Gaussian 09 GINC-KIMIK2028 CBGUSER 000239638 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 351.67529999999977 0 1 AuxInfo=1/0/N:22,23,25,26,21,24,18,12,19,13,16,17,9,20,14,10,15,11,6,7,8,1,2,4,3,5/E:(1,2)(7,9)(8,10)(11,12)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,26.1/rA:45ClOOO1O1CC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s7;s5s8;s10;s11;s2s7;s3s8;s12;s13;s14s16;s15s17;s1s9;s9;s16;s17;s20;s21;s24s25;s6;s12;s12;s13;s13;s18;s19;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-844.inp" -scrdir="/scratch/" chk=000239638.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 000239638 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 35 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 34.9688527 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 15 16 16 17 17 18 19 20 21 21 22 22 22 23 23 23 24 24 25 25 26 20 14 44 15 45 10 11 7 8 9 27 10 14 11 15 20 21 12 13 16 28 29 17 30 31 18 19 18 22 19 23 32 33 24 25 34 35 36 37 38 39 40 26 41 26 42 43 1.736 1.3582 0.9936 1.3495 1.0435 1.2274 1.2192 1.5118 1.5147 1.518 1.1441 1.461 1.3666 1.4544 1.3767 1.4051 1.4049 1.5209 1.5349 1.4924 1.1167 1.1169 1.4923 1.1129 1.1152 1.4596 1.4559 1.3497 1.4899 1.3482 1.4906 1.0877 1.0899 1.3982 1.3966 1.0981 1.0997 1.1019 1.1002 1.0999 1.1013 1.0993 1.3958 1.0892 1.3981 1.0883 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|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 14 15 7 7 7 8 8 9 6 6 10 6 6 11 6 6 20 4 4 7 5 5 8 10 10 10 16 16 28 11 11 11 17 17 30 2 2 7 3 3 8 12 12 18 13 13 19 14 14 16 15 15 17 1 1 9 9 9 25 16 16 16 35 35 36 17 17 17 38 38 39 20 20 26 21 21 26 24 24 25 2 3 6 6 6 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 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 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 44 45 8 9 27 9 27 27 10 14 14 11 15 15 20 21 21 7 12 12 8 13 13 16 28 29 28 29 29 17 30 31 30 31 31 7 18 18 8 19 19 18 22 22 19 23 23 16 32 32 17 33 33 9 24 24 25 34 34 35 36 37 36 37 37 38 39 40 39 40 40 26 41 41 26 42 42 25 43 43 112.8868 112.2062 111.3072 114.9567 104.4615 114.255 104.3809 106.2434 113.7395 127.3418 118.8903 123.2428 118.8412 117.8175 121.1996 122.2894 116.5092 123.1962 117.3984 119.4009 126.1552 116.3994 117.4434 116.326 107.7579 107.7254 110.4529 110.3762 103.3673 116.569 108.0268 106.8058 110.8242 109.7357 104.0817 119.6044 117.0898 123.2691 124.2569 111.5717 124.1711 121.2298 116.1463 122.6237 120.9776 116.4265 122.595 120.8053 117.4075 121.7845 119.9962 116.4023 123.6013 121.2002 115.9809 122.8164 121.6267 119.1107 119.2296 112.9415 111.1179 112.138 106.6523 106.7779 106.8335 112.6766 110.9454 112.1486 106.7883 106.9209 107.0196 119.151 120.3412 120.5077 120.3561 119.6445 119.9991 119.5067 120.0617 120.4305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 44 44 45 45 8 8 9 9 27 27 7 7 9 9 27 27 7 7 8 8 27 27 6 6 14 14 6 6 10 10 6 6 15 15 6 6 11 11 6 6 21 21 6 6 20 20 4 4 4 7 7 7 5 5 5 8 8 8 10 10 28 28 29 29 11 11 30 30 31 31 2 2 7 7 3 3 8 8 12 12 22 22 12 12 12 18 18 18 13 13 23 23 13 13 13 19 19 19 1 1 9 9 9 9 34 34 20 20 41 41 21 21 42 42 2 2 3 3 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 14 14 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 20 20 20 20 21 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 22 22 22 22 22 22 19 19 19 19 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 18 8 19 10 14 10 14 10 14 11 15 11 15 11 15 20 21 20 21 20 21 4 12 4 12 2 18 2 18 5 13 5 13 3 19 3 19 1 24 1 24 25 34 25 34 16 28 29 16 28 29 17 30 31 17 30 31 18 22 18 22 18 22 19 23 19 23 19 23 16 32 16 32 17 33 17 33 14 32 14 32 35 36 37 35 36 37 15 33 15 33 38 39 40 38 39 40 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 43 -172.0853 10.0465 -14.1975 165.6051 -81.1125 96.9107 146.9849 -34.9918 30.9675 -151.0093 -68.7774 107.5312 63.4811 -120.2104 179.0916 -4.5998 -102.2023 78.2979 127.3098 -52.19 12.7896 -166.7102 -4.2865 176.503 177.5084 -1.7021 7.4619 -174.8082 -174.6049 3.125 17.1315 -163.4049 -159.2125 20.2511 -8.8959 171.326 167.6136 -12.1645 2.9943 -177.6141 -177.4782 1.9135 177.5606 -4.5483 -1.9613 175.9298 179.9807 55.3811 -55.5485 -0.7634 -125.363 123.7074 161.1341 35.6314 -75.8114 -18.3823 -143.885 104.6722 2.0034 -177.8535 125.2139 -54.643 -121.0991 59.044 8.081 -171.5702 132.1638 -47.4874 -113.4424 66.9063 175.8581 -4.7222 -1.9249 177.4948 -178.5075 1.6525 1.2953 -178.5447 -0.7971 179.8089 179.0503 -0.3436 -170.5415 69.6529 -49.8374 9.6038 -110.2018 130.3078 0.5268 -179.6452 -179.8439 -0.0159 -166.4406 73.882 -45.7339 13.9143 -105.7631 134.621 178.8615 -1.0573 -0.5596 179.5216 0.6874 -179.5199 -177.2013 2.5914 -0.816 179.5736 179.1027 -0.5078 0.7553 -179.6357 -179.0366 0.5723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100283 LenC2= 17153 LenP2D= 53261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.31D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00383 0.00694 0.00840 0.00902 0.01236 0.01289 0.01334 0.01383 0.01406 0.01491 0.01612 0.01648 0.01716 0.01881 0.01979 0.02028 0.02048 0.02071 0.02100 0.02123 0.02128 0.02130 0.02138 0.02161 0.02270 0.02413 0.02732 0.02840 0.03242 0.03637 0.03956 0.04071 0.05697 0.06366 0.06473 0.06545 0.07148 0.07157 0.07327 0.07341 0.08447 0.08796 0.10746 0.10797 0.12097 0.12119 0.14941 0.15953 0.15984 0.15997 0.15998 0.16000 0.16000 0.16001 0.16001 0.16002 0.16007 0.16012 0.16032 0.19547 0.20523 0.22030 0.22228 0.22742 0.23353 0.23401 0.23451 0.23638 0.23841 0.24720 0.24857 0.24985 0.24996 0.25091 0.25684 0.26391 0.26935 0.28048 0.28853 0.29526 0.29929 0.30636 0.31251 0.31853 0.31914 0.32047 0.32074 0.32317 0.32467 0.32646 0.33421 0.33460 0.33520 0.33549 0.33662 0.33684 0.33712 0.33752 0.33841 0.34489 0.34818 0.34885 0.35013 0.35053 0.35099 0.36244 0.36425 0.37000 0.37284 0.38461 0.40717 0.41968 0.43037 0.43551 0.45769 0.46352 0.46741 0.48404 0.48963 0.51131 0.53056 0.53379 0.54253 0.55474 0.72499 0.79822 0.93709 1.47867 RFO step: Lambda=-5.41675842D-07. 1 2 3 0.00165234 0.00000140 0.00000000 0.00000105 0.00000038 0.00000038 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.48200 2.60675 1.87100 2.59023 1.98581 2.45147 2.42177 2.89526 2.90579 2.90390 2.09577 2.73455 2.63808 2.75956 2.66221 2.67768 2.67899 2.88140 2.91059 2.85146 2.09411 2.09971 2.85573 2.09542 2.10125 2.76459 2.76566 2.58564 2.85332 2.58206 2.85602 2.07640 2.06890 2.65831 2.66536 2.06045 2.08409 2.09321 2.09290 2.08440 2.09359 2.09406 2.66850 2.06709 2.66932 2.06999 2.06990 1.96186 1.92844 1.92253 2.01903 1.81740 2.02676 1.84571 1.80624 2.02411 2.20191 2.05607 2.13617 2.08803 2.05023 2.10221 2.15834 2.02032 2.13889 2.04111 2.10309 2.15115 2.06488 2.06716 2.04397 1.88064 1.86852 1.93032 1.90548 1.82105 2.05823 1.87814 1.85722 1.92685 1.90685 1.82089 2.07268 2.05870 2.15124 2.14549 1.98935 2.14813 2.07731 2.05720 2.14851 2.08101 2.05555 2.14652 2.12668 2.05962 2.09679 2.12248 2.02757 2.13271 2.09526 2.02857 2.15922 2.12976 2.07036 2.08293 1.95323 1.93651 1.93953 1.88543 1.88678 1.85871 1.95039 1.94017 1.93727 1.88749 1.88677 1.85822 2.07442 2.09522 2.11346 2.09993 2.08731 2.09594 2.08245 2.09047 2.11022 -2.86814 0.30850 -0.55022 2.56989 -1.36325 1.72675 2.57802 -0.61517 0.60879 -2.58439 -1.20463 1.79142 1.13340 -2.15373 3.12477 -0.16236 -1.12945 2.08840 2.85996 -0.20538 0.84624 -2.21910 -0.03511 3.12198 -3.12961 0.02748 0.16193 -3.01668 -3.03210 0.07247 0.15896 -2.98194 -2.84008 0.30221 -0.17436 2.99066 2.82877 -0.28939 0.02722 -3.09602 3.09836 -0.02489 3.08759 -0.07196 0.01898 -3.14057 3.04155 0.85335 -1.09671 -0.11469 -2.30290 2.03023 2.96806 0.77585 -1.16769 -0.17420 -2.36641 1.97324 0.10601 -3.05452 2.26922 -0.89131 -2.01982 1.10284 0.01715 -3.10930 2.18532 -0.94113 -2.10505 1.05169 3.02226 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0.00048 0.00059 0.00061 0.00052 0.00045 0.00061 0.00054 0.00069 0.00062 -0.00043 -0.00051 -0.00055 -0.00063 -0.00044 -0.00051 0.00003 0.00012 -0.00038 -0.00029 -0.00050 -0.00039 0.00004 0.00016 0.00007 -0.00002 0.00015 0.00006 0.00091 0.00094 0.00099 0.00084 0.00087 0.00092 0.00017 0.00004 0.00025 0.00012 -0.00061 -0.00071 -0.00064 -0.00069 -0.00079 -0.00072 -0.00049 -0.00034 0.00018 0.00034 0.00029 0.00029 0.00005 0.00005 -0.00035 0.00011 -0.00050 -0.00005 0.00012 -0.00034 0.00012 -0.00033 -0.00058 -0.00018 0.00001 -0.00033 0.00030 -0.00005 0.00002 0.00041 -0.00043 0.00007 0.00012 -0.00030 -0.00004 -0.00030 0.00002 0.00016 -0.00041 -0.00012 0.00000 -0.00001 0.00002 0.00003 -0.00014 0.00005 -0.00004 -0.00004 -0.00013 -0.00007 -0.00004 -0.00008 -0.00006 -0.00002 0.00002 -0.00012 0.00015 0.00012 -0.00003 -0.00003 -0.00005 -0.00003 -0.00004 -0.00002 -0.00002 0.00004 -0.00014 -0.00002 -0.00004 0.00012 0.00030 0.00034 -0.00053 -0.00007 0.00025 0.00007 -0.00008 0.00017 -0.00032 0.00012 0.00055 -0.00044 0.00002 -0.00027 0.00005 0.00023 0.00007 -0.00005 -0.00002 0.00015 -0.00028 0.00013 -0.00014 0.00003 -0.00007 0.00019 -0.00005 0.00005 0.00000 -0.00027 -0.00006 -0.00006 0.00036 0.00004 0.00014 -0.00003 -0.00011 0.00003 -0.00004 0.00002 0.00005 -0.00004 -0.00001 -0.00002 0.00005 -0.00003 -0.00006 -0.00007 0.00012 0.00002 -0.00010 0.00008 0.00030 0.00005 -0.00035 0.00000 0.00007 -0.00007 -0.00008 -0.00011 -0.00002 0.00006 0.00012 0.00004 -0.00006 0.00005 -0.00013 0.00010 0.00005 0.00000 0.00023 -0.00020 -0.00003 -0.00006 0.00000 0.00006 -0.00005 0.00004 0.00002 0.00304 0.00303 0.00059 0.00100 -0.00053 -0.00123 -0.00073 -0.00144 -0.00034 -0.00104 -0.00096 0.00005 -0.00115 -0.00013 -0.00107 -0.00005 -0.00036 -0.00053 -0.00059 -0.00075 -0.00074 -0.00091 0.00048 0.00068 0.00114 0.00134 0.00055 0.00056 -0.00016 -0.00015 0.00059 0.00013 -0.00037 -0.00082 -0.00021 -0.00065 0.00081 0.00036 -0.00016 -0.00048 -0.00002 -0.00034 0.00014 0.00021 0.00000 0.00007 -0.00159 -0.00176 -0.00180 -0.00178 -0.00195 -0.00199 0.00071 0.00104 0.00114 0.00114 0.00147 0.00157 0.00103 0.00095 0.00112 0.00104 0.00126 0.00118 -0.00101 -0.00105 -0.00145 -0.00149 -0.00123 -0.00127 -0.00059 -0.00028 -0.00060 -0.00029 -0.00063 -0.00033 -0.00022 0.00009 0.00011 -0.00021 0.00019 -0.00013 0.00119 0.00125 0.00128 0.00111 0.00117 0.00120 0.00055 0.00023 0.00059 0.00027 -0.00144 -0.00156 -0.00151 -0.00148 -0.00160 -0.00155 0.00013 0.00023 0.00044 0.00054 0.00023 0.00030 0.00015 0.00022 -0.00020 0.00010 -0.00030 0.00000 -0.00012 -0.00042 -0.00019 -0.00049 3.48142 2.60657 1.87101 2.58990 1.98612 2.45141 2.42179 2.89567 2.90536 2.90397 2.09588 2.73425 2.63804 2.75926 2.66223 2.67784 2.67858 2.88128 2.91059 2.85145 2.09413 2.09974 2.85560 2.09547 2.10122 2.76455 2.76553 2.58557 2.85327 2.58198 2.85596 2.07638 2.06891 2.65819 2.66551 2.06057 2.08406 2.09318 2.09285 2.08437 2.09354 2.09404 2.66849 2.06714 2.66918 2.06998 2.06986 1.96198 1.92874 1.92287 2.01850 1.81733 2.02702 1.84578 1.80616 2.02428 2.20159 2.05618 2.13671 2.08759 2.05024 2.10194 2.15840 2.02055 2.13896 2.04106 2.10307 2.15130 2.06460 2.06729 2.04384 1.88066 1.86846 1.93050 1.90543 1.82111 2.05824 1.87787 1.85716 1.92679 1.90721 1.82093 2.07282 2.05867 2.15113 2.14552 1.98931 2.14815 2.07736 2.05715 2.14850 2.08099 2.05560 2.14649 2.12662 2.05955 2.09691 2.12250 2.02747 2.13279 2.09556 2.02862 2.15887 2.12976 2.07043 2.08286 1.95314 1.93641 1.93951 1.88548 1.88690 1.85875 1.95033 1.94022 1.93714 1.88759 1.88682 1.85822 2.07466 2.09502 2.11343 2.09986 2.08731 2.09600 2.08240 2.09051 2.11023 -2.86510 0.31153 -0.54963 2.57088 -1.36378 1.72552 2.57728 -0.61661 0.60845 -2.58544 -1.20559 1.79148 1.13226 -2.15386 3.12371 -0.16241 -1.12981 2.08788 2.85937 -0.20614 0.84549 -2.22001 -0.03463 3.12267 -3.12847 0.02882 0.16248 -3.01612 -3.03226 0.07232 0.15955 -2.98180 -2.84045 0.30139 -0.17456 2.99001 2.82958 -0.28903 0.02706 -3.09651 3.09834 -0.02522 3.08772 -0.07175 0.01898 -3.14049 3.03997 0.85159 -1.09851 -0.11647 -2.30484 2.02824 2.96877 0.77689 -1.16655 -0.17306 -2.36494 1.97481 0.10703 -3.05357 2.27034 -0.89027 -2.01856 1.10402 0.01614 -3.11035 2.18387 -0.94262 -2.10628 1.05041 3.02167 -0.10387 -0.08319 3.07446 -2.98846 0.12268 0.13202 -3.04003 -0.01358 3.11162 -3.13511 -0.00991 -3.10145 1.07440 -0.99013 0.02030 -2.08704 2.13161 0.00963 -3.09965 3.13530 0.02601 -3.13454 1.03788 -1.02691 0.02276 -2.08800 2.13039 -3.11085 0.01725 0.01335 3.14145 -0.00148 3.13619 -3.12507 0.01259 0.00575 3.13706 -3.12221 0.00910 -0.01143 3.14056 3.13411 0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000040 0.007374 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.018817e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 15 16 16 17 17 18 19 20 21 21 22 22 22 23 23 23 24 24 25 25 26 20 14 44 15 45 10 11 7 8 9 27 10 14 11 15 20 21 12 13 16 28 29 17 30 31 18 19 18 22 19 23 32 33 24 25 34 35 36 37 38 39 40 26 41 26 42 43 1.8426 1.3794 0.9901 1.3707 1.0508 1.2973 1.2815 1.5321 1.5377 1.5367 1.109 1.4471 1.396 1.4603 1.4088 1.417 1.4177 1.5248 1.5402 1.5089 1.1082 1.1111 1.5112 1.1088 1.1119 1.463 1.4635 1.3683 1.5099 1.3664 1.5113 1.0988 1.0948 1.4067 1.4104 1.0903 1.1029 1.1077 1.1075 1.103 1.1079 1.1081 1.4121 1.0939 1.4125 1.0954 1.0953 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 14 15 7 7 7 8 8 9 6 6 10 6 6 11 6 6 20 4 4 7 5 5 8 10 10 10 16 16 28 11 11 11 17 17 30 2 2 7 3 3 8 12 12 18 13 13 19 14 14 16 15 15 17 1 1 9 9 9 25 16 16 16 35 35 36 17 17 17 38 38 39 20 20 26 21 21 26 24 24 25 2 3 6 6 6 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 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 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 44 45 8 9 27 9 27 27 10 14 14 11 15 15 20 21 21 7 12 12 8 13 13 16 28 29 28 29 29 17 30 31 30 31 31 7 18 18 8 19 19 18 22 22 19 23 23 16 32 32 17 33 33 9 24 24 25 34 34 35 36 37 36 37 37 38 39 40 39 40 40 26 41 41 26 42 42 25 43 43 112.4064 110.4915 110.1527 115.6817 104.1294 116.125 105.7514 103.4898 115.9732 126.1602 117.804 122.3933 119.6351 117.4694 120.4475 123.6639 115.7558 122.5491 116.9471 120.4981 123.2516 118.3091 118.4393 117.1111 107.7525 107.0586 110.599 109.1761 104.3386 117.9281 107.6096 106.4111 110.4006 109.2545 104.3292 118.7557 117.9547 123.257 122.9278 113.9816 123.0786 119.0212 117.8687 123.1005 119.233 117.7742 122.9868 121.8495 118.0073 120.137 121.6092 116.171 122.1953 120.0496 116.2285 123.7142 122.0264 118.6228 119.3429 111.9116 110.954 111.1267 108.027 108.1046 106.4962 111.7494 111.1638 110.9975 108.1452 108.1041 106.4682 118.8557 120.0474 121.0922 120.317 119.5941 120.0885 119.3157 119.775 120.9064 -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 = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 44 44 45 45 8 8 9 9 27 27 7 7 9 9 27 27 7 7 8 8 27 27 6 6 14 14 6 6 10 10 6 6 15 15 6 6 11 11 6 6 21 21 6 6 20 20 4 4 4 7 7 7 5 5 5 8 8 8 10 10 28 28 29 29 11 11 30 30 31 31 2 2 7 7 3 3 8 8 12 12 22 22 12 12 12 18 18 18 13 13 23 23 13 13 13 19 19 19 1 1 9 9 9 9 34 34 20 20 41 41 21 21 42 2 2 3 3 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 14 14 15 15 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 20 20 20 20 21 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 22 22 22 22 22 22 19 19 19 19 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 18 8 19 10 14 10 14 10 14 11 15 11 15 11 15 20 21 20 21 20 21 4 12 4 12 2 18 2 18 5 13 5 13 3 19 3 19 1 24 1 24 25 34 25 34 16 28 29 16 28 29 17 30 31 17 30 31 18 22 18 22 18 22 19 23 19 23 19 23 16 32 16 32 17 33 17 33 14 32 14 32 35 36 37 35 36 37 15 33 15 33 38 39 40 38 39 40 26 41 26 41 26 42 26 42 25 43 25 43 24 43 24 -164.3323 17.6758 -31.5253 147.2436 -78.1087 98.9352 147.7094 -35.2466 34.8813 -148.0748 -69.0202 102.641 64.9393 -123.3995 179.0364 -9.3024 -64.7125 119.6566 163.8634 -11.7675 48.4858 -127.1452 -2.0115 178.8764 -179.3135 1.5743 9.2781 -172.8432 -173.7263 4.1525 9.1075 -170.8524 -162.7246 17.3155 -9.99 171.3525 162.0767 -16.5808 1.5598 -177.389 177.5229 -1.4259 176.9056 -4.1229 1.0873 -179.9413 174.2682 48.8934 -62.8369 -6.5713 -131.9462 116.3235 170.0571 44.453 -66.9036 -9.9809 -135.5851 113.0583 6.0737 -175.0114 130.0165 -51.0685 -115.7271 63.1878 0.9828 -178.1497 125.2095 -53.923 -120.6102 60.2572 173.1627 -5.935 -4.7319 176.1703 -171.1899 7.0475 7.5769 -174.1857 -0.7844 178.2945 -179.6393 -0.5604 -177.7683 61.4868 -56.8036 1.099 -119.6458 122.0638 0.5204 -177.6102 179.6054 1.4748 -179.5138 59.5557 -58.7515 1.3887 -119.5418 122.1509 -178.2461 0.9751 0.7396 179.9608 -0.098 179.6732 -179.0623 0.709 0.3408 179.7346 -178.872 0.5218 -0.6479 179.9653 179.582 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.67529999999977 AuxInfo=1/0/N:22,23,25,26,21,24,18,12,19,13,16,17,9,20,14,10,15,11,6,7,8,1,2,4,3,5/E:(1,2)(7,9)(8,10)(11,12)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,26.1/rA:45ClOOO1O1CC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s7;s5s8;s10;s11;s2s7;s3s8;s12;s13;s14s16;s15s17;s1s9;s9;s16;s17;s20;s21;s24s25;s6;s12;s12;s13;s13;s18;s19;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.935783 0.000000 4.230560 5.734750 0.000000 4.155082 4.714578 2.711285 0.000000 5.967797 3.020612 4.732970 4.933839 0.000000 3.097241 2.958768 2.881052 2.766191 3.035651 0.000000 3.885772 2.355074 3.727969 2.367384 3.235517 1.511827 0.000000 4.294175 3.777540 2.410040 3.272098 2.386283 1.514740 2.498861 0.000000 2.741412 2.808817 4.041639 4.139434 3.427466 1.518008 2.554724 2.547147 0.000000 4.335672 3.683107 3.518841 1.227355 4.306406 2.489699 1.461009 3.197123 3.778866 0.000000 5.513567 3.733566 3.691417 4.437893 1.219237 2.612521 3.226563 1.454441 3.241881 4.107279 0.000000 5.601614 4.225534 4.884112 2.353232 5.166366 3.906805 2.574790 4.545164 5.074454 1.520939 5.202514 0.000000 6.642757 5.207458 4.184435 5.534099 2.346625 3.965017 4.698989 2.555206 4.521160 5.401565 1.534909 6.472940 0.000000 4.758638 1.358221 5.047231 3.569924 3.222374 2.580651 1.366627 3.449630 3.084249 2.435471 3.695461 2.871049 5.207139 0.000000 4.638469 5.097344 1.349509 3.254672 3.553065 2.490345 3.450316 1.376749 3.592117 3.650189 2.424810 5.009812 2.844308 4.596685 0.000000 6.256187 3.642980 5.994118 3.666172 5.053844 4.407847 2.900785 5.097380 5.305298 2.560012 5.433456 1.492375 6.781643 2.443302 5.860262 0.000000 6.792608 6.274963 3.572771 5.456809 3.642146 4.407610 5.258995 2.903484 5.171617 5.646734 2.575289 6.785323 1.492346 6.051583 2.429014 7.380390 0.000000 5.911250 2.404318 6.053860 4.100595 4.233909 3.920306 2.487284 4.675864 4.525790 2.874591 4.821496 2.477374 6.250862 1.459594 5.697290 1.349662 7.074996 0.000000 5.953465 6.228899 2.320689 4.503833 4.080074 3.863696 4.776905 2.503348 4.815143 4.935102 2.886453 6.167197 2.473063 5.809193 1.455911 6.991621 1.348238 6.845182 0.000000 1.736029 3.829263 4.555008 4.671898 4.826915 2.547246 3.512224 3.686465 1.405096 4.499866 4.564313 5.787746 5.732081 4.085658 4.442342 6.117701 6.206227 5.427844 5.684574 0.000000 4.013614 2.561159 5.086134 5.277452 2.989024 2.560575 3.328052 3.108561 1.404887 4.732190 3.163447 5.870402 4.341073 3.373932 4.330757 5.800857 5.318194 4.773965 5.314973 2.389594 0.000000 7.627164 4.895484 7.313089 4.880824 6.303887 5.894945 4.389988 6.519434 6.775496 3.906735 6.761158 2.531125 8.032726 3.834627 7.219623 1.489896 8.623652 2.491899 8.270245 7.553242 7.208105 0.000000 8.185906 7.653092 4.809898 6.810546 4.844892 5.896618 6.723651 4.393402 6.601183 7.050885 3.920493 8.111962 2.535546 7.467076 3.824014 8.700175 1.490597 8.425667 2.490952 7.601460 6.642415 9.866540 0.000000 2.663706 4.519047 5.837363 6.060781 5.660871 3.848806 4.753602 4.859279 2.461419 5.831653 5.522052 7.043875 6.587190 5.083206 5.650315 7.217219 7.161606 6.389951 6.772880 1.398177 2.791399 8.608194 8.477051 0.000000 4.499519 3.487912 6.257417 6.537062 4.177906 3.847267 4.609315 4.422757 2.445758 6.007743 4.412889 7.106993 5.398936 4.516876 5.553982 6.942507 6.391910 5.832740 6.455243 2.765525 1.396550 8.299447 7.613316 2.413546 0.000000 3.972782 4.379134 6.580482 6.875099 5.390788 4.357277 5.204849 5.155515 2.839860 6.480834 5.454923 7.629962 6.437581 5.265453 6.121240 7.586593 7.236978 6.569904 7.106642 2.409240 2.424561 8.950963 8.475333 1.395801 1.398091 0.000000 2.448415 3.931058 2.286681 2.280176 4.098504 1.144150 2.111549 2.112913 2.141278 2.483296 3.484876 3.987493 4.646815 3.378212 2.466712 4.798358 4.755053 4.568875 3.909249 2.580722 3.443392 6.248483 6.211720 3.971091 4.575615 4.790453 0.000000 6.411882 5.029459 4.949395 2.624661 5.435230 4.505185 3.311836 4.820884 5.823771 2.143933 5.390310 1.116747 6.479103 3.685816 5.079895 2.153846 6.654093 3.238525 6.047589 6.625827 6.591197 2.776917 7.865666 7.930792 7.896282 8.497831 4.558899 0.000000 5.625641 4.959395 5.330062 2.625255 6.178432 4.531227 3.301819 5.337695 5.612502 2.143598 6.154623 1.116873 7.434539 3.651957 5.691772 2.152971 7.651844 3.215270 6.903488 6.092564 6.541531 2.807984 8.988779 7.324723 7.700757 8.054304 4.383140 1.752497 0.000000 7.587654 5.520005 5.040790 6.107326 2.509428 4.737785 5.203649 3.390255 5.343127 5.858358 2.156825 6.727660 1.112949 5.516547 3.729585 6.892856 2.155611 6.372000 3.270938 6.634339 5.028220 8.013690 2.738039 7.478063 6.075463 7.229029 5.500671 6.627295 7.760321 0.000000 6.812443 5.482151 4.843177 6.341255 2.741949 4.401764 5.305692 3.145321 4.599149 6.184962 2.142324 7.323842 1.115237 5.730369 3.529147 7.553231 2.143565 6.877266 3.157839 5.722719 4.183962 8.843393 2.863077 6.367690 5.006172 6.048598 5.114263 7.434641 8.264698 1.756813 0.000000 6.696177 2.591794 7.052526 5.186351 4.622326 4.762112 3.433130 5.479096 5.145105 3.959520 5.414065 3.480390 6.806289 2.185176 6.593818 2.133322 7.776575 1.087669 7.684050 6.045704 5.141025 2.745742 9.081550 6.843346 6.044814 6.846115 5.508259 4.163005 4.143121 6.820973 7.350575 0.000000 6.383664 7.195932 2.452830 4.854796 5.158240 4.656384 5.556166 3.440741 5.642501 5.499638 3.968962 6.701193 3.489985 6.683447 2.172282 7.676796 2.152230 7.667858 1.089914 6.356578 6.267340 8.909706 2.776289 7.456400 7.372981 7.908146 4.473109 6.491635 7.334279 4.205419 4.111988 8.561856 0.000000 4.899394 2.276538 5.223922 5.361521 2.049172 2.770438 3.284503 2.944003 2.163480 4.701170 2.534346 5.715473 3.715637 3.132175 4.266134 5.516167 4.897981 4.438580 5.106487 3.390245 1.098119 6.868235 6.172553 3.888499 2.157300 3.413104 3.838919 6.326176 6.530911 4.222105 3.615609 4.723722 6.141599 0.000000 8.159129 4.931867 8.149323 5.791572 6.588467 6.444578 4.941559 7.111920 7.143682 4.724419 7.211702 3.483332 8.507341 4.110309 7.949517 2.169438 9.245855 2.655170 9.001381 7.926675 7.405691 1.099709 10.484762 8.858744 8.386813 9.073492 6.915766 3.825796 3.770539 8.429290 9.242825 2.452710 9.715637 7.026287 0.000000 8.320818 5.510715 7.453617 5.152890 6.432923 6.329630 4.874917 6.722346 7.348509 4.281268 6.858938 2.892824 7.988534 4.424001 7.316094 2.148738 8.514903 3.160953 8.218075 8.235477 7.751726 1.101937 9.652912 9.351483 8.919703 9.665054 6.696936 2.700370 3.303078 7.853182 8.874071 3.413977 8.816866 7.300881 1.765828 0.000000 7.752675 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9.448014 9.466495 6.690683 3.119891 2.706989 8.689161 9.635475 3.547116 9.503241 8.709518 1.789410 1.774886 0.000000 9.395358 8.543676 4.896804 6.933323 5.905211 6.482896 7.303340 4.992947 7.330689 7.422221 4.789399 8.507299 3.530396 8.197507 4.128094 9.242818 2.176286 9.088806 2.666875 8.627212 7.125318 10.389826 1.103017 9.589944 8.237947 9.414631 6.643632 8.219577 9.317831 3.843610 3.852420 9.829485 2.471289 6.261851 10.995691 10.131630 11.115894 0.000000 9.614706 8.022897 5.541633 7.096717 5.173768 6.519570 7.091006 4.987872 7.381169 7.305726 4.318691 8.207880 2.880316 7.727886 4.514260 8.692560 2.172686 8.466904 3.255595 8.766668 7.102655 9.727240 1.107879 9.742516 8.249018 9.509667 6.941185 7.886772 9.152770 2.675723 3.250001 9.067307 3.550394 6.130575 10.207570 9.404830 10.573719 1.790301 0.000000 9.418760 8.082913 5.619995 7.540291 5.246668 6.429748 7.331258 4.935186 6.984322 7.777319 4.330179 8.903222 2.872047 8.015563 4.525408 9.400703 2.170788 8.994639 3.268120 8.343174 6.457558 10.596937 1.108131 9.135785 7.419094 8.721529 6.824360 8.769920 9.797891 3.174863 2.695507 9.591423 3.585533 5.464720 11.050432 10.435476 11.419069 1.790038 1.775218 0.000000 2.857447 4.770821 6.996539 6.671342 6.584683 4.735675 5.265441 6.034705 3.468493 6.260949 6.745545 7.219997 8.068996 5.372709 6.939049 7.310521 8.695084 6.484205 8.194064 2.171711 3.909511 8.589718 10.094540 1.093858 3.438430 2.187681 4.739681 8.229442 7.231900 8.851941 8.064152 6.848379 8.870707 4.999831 8.783495 9.467406 8.745698 10.583205 10.783168 10.189796 0.000000 5.718828 4.847816 6.878057 7.593739 4.709073 4.774968 5.816411 5.033916 3.456692 7.171000 4.916588 8.378340 5.675188 5.864007 6.059466 8.335661 6.557055 7.220513 6.700354 3.877937 2.171461 9.731541 7.614465 3.433251 1.095394 2.178669 5.372383 9.120663 8.936631 6.438265 5.116791 7.458899 7.562825 2.485745 9.817966 10.329315 10.340519 8.323061 8.280929 7.302802 4.351123 0.000000 4.942835 5.321828 7.806869 8.057148 6.394186 5.505467 6.341391 6.355835 3.970663 7.608941 6.649544 8.702346 7.711868 6.322259 7.361689 8.647624 8.491878 7.577819 8.321443 3.421621 3.445996 9.982939 9.708238 2.174868 2.187344 1.095343 5.821356 9.630066 8.980475 8.501060 7.362253 7.785234 9.092616 4.340779 10.049675 10.778384 10.366519 10.311693 10.417882 9.532422 2.520994 2.524330 0.000000 4.813599 0.990093 6.646381 5.585514 3.333084 3.919524 3.223372 4.633439 3.739058 4.411591 4.355268 4.707157 5.739273 1.980988 5.981055 3.857952 6.956702 2.494028 7.022067 4.140582 4.060314 4.912097 8.293121 4.761566 4.687739 5.007738 4.861133 5.516171 5.381749 5.846866 6.001139 2.269934 8.028837 4.279880 4.707554 5.609805 5.644971 9.124981 8.436699 8.566974 5.418226 5.301211 5.800418 0.000000 4.379319 5.266880 1.050848 1.523827 4.785177 2.593038 3.002195 2.579651 3.951823 2.516444 3.914250 3.854883 4.710432 4.382642 1.997886 5.073532 4.377655 5.243736 3.227333 4.637149 4.946168 6.387583 5.710629 5.977891 6.218621 6.666271 1.956357 3.985110 4.216581 5.362405 5.530921 6.303064 3.482403 4.951222 7.232762 6.522485 6.698618 5.791623 6.242094 6.458531 6.639253 7.038715 7.730873 6.147704 0.000000 0.2174674 0.1780874 0.1309948 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 19701 NPrTT= 100283 LenC2= 17107 LenP2D= 52965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.59D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1570.49692734655 -1570.09638906098 0.400538285572 -1570.30193651788 -0.205547456906 -1570.63213303777 -0.330196519887 -1570.90078635858 -0.268653320803 -1570.98076044451 -0.079974085932 -1571.00451185090 -0.023751406390 -1571.01816953798 -0.013657687086 -1571.01902985122 -0.000860313233 -1571.01923034580 -0.000200494581 -1571.01927193509 -0.000041589295 -1571.01928091417 -0.000008979077 -1571.01949126300 -0.000210348835 -1571.01949715550 -0.000005892497 -1571.01949243376 0.000004721739 -1571.01949912668 -0.000006692913 -1571.01949931254 -0.000000185860 -1571.01949931942 -0.000000006885 -1571.01949931983 -0.000000000406 -1571.01949931991 -0.000000000080 -1571.01949931997 -0.000000000065 -1571.01949932 21 1.565762024153e+03 -8.761869946709e+03 3.087482517700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12606563e+00 -1.13386724e+00 1.47238883e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 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 -0.006155762 -0.007630819 -0.045435860 -0.007653612 0.008759146 0.020110544 -0.023840765 0.006537029 -0.028334293 0.048728147 0.005244552 -0.065800234 -0.061084482 -0.002208772 0.061059486 -0.004684014 0.005081745 -0.017340924 0.009678225 -0.004552232 -0.018412818 -0.005679092 0.006754657 0.010944772 0.003162643 -0.001627057 -0.002519100 -0.043043910 -0.003065025 0.056637647 0.056944406 -0.003550586 -0.047364937 0.000506950 -0.003328782 -0.005090700 -0.000667271 -0.001533473 0.002459896 -0.013446189 -0.009716266 0.002381685 0.017383085 -0.004887697 -0.000840413 -0.007870652 -0.011742026 -0.005131914 0.012019890 -0.000572524 0.009040856 0.007947148 0.009604559 0.001324470 -0.006946696 0.001271667 -0.007080041 0.003758875 0.004849810 0.025101312 0.008589077 -0.002842514 0.014521644 -0.010003900 -0.007404086 0.005416922 0.012188131 -0.003813067 -0.002406054 -0.001812440 0.007986148 -0.000919374 0.001789647 -0.000104226 0.007296406 -0.001313694 0.009138799 0.002661863 -0.007171843 0.003338353 0.023136046 -0.001431305 0.003775066 0.001448206 0.001971002 0.000854987 0.003953069 -0.000744259 0.001856675 -0.002335286 -0.000758906 -0.000522916 -0.002239482 -0.005495569 -0.001416182 0.005002234 0.002295312 -0.000956848 -0.001219530 0.000951478 0.005571941 -0.005406673 -0.000656773 0.001646100 0.003012512 0.002011851 -0.004041581 -0.000989922 -0.000911819 -0.000459260 -0.004517149 0.000428238 -0.000286778 -0.003359750 0.000045282 -0.003874035 0.003529108 0.000666562 0.002602617 0.004501207 -0.000695245 0.001776435 -0.002973198 0.000591122 0.000633010 0.004947004 -0.000778550 0.005322363 0.001083222 0.001667869 0.000165234 -0.002871821 0.019521807 -0.012634142 0.003019359 0.065800234 0.015944242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1571.05464781610 -1571.05466526941 -0.000017453314 -1571.05466495786 0.000000311554 -1571.05466535359 -0.000000395727 -1571.05466536626 -0.000000012676 -1571.05466537045 -0.000000004190 -1571.05466537129 -0.000000000837 -1571.05466537127 0.000000000013 -1571.05466537131 -0.000000000036 -1571.05466537 9 1.564313970685e+03 -8.723710380610e+03 3.069327624871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97474 1.00986 1.08579 0.93409 1.79616 1.80107 1.79034 0.22815 0.22746 0.22860 0.83576 0.90109 0.76162 0.85860 0.93156 0.75269 1.13231 0.85936 0.95155 0.90721 1.25738 1.16378 1.03312 0.45591 0.39737 0.23370 1.13227 0.85945 0.94355 0.90086 1.17366 1.23567 1.05233 0.32478 0.49583 0.28093 1.13241 0.85934 0.95248 0.90112 1.09684 1.21945 1.08764 0.33501 0.44765 0.30681 1.13250 0.85918 0.96805 0.88383 1.16371 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0.25582 0.47914 0.15417 0.42698 0.19168 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 Cl 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 -0.085437 -0.391682 -0.399344 -0.338749 -0.257201 -0.371388 0.154352 0.123354 0.577682 0.132335 0.025284 -0.624044 -0.617153 0.279392 0.088815 0.513896 0.494901 -0.604181 -0.534824 -0.346691 -0.336368 -0.797745 -0.803069 -0.255241 -0.268901 -0.239530 0.258445 0.264050 0.270024 0.252650 0.249516 0.229356 0.265534 0.244900 0.233952 0.236220 0.232963 0.237386 0.227870 0.226704 0.250700 0.224640 0.228590 0.366689 0.381347 0.00000 -9.99806294e-01 -1.25039104e+00 1.47065523e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5413 -3.1782 3.7380 5.5255 -126.2836 -141.2174 -165.6236 8.8534 3.1726 2.8609 18.0913 3.1575 -21.2488 8.8534 3.1726 2.8609 62.8239 -27.4998 39.2588 -26.3459 -89.0626 50.9077 -5.7399 -3.4627 22.5666 -8.0492 -5270.8581 -4207.3959 -1932.4979 175.3492 -295.1577 143.6384 -32.6453 -345.9264 -151.6783 -1563.2236 -1152.6633 -1078.3510 -47.3360 -47.6675 84.1044 0 -1571.0546654 8.486E-9 6.457E-5 13.4504063,2.3475229,-15.7979291,6.5823224,2.3587766,2.1270069 C01 [X(C21H19Cl1O4)] -0.9998063 -1.250391 1.4706552 @ 0.000071126 0.000076510 0.000100374 -0.000015696 -0.000052293 -0.000086108 0.000178097 0.000027189 0.000197195 -0.000050376 -0.000055007 -0.000016334 0.000026490 -0.000029461 0.000015717 0.000230902 -0.000025823 0.000020649 -0.000118862 -0.000135403 -0.000123754 -0.000111659 -0.000019131 0.000104872 0.000085938 0.000093779 0.000204034 -0.000020352 0.000052802 0.000171169 0.000062137 0.000090350 -0.000129815 0.000002740 0.000029111 -0.000036021 0.000017124 -0.000031746 0.000001734 0.000016728 0.000071289 0.000073861 -0.000014622 -0.000011025 -0.000140796 0.000009125 0.000044407 0.000027159 -0.000033479 0.000007699 -0.000015888 0.000014640 -0.000017669 -0.000023981 -0.000032425 0.000008411 0.000050561 -0.000137075 -0.000015967 -0.000204783 -0.000127860 -0.000108450 -0.000140074 -0.000027769 -0.000012256 0.000002192 0.000017911 -0.000018657 -0.000004708 0.000078395 -0.000080107 0.000030794 -0.000054338 0.000096969 -0.000001979 0.000052478 -0.000006194 0.000002199 0.000009394 -0.000003717 -0.000052471 0.000008335 -0.000007005 -0.000006151 -0.000004930 0.000009890 -0.000003388 -0.000016820 -0.000007682 0.000005811 -0.000022418 0.000012736 0.000001537 0.000004373 0.000014375 -0.000000662 -0.000008282 -0.000011967 -0.000007867 0.000045014 -0.000032969 0.000008230 0.000009616 0.000021383 -0.000008819 -0.000000730 0.000024534 0.000005969 0.000019000 0.000005767 0.000004814 -0.000022619 -0.000003457 0.000007812 -0.000008155 0.000014849 0.000006872 -0.000018049 -0.000007689 -0.000002825 -0.000009563 -0.000004157 -0.000010048 0.000008674 -0.000006148 -0.000018910 -0.000001174 -0.000018204 -0.000005967 -0.000001783 -0.000000462 0.000014583 -0.000109202 0.000020599 -0.000016786 351.67529999999977 AuxInfo=1/0/N:22,23,25,26,21,24,18,12,19,13,16,17,9,20,14,10,15,11,6,7,8,1,2,4,3,5/E:(1,2)(7,9)(8,10)(11,12)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,26.1/rA:45ClOOO1O1CC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s7;s5s8;s10;s11;s2s7;s3s8;s12;s13;s14s16;s15s17;s1s9;s9;s16;s17;s20;s21;s24s25;s6;s12;s12;s13;s13;s18;s19;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000239638 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H19ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.67529999999977 0 1 AuxInfo=1/0/N:22,23,25,26,21,24,18,12,19,13,16,17,9,20,14,10,15,11,6,7,8,1,2,4,3,5/E:(1,2)(7,9)(8,10)(11,12)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,26.1/rA:45ClOOO1O1CC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s7;s5s8;s10;s11;s2s7;s3s8;s12;s13;s14s16;s15s17;s1s9;s9;s16;s17;s20;s21;s24s25;s6;s12;s12;s13;s13;s18;s19;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2078.inp" -scrdir="/scratch/" chk=000239638-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 000239638 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 35 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 34.9688527 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000458 0.000107 0.052830 0.013829 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.248905e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2519.0140522757 306 712 306 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.67529999999977 AuxInfo=1/0/N:22,23,25,26,21,24,18,12,19,13,16,17,9,20,14,10,15,11,6,7,8,1,2,4,3,5/E:(1,2)(7,9)(8,10)(11,12)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,26.1/rA:45ClOOO1O1CC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s7;s5s8;s10;s11;s2s7;s3s8;s12;s13;s14s16;s15s17;s1s9;s9;s16;s17;s20;s21;s24s25;s6;s12;s12;s13;s13;s18;s19;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.954878 0.000000 5.038390 5.765873 0.000000 4.073018 4.790170 2.545524 0.000000 5.751828 2.983144 4.789781 4.943006 0.000000 3.130291 2.970358 2.928113 2.830602 3.001207 0.000000 3.239624 2.388410 3.687844 2.407661 3.215167 1.532105 0.000000 4.638368 3.833402 2.441882 3.260522 2.413940 1.537678 2.516966 0.000000 2.831568 2.809667 4.156820 4.235080 3.381598 1.536679 2.597951 2.608979 0.000000 3.766032 3.695430 3.440702 1.297260 4.288616 2.526510 1.447061 3.204463 3.830835 0.000000 5.697446 3.794077 3.719348 4.400752 1.281547 2.627324 3.229460 1.460295 3.310990 4.078618 0.000000 4.685782 4.246309 4.799285 2.408434 5.185502 3.950279 2.580403 4.577761 5.122597 1.524769 5.201182 0.000000 7.116376 5.274721 4.228443 5.429870 2.426261 4.012237 4.680768 2.578171 4.668270 5.320124 1.540216 6.391373 0.000000 3.761504 1.379434 5.038544 3.638626 3.183913 2.611552 1.396010 3.490863 3.125672 2.434622 3.713254 2.873363 5.196026 0.000000 5.326461 5.169185 1.370693 3.171709 3.630604 2.547830 3.459531 1.408783 3.706270 3.630672 2.452557 5.003817 2.872376 4.635352 0.000000 5.133279 3.696730 5.944286 3.751507 5.060982 4.480545 2.952112 5.149262 5.388977 2.588199 5.438966 1.508927 6.695226 2.474865 5.876950 0.000000 7.529565 6.373383 3.645920 5.379857 3.765461 4.485124 5.284757 2.952678 5.324109 5.623950 2.614620 6.769438 1.511189 6.092777 2.470840 7.363672 0.000000 4.727819 2.436207 6.008098 4.170049 4.187925 3.956501 2.515763 4.700462 4.575783 2.875255 4.805272 2.480369 6.167089 1.462957 5.704158 1.368264 7.056944 0.000000 6.764549 6.301463 2.377264 4.418728 4.176060 3.916556 4.787797 2.525307 4.925876 4.917617 2.904824 6.163459 2.483432 5.843103 1.463524 6.995189 1.366367 6.838892 0.000000 1.842597 3.261048 5.000698 4.720438 4.678626 2.564371 3.236746 3.903049 1.416969 4.311187 4.707181 5.456770 6.082444 3.614439 4.852854 5.696331 6.678646 4.920233 6.156145 0.000000 4.120585 3.327762 4.903929 5.429476 3.193995 2.605055 3.718881 3.017677 1.417663 5.028014 3.221032 6.298691 4.337483 4.013292 4.147539 6.421796 5.153751 5.454410 5.056413 2.400698 0.000000 6.436583 4.964738 7.273080 4.986815 6.330735 5.988124 4.461403 6.588960 6.876924 3.962199 6.777927 2.585866 7.935847 3.883043 7.248402 1.509911 8.601540 2.531493 8.280402 7.117349 7.881446 0.000000 9.021789 7.778548 4.900812 6.744326 5.005618 5.993619 6.772202 4.462571 6.772165 7.047613 3.987807 8.113945 2.587740 7.531060 3.880749 8.695903 1.511339 8.424868 2.529765 8.129913 6.464975 9.849929 0.000000 2.768593 4.053871 6.254718 6.119945 5.570975 3.883385 4.569751 5.080575 2.489856 5.693372 5.715617 6.765602 7.010965 4.722262 6.048048 6.863679 7.676821 5.968795 7.252812 1.406716 2.815980 8.223132 9.063038 0.000000 4.623554 4.103587 6.169933 6.686475 4.372824 3.901922 4.923434 4.418404 2.473838 6.258708 4.543870 7.470183 5.534537 5.035385 5.482501 7.485433 6.367263 6.421935 6.324964 2.782622 1.410446 8.903583 7.575780 2.437746 0.000000 4.095488 4.420800 6.763580 6.986945 5.440514 4.410338 5.276323 5.288850 2.875328 6.544842 5.646089 7.677705 6.775234 5.338500 6.314478 7.683316 7.540670 6.650122 7.325793 2.426983 2.448676 9.060299 8.815609 1.412112 1.412544 0.000000 2.785263 3.888242 2.392177 2.398786 4.054298 1.109032 2.099254 2.126094 2.094381 2.547636 3.487354 4.044013 4.696654 3.373924 2.546968 4.870287 4.850868 4.588285 3.992995 2.688169 3.279436 6.347759 6.328332 4.031812 4.445212 4.754327 0.000000 5.658528 5.101166 4.853153 2.617518 5.543056 4.575782 3.342507 4.890860 5.900362 2.140868 5.440494 1.108156 6.426857 3.727856 5.088927 2.163668 6.662250 3.266573 6.065070 6.377849 7.007634 2.810967 7.891634 7.725210 8.259961 8.580542 4.636360 0.000000 4.550662 4.892280 5.240053 2.700145 6.149661 4.518831 3.246601 5.337681 5.585250 2.133889 6.125354 1.111117 7.347872 3.583794 5.674313 2.147760 7.638645 3.172205 6.902188 5.666958 6.873876 2.876489 8.999053 6.931308 7.961785 7.992623 4.393704 1.752841 0.000000 7.819174 5.540116 4.982447 5.875655 2.618200 4.718373 5.090474 3.363805 5.448698 5.648510 2.152943 6.504609 1.108846 5.414471 3.686845 6.662886 2.163667 6.170980 3.241914 6.851817 5.151544 7.761032 2.828745 7.800890 6.331352 7.572706 5.474116 6.431120 7.536129 0.000000 7.502146 5.583777 4.991873 6.322111 2.743818 4.522908 5.350838 3.218838 4.839661 6.169991 2.139251 7.290038 1.111935 5.761203 3.630722 7.501644 2.151355 6.823273 3.205635 6.239635 4.182496 8.768372 2.857396 6.977457 5.181300 6.521672 5.247009 7.417227 8.229906 1.753922 0.000000 5.441152 2.639693 7.026438 5.267027 4.576313 4.809571 3.477924 5.517222 5.206281 3.971687 5.410694 3.490475 6.733013 2.203916 6.617313 2.142221 7.768222 1.098781 7.689890 5.495581 5.916568 2.762501 9.088172 6.368483 6.740433 6.945070 5.533245 4.199019 4.106325 6.638475 7.294072 0.000000 7.340266 7.275679 2.521685 4.781950 5.263586 4.718839 5.580684 3.469805 5.753565 5.506195 3.994078 6.720082 3.501786 6.731754 2.180343 7.701201 2.158621 7.680819 1.094812 6.883861 5.954570 8.942032 2.793592 7.982895 7.178285 8.113509 4.578405 6.525055 7.364437 4.177609 4.159709 8.585459 0.000000 4.991828 3.640037 4.756824 5.549896 2.530106 2.811418 3.927996 2.640736 2.163231 5.185755 2.458606 6.456726 3.372540 4.242763 3.751907 6.580388 4.287048 5.636542 4.414033 3.394002 1.090344 8.020319 5.525750 3.906233 2.164586 3.430984 3.603449 7.029496 7.165155 4.189418 3.113978 6.092617 5.378542 0.000000 6.904914 4.974667 8.083028 5.891052 6.516293 6.507924 4.992952 7.125048 7.227434 4.763470 7.148237 3.529026 8.318756 4.132306 7.928040 2.176913 9.137188 2.671608 8.941664 7.442640 8.120408 1.102852 10.370849 8.430617 9.044977 9.188122 6.992833 3.838837 3.856820 8.078616 9.069688 2.438365 9.681580 8.261905 0.000000 7.224820 5.656236 7.351239 5.164182 6.549291 6.421184 4.944947 6.796033 7.465580 4.286133 6.911126 2.889868 7.905470 4.517332 7.315391 2.168644 8.483753 3.255240 8.202909 7.855136 8.426592 1.107679 9.627080 9.030456 9.540554 9.817023 6.773289 2.673167 3.302725 7.622170 8.807092 3.528207 8.808068 8.442878 1.788665 0.000000 6.478062 5.625720 7.656893 5.212230 7.213872 6.486965 4.975974 7.228196 7.352320 4.315431 7.586219 2.858827 8.788027 4.525793 7.809371 2.170687 9.363480 3.270210 8.914254 7.416681 8.468537 1.107512 10.643593 8.501877 9.448014 9.466495 6.690683 3.119891 2.706988 8.689160 9.635475 3.547116 9.503241 8.709518 1.789410 1.774886 0.000000 9.395358 8.543677 4.896804 6.933323 5.905211 6.482896 7.303341 4.992947 7.330689 7.422222 4.789399 8.507300 3.530396 8.197507 4.128095 9.242818 2.176287 9.088807 2.666875 8.627212 7.125317 10.389826 1.103017 9.589944 8.237947 9.414631 6.643632 8.219577 9.317832 3.843610 3.852421 9.829486 2.471290 6.261851 10.995692 10.131630 11.115895 0.000000 9.614706 8.022897 5.541633 7.096717 5.173767 6.519570 7.091006 4.987872 7.381168 7.305725 4.318691 8.207880 2.880315 7.727885 4.514261 8.692560 2.172686 8.466904 3.255595 8.766668 7.102655 9.727240 1.107880 9.742516 8.249017 9.509667 6.941185 7.886771 9.152770 2.675723 3.250001 9.067307 3.550395 6.130575 10.207570 9.404830 10.573719 1.790301 0.000000 9.418761 8.082913 5.619995 7.540291 5.246668 6.429748 7.331259 4.935186 6.984322 7.777319 4.330179 8.903223 2.872047 8.015563 4.525408 9.400704 2.170789 8.994640 3.268120 8.343174 6.457558 10.596937 1.108131 9.135785 7.419093 8.721529 6.824359 8.769920 9.797892 3.174863 2.695507 9.591424 3.585533 5.464720 11.050432 10.435476 11.419070 1.790038 1.775219 0.000000 2.857447 4.770821 6.996539 6.671342 6.584684 4.735675 5.265441 6.034705 3.468493 6.260949 6.745545 7.219997 8.068996 5.372709 6.939049 7.310521 8.695084 6.484205 8.194065 2.171711 3.909511 8.589718 10.094540 1.093858 3.438431 2.187681 4.739681 8.229442 7.231900 8.851940 8.064152 6.848379 8.870707 4.999831 8.783496 9.467406 8.745698 10.583206 10.783168 10.189796 0.000000 5.718828 4.847816 6.878056 7.593738 4.709073 4.774967 5.816411 5.033916 3.456692 7.171000 4.916588 8.378340 5.675188 5.864007 6.059466 8.335661 6.557055 7.220512 6.700355 3.877937 2.171461 9.731541 7.614465 3.433251 1.095394 2.178669 5.372383 9.120663 8.936631 6.438265 5.116790 7.458899 7.562825 2.485745 9.817966 10.329314 10.340518 8.323062 8.280929 7.302802 4.351123 0.000000 4.942836 5.321828 7.806869 8.057148 6.394187 5.505467 6.341392 6.355836 3.970664 7.608941 6.649545 8.702347 7.711869 6.322259 7.361689 8.647625 8.491878 7.577819 8.321444 3.421621 3.445997 9.982940 9.708239 2.174869 2.187345 1.095343 5.821356 9.630067 8.980476 8.501060 7.362253 7.785235 9.092616 4.340780 10.049676 10.778385 10.366520 10.311693 10.417883 9.532423 2.520995 2.524330 0.000000 4.813600 0.990093 6.646381 5.585513 3.333084 3.919524 3.223373 4.633439 3.739058 4.411590 4.355268 4.707158 5.739273 1.980988 5.981055 3.857952 6.956702 2.494028 7.022067 4.140583 4.060314 4.912097 8.293121 4.761565 4.687739 5.007738 4.861133 5.516171 5.381749 5.846866 6.001139 2.269934 8.028837 4.279880 4.707554 5.609805 5.644971 9.124981 8.436699 8.566974 5.418226 5.301210 5.800418 0.000000 4.379319 5.266880 1.050848 1.523827 4.785177 2.593039 3.002196 2.579651 3.951823 2.516445 3.914250 3.854883 4.710433 4.382642 1.997886 5.073533 4.377655 5.243736 3.227333 4.637150 4.946168 6.387583 5.710629 5.977891 6.218621 6.666271 1.956357 3.985110 4.216582 5.362405 5.530922 6.303065 3.482403 4.951222 7.232763 6.522485 6.698618 5.791623 6.242094 6.458531 6.639253 7.038715 7.730874 6.147705 0.000000 C21H19ClO4 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 0 351.67529999999977 AuxInfo=1/0/N:22,23,25,26,21,24,18,12,19,13,16,17,9,20,14,10,15,11,6,7,8,1,2,4,3,5/E:(1,2)(7,9)(8,10)(11,12)(15,17)(16,18)(20,21)(23,25)(24,26)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,26.1/rA:45ClOOO1O1CC3C3C3C3C3CCC3C3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s4s7;s5s8;s10;s11;s2s7;s3s8;s12;s13;s14s16;s15s17;s1s9;s9;s16;s17;s20;s21;s24s25;s6;s12;s12;s13;s13;s18;s19;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2174674 0.1780873 0.1309948 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= 19701 NPrTT= 100283 LenC2= 17107 LenP2D= 52965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.59D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1570.55570640831 -1570.05443108322 0.501275325093 -1570.27751943344 -0.223088350215 -1570.64383563806 -0.366316204624 -1570.99480779531 -0.350972157248 -1571.02331088590 -0.028503090594 -1571.04603912565 -0.022728239749 -1571.05342258343 -0.007383457782 -1571.05400315104 -0.000580567606 -1571.05415665894 -0.000153507905 -1571.05421319022 -0.000056531282 -1571.05421991690 -0.000006726678 -1571.05457424529 -0.000354328384 -1571.05458276695 -0.000008521669 -1571.05457875523 0.000004011729 -1571.05458355375 -0.000004798524 -1571.05458370783 -0.000000154076 -1571.05458371695 -0.000000009126 -1571.05458371760 -0.000000000646 -1571.05458371776 -0.000000000167 -1571.05458371777 -0.000000000003 -1571.05458371776 0.000000000009 -1571.05458372 22 1.564314214878e+03 -8.723710663506e+03 3.069327812635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523336 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= 770000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 7.05D+02 1.12D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 2.82D+02 2.16D+00. 135 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 8.21D-01 6.76D-02. 135 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 4.36D-04 1.20D-03. 109 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 7.54D-08 1.92D-05. 13 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 1.23D-11 2.20D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 4.83D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 665 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.933 -12.704 258.732 -1.038 -27.160 225.203 514.285 -11.117 450.010 -37.463 -114.246 612.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9157.700S Sun Feb 4 16:00:33 2018 -100.69143 -18.81208 -18.76355 -18.75507 -18.71903 -9.99800 -9.99141 -9.97314 -9.96510 -9.95302 -9.95151 -9.93082 -9.92801 -9.92797 -9.92393 -9.92131 -9.92035 -9.91766 -9.90670 -9.90617 -9.90408 -9.90214 -9.90208 -9.90004 -9.89939 -9.89688 -9.17047 -6.99588 -6.98274 -6.98235 -0.99708 -0.95742 -0.93810 -0.91278 -0.80063 -0.79113 -0.76658 -0.74713 -0.74350 -0.70764 -0.68480 -0.68240 -0.66235 -0.65638 -0.65281 -0.63751 -0.60237 -0.58339 -0.55404 -0.53688 -0.53622 -0.52620 -0.50528 -0.49450 -0.47282 -0.46062 -0.45680 -0.44809 -0.43354 -0.42764 -0.42666 -0.41022 -0.40744 -0.39837 -0.39192 -0.38831 -0.38198 -0.37832 -0.37274 -0.37057 -0.36311 -0.36297 -0.36101 -0.35602 -0.34689 -0.34610 -0.34145 -0.33377 -0.32911 -0.32718 -0.31463 -0.31191 -0.30747 -0.30531 -0.29951 -0.28854 -0.27675 -0.27423 -0.26140 -0.25773 -0.23330 -0.22242 -0.21483 -0.20636 -0.20391 -0.18150 -0.17627 -0.10452 -0.07976 -0.03908 -0.03182 -0.02951 -0.01439 -0.00697 0.02076 0.04141 0.05343 0.06802 0.08139 0.08800 0.09763 0.09934 0.10409 0.11188 0.11947 0.12542 0.13145 0.13694 0.13878 0.14018 0.14614 0.14795 0.14817 0.16142 0.16399 0.17009 0.17354 0.17972 0.18337 0.18591 0.19113 0.19774 0.19908 0.20409 0.21227 0.21528 0.21750 0.22285 0.22767 0.23500 0.23715 0.23970 0.24353 0.24812 0.25773 0.26300 0.26787 0.27279 0.27836 0.28018 0.28386 0.29385 0.29612 0.29941 0.30851 0.31322 0.32895 0.33135 0.33702 0.34398 0.34690 0.35291 0.36161 0.36524 0.36848 0.36979 0.37648 0.38321 0.38459 0.38743 0.40055 0.40288 0.40495 0.41037 0.41170 0.41678 0.42549 0.42893 0.43908 0.44627 0.44942 0.45135 0.45848 0.46247 0.47722 0.48096 0.48386 0.48594 0.49807 0.50288 0.51293 0.51938 0.53219 0.53668 0.54658 0.55036 0.55881 0.56469 0.56901 0.57456 0.57762 0.59089 0.59913 0.60847 0.62420 0.62986 0.64814 0.65967 0.66994 0.68811 0.69751 0.69857 0.70975 0.71097 0.72107 0.73073 0.73833 0.75091 0.76259 0.77110 0.78332 0.79347 0.83052 0.84238 0.84590 0.85026 0.86497 0.87015 0.87135 0.90223 0.90969 0.91821 0.93038 0.93559 0.94429 0.95991 0.97312 0.98570 0.99438 1.00307 1.01325 1.01711 1.02970 1.03533 1.04206 1.05308 1.06297 1.07798 1.08939 1.09535 1.10473 1.10864 1.11383 1.12546 1.15077 1.15817 1.16349 1.17533 1.19911 1.22771 1.25150 1.27051 1.27194 1.28408 1.31378 1.32929 1.34422 1.35901 1.42002 1.45217 1.48737 1.52585 1.69528 1.76724 1.80299 1.84954 5.90767 5.92942 5.97310 8.88394 22.28957 22.39049 22.41726 22.51881 22.53264 22.55852 22.57315 22.58292 22.59052 22.61171 22.62722 22.65408 22.66970 22.67811 22.68593 22.70118 22.71592 22.74567 22.76223 22.79222 22.79962 41.52971 41.56852 41.58347 41.61519 217.79204 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 Cl 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 -0.085547 -0.391680 -0.399324 -0.338780 -0.257299 -0.371280 0.153817 0.123367 0.577508 0.132554 0.025411 -0.624183 -0.617174 0.279390 0.088764 0.513842 0.494879 -0.603948 -0.534836 -0.346462 -0.336354 -0.797603 -0.803068 -0.254967 -0.268967 -0.239574 0.258416 0.264084 0.270041 0.252701 0.249537 0.229418 0.265537 0.244842 0.233926 0.236176 0.232913 0.237377 0.227887 0.226702 0.250651 0.224667 0.228614 0.366697 0.381330 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 Cl 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 -0.085547 -0.024983 -0.017995 -0.338780 -0.257299 -0.112864 0.153817 0.123367 0.577508 0.132554 0.025411 -0.090059 -0.114936 0.279390 0.088764 0.513842 0.494879 -0.374530 -0.269299 -0.346462 -0.091512 -0.094587 -0.111103 -0.004317 -0.044300 -0.010960 0.00000 5.62783407e-01 -1.15343005e+00 -1.75480597e+00 2.94932839e+02 -1.27035500e+01 2.58731696e+02 -1.03802302e+00 -2.71599806e+01 2.25202590e+02 -10.0070 0.0008 0.0015 0.0016 4.5005 6.0636 27.9978 33.5921 44.7636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9759 33.5906 44.7484 55.6516 64.6245 80.6952 93.0045 105.7981 113.7504 129.5638 134.6727 140.8614 154.3348 169.9114 180.4441 201.3110 208.4397 229.8411 254.0024 276.3013 279.5706 296.7720 319.9394 337.1394 363.8147 396.7298 397.5777 402.0424 402.8056 413.7191 434.1179 468.5001 477.1609 488.6653 510.1818 537.8521 557.5278 570.4435 577.8139 582.5788 605.4507 608.2927 635.2440 654.6357 671.1107 687.9993 709.9781 741.2350 765.7385 813.9838 826.2600 847.7736 861.6584 864.3240 894.9643 910.3001 915.8946 919.0735 937.5123 970.6473 978.7306 979.7435 990.2532 1011.7213 1030.7021 1037.2330 1038.8185 1040.4370 1053.2872 1069.1139 1089.6679 1127.7930 1156.5150 1162.9548 1171.5282 1174.7876 1175.3621 1204.9186 1217.4542 1233.3243 1243.7324 1266.8544 1273.5812 1299.9376 1322.1095 1326.8314 1348.6858 1361.5685 1366.6523 1382.7577 1390.1962 1395.3892 1397.7967 1401.0972 1401.4051 1422.7066 1429.5690 1458.6372 1460.1832 1460.8451 1466.8023 1468.8549 1512.3043 1531.1917 1544.1558 1575.1106 1597.8588 1605.3467 1667.8264 1671.1904 2531.3482 2959.2350 2965.2732 2967.6303 2972.1243 2974.5829 3012.3526 3020.5289 3035.5046 3041.4460 3087.5842 3090.9359 3105.8472 3132.8455 3151.5412 3154.1145 3170.1139 3201.9734 3565.4635 8.0142 4.4761 4.9012 3.3532 4.7153 2.9487 3.7084 2.5572 4.1431 1.3670 1.7271 2.5640 6.3952 5.3677 5.0329 3.7430 4.3269 4.2774 5.5739 2.4281 2.5024 3.8309 5.3428 2.3412 4.8608 8.1306 2.1385 5.5805 2.1643 6.1346 3.3041 5.6750 5.2158 7.1355 5.2055 4.5353 4.6794 5.8044 6.6524 5.0138 4.3282 4.3099 5.6554 4.2183 4.8990 5.1774 4.3667 1.6413 2.3260 3.0501 1.5699 2.4276 1.8960 2.1303 2.1274 2.0858 2.4645 2.8526 1.4094 2.3608 1.3664 1.8058 1.3593 5.4821 2.1765 1.5418 1.5591 2.4163 2.7742 3.4985 3.1620 1.6997 1.6780 1.5511 1.0882 1.1680 1.1672 2.2050 2.0392 1.9244 1.9772 1.4918 1.6965 2.6434 2.3234 2.5108 2.8380 2.4479 3.1825 2.7363 1.3763 1.2157 1.8980 1.1327 1.3541 2.2845 2.4202 1.0463 1.0479 2.4986 1.1127 1.1036 4.5645 9.7528 2.9604 6.0756 6.8410 7.1339 6.4207 6.5207 1.0849 1.0603 1.0419 1.0468 1.0554 1.0796 1.0920 1.0922 1.0961 1.0962 1.0983 1.0985 1.0916 1.0860 1.0925 1.0928 1.0981 1.0924 1.0662 0.0037 0.0030 0.0058 0.0061 0.0116 0.0113 0.0189 0.0169 0.0316 0.0135 0.0185 0.0300 0.0897 0.0913 0.0966 0.0894 0.1108 0.1331 0.2119 0.1092 0.1152 0.1988 0.3222 0.1568 0.3791 0.7540 0.1992 0.5315 0.2069 0.6187 0.3669 0.7339 0.6997 1.0039 0.7983 0.7730 0.8570 1.1128 1.3086 1.0026 0.9348 0.9396 1.3446 1.0651 1.3000 1.4439 1.2969 0.5313 0.8036 1.1907 0.6315 1.0280 0.8294 0.9377 1.0039 1.0184 1.2180 1.4197 0.7299 1.3105 0.7712 1.0213 0.7853 3.3061 1.3623 0.9773 0.9913 1.5411 1.8133 2.3560 2.2120 1.2738 1.3224 1.2360 0.8800 0.9498 0.9501 1.8861 1.7808 1.7246 1.8020 1.4106 1.6213 2.6318 2.3928 2.6043 3.0414 2.6737 3.5021 3.0825 1.5671 1.3946 2.1849 1.3101 1.5668 2.7244 2.9141 1.3116 1.3164 3.1416 1.4105 1.4029 6.1507 13.4722 4.1589 8.8811 10.2908 10.8322 10.5229 10.7298 4.0958 5.4706 5.3975 5.4317 5.4929 5.6282 5.8381 5.8710 5.9508 5.9747 6.1687 6.1833 6.2042 6.2799 6.3930 6.4052 6.5019 6.5987 7.9860 0.5375 3.6360 0.6929 1.9490 3.1357 1.1105 5.6482 5.3307 2.3271 2.1854 1.7166 0.2660 2.4580 6.5952 1.0308 1.0434 0.4906 2.2927 1.3732 25.2816 52.0723 8.3867 2.4974 58.5544 1.2517 9.3557 3.5441 35.4597 12.8162 5.0030 1.9980 16.9917 1.7019 33.6811 11.6181 13.6961 10.4717 6.3244 2.6291 6.8266 11.2404 11.2508 4.3670 0.8954 6.5010 11.2866 1.6031 36.6323 37.4044 3.7081 26.2062 5.6877 4.8653 30.2778 2.8215 8.9863 2.7482 1.1020 0.3759 36.3216 1.5100 39.4748 92.1903 36.4712 10.1660 10.0267 26.4286 16.2484 67.2931 8.9935 42.9275 2.3559 3.3682 8.2509 2.3802 0.5376 1.2181 7.4672 71.1243 40.9628 69.1049 2.1840 4.7046 2.1967 61.7893 23.8404 24.4261 25.2045 101.3249 17.6360 73.6164 5.9113 26.3975 24.5880 9.8666 66.7688 115.5859 16.4245 16.9081 38.8013 22.9772 35.1890 213.7253 268.0802 192.9121 10.1914 53.9548 2.4799 61.8584 114.1007 1231.9149 3.2779 46.0010 16.5045 18.7567 5.1982 3.7581 1.1021 20.3483 15.1715 20.6297 15.4464 21.0172 3.5420 19.3466 12.2038 18.8519 6.2568 62.3075 17 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