9221 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