Gaussian 09 GINC-KIMIK2070 CBGUSER 000278412 EM64L-G09RevD.01 25-Mar-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 327.24660319999975 0 1 AuxInfo=1/0/N:15,18,19,16,17,22,23,13,24,25,12,11,14,7,8,21,26,9,6,10,5,20,1,4,3,2/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:45FO1NNC3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s7;s6;s3s9;s8;s6;s8s12;s4s11;s7;s9;s10;s16;s17s18;s2s4;s20;s21;s21;s22;s23;s1s24s25;s11;s11;s3;s12;s13;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1626.inp" -scrdir="/scratch/" chk=000278412.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 000278412 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 R48 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 20 5 10 29 14 20 41 6 7 9 12 8 15 11 13 10 16 17 14 27 28 13 30 31 32 33 34 35 36 18 37 19 38 19 39 40 21 22 23 24 42 25 43 26 44 26 45 1.3332 1.2211 1.4152 1.413 1.0005 1.4802 1.3957 1.0166 1.437 1.4095 1.4513 1.3956 1.4036 1.4932 1.5057 1.415 1.4382 1.3961 1.4013 1.54 1.1111 1.1099 1.3906 1.0877 1.089 1.1158 1.1179 1.1005 1.1025 1.0959 1.3944 1.0878 1.3928 1.0842 1.4089 1.088 1.0901 1.4985 1.4042 1.4019 1.3959 1.094 1.3967 1.0917 1.3986 1.0894 1.3987 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 14 14 20 3 3 6 5 5 9 5 5 8 7 7 11 6 6 10 3 3 9 8 8 8 14 14 27 6 6 13 8 8 12 4 4 4 11 11 32 7 7 7 34 34 35 9 9 18 10 10 19 16 16 19 17 17 18 2 2 4 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 29 29 20 41 41 6 7 7 9 12 12 8 15 15 11 13 13 10 16 16 9 17 17 14 27 28 27 28 28 13 30 30 12 31 31 11 32 33 32 33 33 34 35 36 35 36 36 18 37 37 19 38 38 19 39 39 18 40 40 4 21 21 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 24 25 25 108.4676 125.627 125.8766 120.7594 115.9451 121.6635 108.5913 129.2592 122.1491 107.2369 119.4963 133.266 116.7855 120.8062 122.4056 121.1062 121.0416 117.8513 106.8844 133.7227 119.3928 108.8191 129.3239 121.8568 112.2228 110.6683 110.3251 109.3842 109.3134 104.6466 118.5966 120.2724 121.1303 121.9264 118.7491 119.3194 111.8508 108.3502 109.1457 110.1626 109.7555 107.4624 110.8336 111.4926 113.1347 107.3865 107.3928 106.2924 118.7118 120.2812 121.007 117.1393 121.4486 121.4121 121.2332 119.703 119.0638 121.6661 119.3686 118.9653 121.282 123.4231 115.2057 117.9086 121.4672 120.5893 120.2243 119.5347 120.2391 120.175 120.382 119.4403 117.8248 120.8254 121.3486 117.8904 120.8308 121.2786 118.3914 118.3215 123.2869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 10 10 29 29 5 5 29 29 20 20 20 41 41 41 14 14 41 41 3 3 7 7 3 3 6 6 5 5 12 12 5 5 9 9 5 5 15 15 5 5 5 8 8 8 7 7 7 13 13 13 7 7 11 11 6 6 16 16 6 6 10 10 3 3 9 9 8 8 8 27 27 27 28 28 28 6 6 30 30 9 9 37 37 10 10 38 38 16 16 39 39 2 2 4 4 20 20 23 23 20 20 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 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 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 5 10 10 10 10 14 14 14 14 14 14 20 20 20 20 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 15 15 15 15 15 15 11 11 11 11 11 11 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 7 6 7 9 17 9 17 11 32 33 11 32 33 2 21 2 21 9 12 9 12 8 15 8 15 10 16 10 16 13 30 13 30 11 13 11 13 34 35 36 34 35 36 14 27 28 14 27 28 12 31 12 31 3 17 3 17 18 37 18 37 19 38 19 38 4 32 33 4 32 33 4 32 33 8 31 8 31 19 39 19 39 18 40 18 40 17 40 17 40 22 23 22 23 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 1 25 1 25 1 24 1 24 0.1867 179.946 178.326 -1.9147 -0.2554 179.9078 -178.3889 1.7743 -102.181 136.2 19.4677 63.4933 -58.1258 -174.858 -9.4704 173.8512 -174.3167 9.0049 -0.0471 -179.7752 -179.8269 0.445 179.5092 0.0973 -0.7603 179.8278 -0.1069 179.981 179.5682 -0.344 -0.076 179.6389 -179.7194 -0.0045 -179.6107 0.7343 -0.209 -179.864 102.5402 -137.892 -18.1493 -76.838 42.7298 162.4725 -76.497 161.0018 45.6659 103.1687 -19.3326 -134.6684 -0.408 -179.5879 179.9261 0.7462 0.223 -179.9256 -179.8498 0.0015 179.9252 -0.0315 0.0217 -179.9351 179.798 -0.2045 -0.0201 179.9774 -59.5296 61.0395 179.1735 63.6961 -175.7348 -57.6008 177.7341 -61.6968 56.4372 0.0608 179.2361 -179.6516 -0.4763 -0.0263 -179.9939 179.9301 -0.0375 0.0158 179.9996 -179.9817 0.0021 0.0073 -179.9766 179.9752 -0.0088 -44.6077 133.2552 131.991 -50.1461 179.046 -0.4663 1.1636 -178.3487 -178.7105 0.6892 -0.9045 178.4953 -0.6377 179.7619 178.8711 -0.7293 0.1377 179.9661 -179.2677 0.5608 -179.9984 -0.1373 -0.4002 179.4609 -179.7511 0.3877 0.4213 -179.4399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 270 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= 18915 NPrTT= 97623 LenC2= 15347 LenP2D= 47576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.01D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00070 0.00338 0.00461 0.00746 0.00943 0.01341 0.01506 0.01562 0.01640 0.01676 0.01705 0.01737 0.01777 0.01802 0.01858 0.02035 0.02045 0.02065 0.02079 0.02083 0.02085 0.02089 0.02103 0.02112 0.02117 0.02122 0.02131 0.02133 0.02142 0.02152 0.02168 0.02182 0.02279 0.02508 0.04346 0.04596 0.04742 0.05331 0.05527 0.07196 0.07259 0.09301 0.09439 0.12842 0.13172 0.15038 0.15638 0.15842 0.15966 0.15997 0.15999 0.16000 0.16001 0.16001 0.16009 0.16014 0.16041 0.16063 0.16167 0.16621 0.21079 0.21676 0.21999 0.22037 0.22449 0.22547 0.22645 0.23379 0.23762 0.23865 0.24018 0.24431 0.24592 0.24717 0.24986 0.25010 0.25045 0.26371 0.28203 0.30025 0.30867 0.31987 0.32163 0.32427 0.32566 0.32901 0.33348 0.33560 0.33818 0.34139 0.34265 0.34364 0.34393 0.34747 0.34805 0.34890 0.34944 0.34989 0.35054 0.35070 0.35110 0.35509 0.35685 0.36061 0.38403 0.41020 0.41624 0.41869 0.41951 0.42314 0.42483 0.42701 0.42941 0.44425 0.45002 0.45381 0.45565 0.45604 0.45752 0.46194 0.46403 0.46566 0.46734 0.47594 0.48768 0.51215 0.53513 0.88175 RFO step: Lambda=-2.79340452D-09. 1 2 0.00056054 0.00000020 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.66150 2.40747 2.65826 2.65751 1.92175 2.77479 2.61555 1.93010 2.71375 2.67897 2.75729 2.66992 2.69191 2.87183 2.88321 2.70685 2.71864 2.67351 2.66507 2.94068 2.08783 2.09086 2.66277 2.06998 2.07251 2.09472 2.08529 2.09382 2.08008 2.09467 2.66667 2.07053 2.66853 2.07021 2.69004 2.06971 2.07064 2.85467 2.68165 2.68441 2.66223 2.06804 2.66710 2.07177 2.65725 2.06664 2.65621 2.06664 1.91202 2.18672 2.18444 2.14165 2.04140 2.10009 1.88890 2.23456 2.15972 1.86935 2.07058 2.34322 2.03496 2.07919 2.16904 2.12843 2.09398 2.06021 1.86445 2.33702 2.08171 1.89005 2.26248 2.13066 1.97221 1.91090 1.94557 1.88681 1.88142 1.86280 2.06938 2.11155 2.10220 2.13774 2.06114 2.08401 1.94826 1.91675 1.86257 1.91714 1.93564 1.88167 1.93928 1.96227 1.94687 1.86748 1.87263 1.87058 2.07744 2.10585 2.09989 2.05116 2.12386 2.10817 2.10874 2.09149 2.08295 2.11665 2.08301 2.08352 2.13173 2.11663 2.03480 2.04003 2.16374 2.07921 2.11210 2.05657 2.11448 2.10704 2.11695 2.05879 2.06020 2.12687 2.09611 2.06276 2.12495 2.09545 2.07067 2.06754 2.14495 0.00287 -3.13720 -3.13615 0.00697 -0.00142 3.13954 3.13761 -0.00462 -2.21062 1.94191 -0.09316 0.91982 -1.21084 3.03729 -0.06589 3.08428 3.08721 -0.04580 -0.00316 -3.13670 3.13699 0.00345 3.14024 -0.00080 0.00039 -3.14065 0.00228 -3.13683 3.13400 -0.00511 -0.00437 3.12535 -3.13522 -0.00549 3.10171 -0.00315 -0.04047 3.13785 0.87495 2.96753 -1.21377 -2.26604 -0.17347 1.92843 -1.38564 2.79352 0.73645 1.71990 -0.38413 -2.44120 0.00221 -3.11310 -3.10407 0.06381 -0.00057 -3.14158 3.13897 -0.00204 3.14000 -0.00017 0.00113 -3.13903 -3.13936 0.00082 0.00151 -3.14149 -1.00361 1.12683 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-0.00009 -0.00019 -0.00016 -0.00018 -0.00021 -0.00019 -0.00021 0.00001 0.00001 0.00003 0.00003 0.00008 0.00002 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00006 -0.00004 0.00001 0.00003 -0.00017 -0.00015 -0.00013 -0.00018 -0.00016 -0.00014 -0.00016 -0.00015 -0.00013 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00020 -0.00024 -0.00020 -0.00024 -0.00002 -0.00001 0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 2.66152 2.40747 2.65825 2.65750 1.92175 2.77481 2.61554 1.93010 2.71374 2.67899 2.75729 2.66993 2.69190 2.87185 2.88321 2.70685 2.71865 2.67351 2.66507 2.94069 2.08783 2.09086 2.66276 2.06998 2.07252 2.09470 2.08530 2.09383 2.08008 2.09466 2.66666 2.07053 2.66853 2.07021 2.69004 2.06971 2.07064 2.85470 2.68165 2.68441 2.66223 2.06804 2.66710 2.07178 2.65725 2.06664 2.65621 2.06664 1.91202 2.18670 2.18446 2.14164 2.04146 2.10002 1.88891 2.23453 2.15975 1.86934 2.07056 2.34325 2.03494 2.07917 2.16908 2.12844 2.09398 2.06020 1.86445 2.33702 2.08171 1.89005 2.26248 2.13066 1.97220 1.91090 1.94557 1.88679 1.88143 1.86281 2.06938 2.11156 2.10219 2.13775 2.06112 2.08401 1.94828 1.91674 1.86256 1.91716 1.93559 1.88170 1.93923 1.96225 1.94692 1.86749 1.87262 1.87062 2.07744 2.10585 2.09989 2.05116 2.12386 2.10816 2.10875 2.09149 2.08295 2.11665 2.08301 2.08353 2.13172 2.11664 2.03479 2.04004 2.16373 2.07920 2.11211 2.05658 2.11447 2.10703 2.11694 2.05881 2.06019 2.12687 2.09612 2.06276 2.12495 2.09544 2.07068 2.06753 2.14495 0.00296 -3.13712 -3.13628 0.00682 -0.00152 3.13950 3.13773 -0.00444 -2.20973 1.94276 -0.09232 0.92038 -1.21032 3.03779 -0.06610 3.08407 3.08735 -0.04566 -0.00320 -3.13672 3.13696 0.00344 3.14029 -0.00070 0.00043 -3.14056 0.00225 -3.13683 3.13396 -0.00512 -0.00440 3.12533 -3.13522 -0.00549 3.10165 -0.00319 -0.04058 3.13776 0.87480 2.96732 -1.21391 -2.26614 -0.17362 1.92834 -1.38582 2.79335 0.73627 1.71970 -0.38431 -2.44140 0.00221 -3.11309 -3.10405 0.06383 -0.00049 -3.14156 3.13903 -0.00204 3.13995 -0.00019 0.00112 -3.13902 -3.13942 0.00078 0.00152 -3.14146 -1.00378 1.12667 -3.07824 1.11392 -3.03881 -0.96054 3.12154 -1.03119 1.04708 0.00173 3.11670 -3.12806 -0.01309 0.00021 -3.14121 3.14036 -0.00106 -0.00014 3.14065 -3.14036 0.00043 -0.00072 -3.14151 3.14070 -0.00009 -0.25463 2.86480 2.87846 -0.28529 3.13658 0.00340 0.01603 -3.11715 -3.13216 -0.02173 -0.01319 3.09723 -0.00640 3.13731 3.12649 -0.01298 0.00094 3.13474 -3.11050 0.02330 -3.14012 -0.00646 -0.00061 3.13305 -3.14035 0.00916 0.00890 -3.12478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002404 0.000560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.903852e-09 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 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 20 5 10 29 14 20 41 6 7 9 12 8 15 11 13 10 16 17 14 27 28 13 30 31 32 33 34 35 36 18 37 19 38 19 39 40 21 22 23 24 42 25 43 26 44 26 45 1.4084 1.274 1.4067 1.4063 1.0169 1.4684 1.3841 1.0214 1.4361 1.4177 1.4591 1.4129 1.4245 1.5197 1.5257 1.4324 1.4386 1.4148 1.4103 1.5561 1.1048 1.1064 1.4091 1.0954 1.0967 1.1085 1.1035 1.108 1.1007 1.1085 1.4111 1.0957 1.4121 1.0955 1.4235 1.0952 1.0957 1.5106 1.4191 1.4205 1.4088 1.0944 1.4114 1.0963 1.4062 1.0936 1.4056 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 14 14 20 3 3 6 5 5 9 5 5 8 7 7 11 6 6 10 3 3 9 8 8 8 14 14 27 6 6 13 8 8 12 4 4 4 11 11 32 7 7 7 34 34 35 9 9 18 10 10 19 16 16 19 17 17 18 2 2 4 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 1 1 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 29 29 20 41 41 6 7 7 9 12 12 8 15 15 11 13 13 10 16 16 9 17 17 14 27 28 27 28 28 13 30 30 12 31 31 11 32 33 32 33 33 34 35 36 35 36 36 18 37 37 19 38 38 19 39 39 18 40 40 4 21 21 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 24 25 25 109.5509 125.2898 125.1592 122.7072 116.9634 120.3263 108.2258 128.031 123.7431 107.1058 118.6352 134.2568 116.5943 119.129 124.2766 121.9501 119.9763 118.0414 106.8253 133.9014 119.2732 108.2919 129.6304 122.0776 112.9994 109.4863 111.4731 108.1061 107.7975 106.7306 118.5668 120.9826 120.4471 122.4837 118.0945 119.4049 111.6269 109.8218 106.7175 109.8438 110.9041 107.8118 111.1128 112.4296 111.5474 106.9988 107.294 107.1764 119.0287 120.6563 120.315 117.5229 121.6881 120.789 120.8222 119.8338 119.344 121.2754 119.3476 119.377 122.1389 121.2738 116.5855 116.8851 123.9733 119.1297 121.0146 117.8327 121.1509 120.7242 121.2925 117.9602 118.0406 121.8609 120.0984 118.1874 121.7505 120.0607 118.6408 118.4612 122.8965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 10 10 29 29 5 5 29 29 20 20 20 41 41 41 14 14 41 41 3 3 7 7 3 3 6 6 5 5 12 12 5 5 9 9 5 5 15 15 5 5 5 8 8 8 7 7 7 13 13 13 7 7 11 11 6 6 16 16 6 6 10 10 3 3 9 9 8 8 8 27 27 27 28 28 28 6 6 30 30 9 9 37 37 10 10 38 38 16 16 39 39 2 2 4 4 20 20 23 23 20 20 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 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 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 5 5 5 5 10 10 10 10 14 14 14 14 14 14 20 20 20 20 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 15 15 15 15 15 15 11 11 11 11 11 11 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 7 6 7 9 17 9 17 11 32 33 11 32 33 2 21 2 21 9 12 9 12 8 15 8 15 10 16 10 16 13 30 13 30 11 13 11 13 34 35 36 34 35 36 14 27 28 14 27 28 12 31 12 31 3 17 3 17 18 37 18 37 19 38 19 38 4 32 33 4 32 33 4 32 33 8 31 8 31 19 39 19 39 18 40 18 40 17 40 17 40 22 23 22 23 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 1 25 1 25 1 24 1 0.1644 -179.748 -179.6883 0.3992 -0.0811 179.8822 179.7719 -0.2649 -126.6593 111.263 -5.3375 52.702 -69.3757 174.0238 -3.7754 176.7161 176.8841 -2.6244 -0.1809 -179.7196 179.7362 0.1975 179.9223 -0.0458 0.0223 -179.9458 0.1304 -179.7273 179.5651 -0.2926 -0.2504 179.0696 -179.6348 -0.3147 177.7148 -0.1806 -2.319 179.7857 50.1312 170.0267 -69.5437 -129.8343 -9.9388 110.4908 -79.3911 160.0567 42.1954 98.5433 -22.0089 -139.8702 0.1264 -178.3675 -177.8503 3.6559 -0.0325 -179.9991 179.8499 -0.1167 179.9085 -0.0095 0.0646 -179.8534 -179.8723 0.0469 0.0865 -179.9942 -57.5027 64.5624 -176.3626 63.8331 -174.1018 -55.0269 178.8606 -59.0743 60.0007 0.0976 178.5725 -179.2261 -0.7513 0.0114 -179.9788 179.9297 -0.0606 -0.0076 179.9459 -179.9277 0.0258 -0.0413 -179.9947 179.949 -0.0045 -14.5778 164.1549 164.9353 -16.332 179.7139 0.1955 0.9171 -178.6013 -179.4612 -1.2458 -0.7552 177.4602 -0.3666 179.7551 179.1358 -0.7425 0.0541 179.6084 -178.2194 1.3349 -179.9163 -0.3691 -0.0358 179.5114 -179.9286 0.5235 0.5092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 327.24660319999975 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8.338660 3.669642 5.223596 2.115586 4.262694 5.107453 3.020892 2.801181 6.358590 6.390379 2.191187 4.971717 3.941910 1.115782 2.766635 7.616802 7.654753 8.684587 8.697508 3.297198 4.509316 5.471167 5.078998 6.704237 6.386957 7.059547 3.105590 2.530962 5.299098 5.908282 4.309801 0.000000 8.157796 2.378903 6.697145 2.127418 5.554422 6.174568 4.240146 3.488459 7.557613 7.801848 2.187526 5.675007 4.385293 1.117897 4.159226 8.735969 9.137199 9.927832 10.100550 2.592662 4.076237 4.940689 4.905693 6.298396 6.271313 6.826276 2.500513 2.491315 6.861416 6.469449 4.322929 1.800905 0.000000 11.029938 6.604721 3.628288 5.017851 3.139709 4.417625 2.146998 2.976549 5.379485 4.971786 3.187094 4.870258 4.273579 3.853571 1.100472 6.752366 6.085515 7.588510 7.302086 6.270180 7.411555 8.592805 7.554816 9.741381 8.831749 9.811123 4.136161 2.598944 3.394292 5.937449 5.058658 3.388886 4.448205 0.000000 9.805864 5.442445 3.992328 3.737235 3.349571 4.575710 2.156717 2.773033 5.644579 5.335088 2.748626 4.887729 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AuxInfo=1/0/N:15,18,19,16,17,22,23,13,24,25,12,11,14,7,8,21,26,9,6,10,5,20,1,4,3,2/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:45FO1NNC3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s7;s6;s3s9;s8;s6;s8s12;s4s11;s7;s9;s10;s16;s17s18;s2s4;s20;s21;s21;s22;s23;s1s24s25;s11;s11;s3;s12;s13;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426671 0.000000 10.649640 8.305710 0.000000 6.506530 2.326970 6.037214 0.000000 9.660839 7.121029 1.406689 4.839791 0.000000 9.049549 7.391354 2.303180 5.092910 1.436054 0.000000 9.510139 6.068607 2.538839 3.914887 1.417651 2.516677 0.000000 8.644612 5.095185 3.769755 3.005074 2.418059 2.854153 1.424496 0.000000 9.790761 8.728283 2.305932 6.413176 2.328914 1.459095 3.695809 4.280047 0.000000 10.738905 9.199269 1.406293 6.879597 2.297919 2.326767 3.678177 4.675450 1.438643 0.000000 8.705478 4.085834 5.108003 2.502391 3.844411 4.377159 2.580169 1.525729 5.804902 6.137046 0.000000 8.160069 6.620831 3.626972 4.443116 2.450121 1.412859 2.901253 2.491032 2.646217 3.727652 3.856484 0.000000 7.942378 5.440008 4.164825 3.359423 2.774958 2.426031 2.473855 1.432404 3.853648 4.671590 2.536620 1.409077 0.000000 7.964499 2.860547 5.735751 1.468357 4.580186 5.168621 3.348635 2.569975 6.537502 6.796445 1.556143 4.704686 3.473945 0.000000 10.506278 6.389241 3.032010 4.503907 2.533118 3.884744 1.519707 2.603287 4.834853 4.408309 3.088439 4.419197 3.899905 3.572179 0.000000 9.961806 9.716286 3.635325 7.442405 3.730307 2.644488 5.063876 5.486439 1.414760 2.462050 7.001512 3.426130 4.798443 7.730758 6.247361 0.000000 11.744143 10.523720 2.548844 8.210054 3.677757 3.678084 5.016923 6.076643 2.492710 1.410295 7.521853 5.044187 6.064727 8.138826 5.555831 2.879653 0.000000 11.026838 10.971559 4.190787 8.677512 4.688490 3.860331 6.092667 6.707610 2.435237 2.803050 8.232643 4.803097 6.146597 8.925584 7.094297 1.411138 2.471365 0.000000 11.860440 11.331045 3.770230 9.010462 4.664609 4.255057 6.070323 6.951596 2.827056 2.413213 8.453624 5.460261 6.674088 9.100266 6.800946 2.464990 1.412125 1.423509 0.000000 5.717951 1.273979 7.384683 1.384090 6.191237 6.331039 5.297008 4.320001 7.623944 8.168694 3.639184 5.550056 4.488241 2.503620 5.838970 8.551594 9.481078 9.804314 10.215437 0.000000 4.209531 2.429640 7.922842 2.463563 6.758946 6.624979 6.126381 5.155999 7.789287 8.491198 4.802869 5.756432 4.953669 3.850590 6.876724 8.513438 9.744064 9.753726 10.304841 1.510627 0.000000 3.697930 2.834938 9.285042 3.720506 8.153415 8.023350 7.500086 6.541427 9.150683 9.846453 6.063429 7.149775 6.358207 4.990296 8.159153 9.823384 11.067398 11.038339 11.603240 2.496901 1.419069 0.000000 3.699706 3.719847 7.393418 2.944511 6.258302 5.862118 5.906145 4.978499 6.900916 7.748585 5.032872 4.952020 4.444346 4.397732 6.898029 7.455192 8.951993 8.687159 9.357421 2.588080 1.420526 2.448308 0.000000 2.420619 4.238918 10.071261 4.911151 8.982089 8.681317 8.496002 7.557459 9.685652 10.474581 7.251745 7.782994 7.180322 6.269957 9.267803 10.187389 11.627265 11.360091 12.021828 3.811118 2.461428 1.408793 2.836720 0.000000 2.417892 4.881029 8.344850 4.348719 7.290402 6.716041 7.116889 6.242295 7.576172 8.515211 6.408246 5.809266 5.541150 5.806665 8.171444 7.906583 9.618013 9.070905 9.852120 3.872449 2.461398 2.832559 1.411370 2.469813 0.000000 1.408404 5.050649 9.620374 5.124473 8.571178 8.078006 8.295236 7.395044 8.953617 9.846147 7.362571 7.173910 6.800823 6.574943 9.238186 9.293421 10.937792 10.432083 11.190436 4.309772 2.801130 2.413397 2.416990 1.406158 1.405606 0.000000 8.487314 3.993989 5.907454 2.767424 4.567806 4.828007 3.453262 2.161739 6.283835 6.807428 1.104831 4.016304 2.614274 2.170450 4.128130 7.356621 8.212000 8.662762 9.031999 3.620202 4.692354 5.900002 4.922357 7.051993 6.249973 7.166380 0.000000 9.770651 4.731118 5.288501 3.432222 4.173712 4.934280 2.807847 2.188143 6.297396 6.443379 1.106435 4.608434 3.380916 2.167558 2.842254 7.564408 7.779824 8.722631 8.812950 4.502337 5.782151 6.978046 6.108679 8.223902 7.494992 8.412567 1.774444 0.000000 11.326990 8.611048 1.016946 6.426903 2.160051 3.283877 2.881881 4.263808 3.286141 2.158451 5.427009 4.548710 4.909634 5.962974 2.834506 4.557606 2.902639 4.938042 4.272350 7.781894 8.434586 9.764915 8.031854 10.618107 9.037229 10.259585 6.328303 5.441898 0.000000 7.872206 7.122053 4.491558 5.071651 3.455353 2.188475 3.996422 3.479268 2.996886 4.308001 4.715871 1.095389 2.179374 5.526727 5.514507 3.318167 5.489426 4.727326 5.636790 6.010607 5.982799 7.313436 4.996544 7.779604 5.634323 7.020164 4.684038 5.524921 5.464855 0.000000 7.469957 5.047966 5.260571 3.279034 3.871255 3.421095 3.453156 2.175821 4.789063 5.717192 2.693947 2.169284 1.096726 3.565408 4.774842 5.572745 7.094431 6.963472 7.614374 4.152968 4.535955 5.878791 4.065875 6.676189 5.136134 6.330551 2.324436 3.620828 6.000438 2.502680 0.000000 8.468134 3.505134 5.338464 2.118641 4.380196 5.206478 3.151933 2.862734 6.462559 6.498924 2.195767 5.035886 3.981426 1.108476 3.000108 7.732477 7.766076 8.816689 8.828341 3.169191 4.445214 5.536227 4.963358 6.795130 6.334979 7.098630 3.089871 2.494716 5.407615 5.959168 4.324386 0.000000 8.240525 2.367195 6.774750 2.075074 5.630500 6.225940 4.341456 3.522359 7.614374 7.870318 2.205598 5.684986 4.378897 1.103486 4.386879 8.800403 9.211920 10.011340 10.189865 2.538062 4.034148 4.951808 4.862290 6.318188 6.248935 6.832756 2.486630 2.514306 6.946798 6.453558 4.283098 1.787380 0.000000 11.520528 7.456907 2.896276 5.583633 2.786972 4.174859 2.179503 3.378897 4.905976 4.265267 3.952136 4.903361 4.565047 4.617306 1.108002 6.300451 5.262867 7.005031 6.565119 6.925018 7.954483 9.252603 7.917356 10.347891 9.164722 10.274279 4.910483 3.536785 2.480828 5.976100 5.484591 4.072972 5.374860 0.000000 10.624893 5.889997 4.108767 4.296750 3.459237 4.698332 2.190348 2.753130 5.785921 5.467421 2.654456 4.979267 4.174363 3.092827 1.100733 7.184669 6.640115 8.105142 7.869270 5.540035 6.750691 7.968145 6.975624 9.176375 8.323401 9.296958 3.681809 2.110454 3.915402 6.055900 4.862457 2.563437 3.695629 1.775498 0.000000 10.361025 6.415573 3.154593 4.570439 2.924406 4.279145 2.185297 3.278103 5.083076 4.512710 3.730078 4.923605 4.502503 3.783008 1.108451 6.477613 5.544164 7.225434 6.827741 5.850152 6.827551 8.044122 6.879584 9.122731 8.107641 9.116116 4.821949 3.614785 2.795820 6.001141 5.390906 2.954573 4.606193 1.785088 1.777894 0.000000 9.434777 9.631368 4.492890 7.439273 4.300899 2.987178 5.503647 5.655680 2.186967 3.463325 7.117827 3.309921 4.717591 7.863594 6.827809 1.095677 3.975285 2.180062 3.457864 8.443819 8.274131 9.547905 7.122867 9.816945 7.455892 8.844132 7.319594 7.777499 5.467161 2.855349 5.310207 8.007815 8.898738 6.980898 7.680636 7.121316 0.000000 12.533413 11.020919 2.886687 8.742944 4.217019 4.517537 5.423647 6.630081 3.491263 2.193678 7.994498 5.921265 6.814586 8.554182 5.674454 3.975143 1.095509 3.465595 2.185860 10.037089 10.390417 11.698432 9.691583 12.313188 10.409334 11.693701 8.773008 8.139290 2.850446 6.465614 7.880117 8.060880 9.600286 5.250100 6.758713 5.559313 5.070753 0.000000 11.345452 11.787590 5.285157 9.526369 5.731844 4.794434 7.121629 7.647010 3.430222 3.898112 9.166778 5.576577 6.963676 9.861111 8.169606 2.174544 3.453515 1.095245 2.180370 10.591886 10.427733 11.671230 9.277865 11.886084 9.524180 10.868509 9.528533 9.698355 6.028168 5.319498 7.693758 9.800713 10.941407 8.089428 9.168029 8.304660 2.509058 4.357482 0.000000 12.735724 12.370095 4.696946 10.054302 5.697843 5.348874 7.088326 8.020484 3.922632 3.410276 9.513357 6.552561 7.769343 10.137583 7.719714 3.449437 2.170583 2.181131 1.095735 11.253163 11.319808 12.596172 10.358752 12.978111 10.800549 12.120203 10.112432 9.840804 5.058036 6.696202 8.709020 9.819301 11.227052 7.414041 8.800312 7.691850 4.351848 2.509958 2.497754 0.000000 6.236184 3.237876 5.378974 1.021365 4.194029 4.287712 3.519024 2.699802 5.545976 6.087710 2.756884 3.664258 2.800412 2.135246 4.353652 6.515605 7.399529 7.743878 8.124182 2.094391 2.618735 3.997549 2.582193 4.986140 3.933920 4.922904 3.088719 3.775277 5.870355 4.262898 2.881311 2.563441 2.986111 5.402456 4.397694 4.390173 6.501915 7.992510 8.568550 9.165823 0.000000 4.600256 2.460521 9.820537 3.991829 8.687415 8.699907 7.890004 6.937235 9.888289 10.499420 6.241838 7.856232 6.932992 5.045451 8.384673 10.654355 11.743221 11.874688 12.369402 2.640556 2.159055 1.094360 3.427768 2.185720 3.926419 3.419072 6.083908 7.042257 10.219953 8.111374 6.451152 5.563578 4.781719 9.485457 8.065208 8.257336 10.431323 12.315691 12.557518 13.369371 4.498382 0.000000 4.569748 4.091319 6.415792 2.680572 5.256472 4.786196 5.001231 4.092595 5.844423 6.733822 4.391342 3.859236 3.435212 4.022011 6.119628 6.422360 7.961893 7.686437 8.365797 2.851768 2.199469 3.452684 1.096334 3.932398 2.155196 3.402292 4.333544 5.490355 7.108515 3.928950 3.157470 4.577592 4.682029 7.086882 6.293532 6.180080 6.107697 8.732240 8.306663 9.388223 2.023161 4.344432 0.000000 2.645597 4.905823 11.128834 5.875782 10.053488 9.771634 9.540298 8.603408 10.764893 11.540478 8.221884 8.875396 8.257134 7.178592 10.256560 11.249444 12.676932 12.404232 13.064869 4.689154 3.461884 2.192539 3.930056 1.093618 3.450941 2.171555 8.002912 9.158545 11.652358 8.858339 7.728748 7.682572 7.124480 11.346557 10.123847 10.079750 10.867878 13.348392 12.909414 14.006414 6.023033 2.552216 5.025467 0.000000 2.640786 5.860792 8.249839 5.038514 7.263337 6.508389 7.295542 6.492257 7.208433 8.239128 6.881884 5.626488 5.617079 6.458717 8.464870 7.355155 9.262660 8.471451 9.348647 4.776793 3.461993 3.925832 2.193720 3.450726 1.093618 2.170655 6.729808 7.984615 9.014615 5.284186 5.269161 6.959633 7.016547 9.393459 8.735279 8.422311 6.819147 10.113277 8.824965 10.262108 4.450383 5.019786 2.501272 4.337279 0.000000 0.3036240 0.0929612 0.0752162 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= 280 280 280 280 280 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 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= 18915 NPrTT= 97623 LenC2= 15237 LenP2D= 47097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.42D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 279 279 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1132.46755519461 -1132.46950523306 -0.001950038451 -1132.72645758575 -0.256952352692 -1131.81799778453 0.908459801219 -1132.80770998606 -0.989712201525 -1132.88398323544 -0.076273249382 -1132.89054035249 -0.006557117057 -1132.89121682505 -0.000676472560 -1132.89137391498 -0.000157089930 -1132.89138088029 -0.000006965302 -1132.89112522946 0.000255650831 -1132.89113918301 -0.000013953557 -1132.89113243613 0.000006746878 -1132.89114020321 -0.000007767071 -1132.89114048269 -0.000000279483 -1132.89114048813 -0.000000005440 -1132.89114048838 -0.000000000251 -1132.89114048836 0.000000000015 -1132.89114048842 -0.000000000050 -1132.89114049 19 1.128300201114e+03 -6.831429847417e+03 2.474779565749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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. 1.71874466e+00 3.59971071e-01 7.43741744e-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 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023544190 -0.054951682 0.004700118 -0.042703994 0.051833827 -0.020445331 -0.010816590 -0.017144764 -0.016446182 0.002951456 0.010480421 -0.006385347 0.004247457 -0.003705340 0.001849337 0.010769078 0.002686788 0.008191460 0.008952122 -0.006833961 0.005250988 -0.007448033 0.000429176 -0.009145571 -0.001318152 0.013752987 0.006191098 -0.005774733 0.007431430 0.000623710 -0.000335517 0.009956534 -0.008915133 0.000926684 -0.009868797 -0.003616663 -0.006250353 0.000303654 -0.003642192 -0.008267925 0.005735192 0.008682613 -0.001724138 0.010820769 0.004628757 -0.005247563 -0.003935506 -0.005554145 -0.003495556 0.009332582 0.002571069 0.004881180 -0.010276689 -0.002264826 0.010065986 -0.008727734 0.001982395 0.041059158 -0.040695751 0.022204285 0.003835734 0.010434104 0.000192917 -0.006155833 0.007147061 0.002039506 0.008570644 0.000441661 -0.001529013 -0.003718963 0.002204825 0.001994227 0.002514756 -0.002592122 -0.002076438 0.015882649 0.034124054 -0.003335885 0.000488585 -0.001805761 0.004447760 -0.001052415 0.000465262 0.003151251 0.005947095 0.009941643 0.008825027 -0.001332905 -0.004108174 -0.003215676 -0.003974910 0.000963931 -0.003399445 -0.005458304 -0.001752578 -0.004767835 0.002840247 -0.009994564 0.002106703 0.001293429 0.004913045 -0.001260216 0.002293957 0.002266721 -0.000126485 0.004110229 -0.001281573 0.003651959 -0.002235417 -0.003558478 -0.003413441 0.004707020 0.003384178 0.004971441 0.001616967 -0.004633630 -0.001374472 0.003370614 -0.001563276 0.001408979 -0.000658616 -0.005760882 0.002538467 0.000570726 0.000816612 -0.000537086 0.002568787 0.000624349 -0.001205271 -0.002195197 -0.003206911 0.000929100 -0.000755256 -0.004092631 -0.000476517 0.054951682 0.011453263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1132.90990671301 -1132.90994065634 -0.000033943332 -1132.90994067637 -0.000000020028 -1132.90994077468 -0.000000098317 -1132.90994081426 -0.000000039580 -1132.90994081769 -0.000000003428 -1132.90994081778 -0.000000000083 -1132.90994081782 -0.000000000040 -1132.90994082 8 1.127230353654e+03 -6.778536598413e+03 2.448921433504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 402653184 MDV= 402470299 LenX= 402470299 LenY= 402381054 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 -24.278803 -18.728872 -14.048353 -14.026165 -10.001880 -9.999479 -9.950698 -9.949142 -9.937223 -9.932303 -9.930296 -9.927936 -9.925888 -9.925016 -9.922018 -9.921272 -9.914810 -9.914516 -9.913394 -9.912183 -9.911131 -9.910733 -9.910702 -9.910620 -9.905922 -9.904723 -1.107254 -0.942277 -0.906036 -0.845129 -0.799151 -0.784167 -0.772693 -0.732043 -0.712104 -0.700524 -0.699394 -0.688274 -0.672105 -0.653421 -0.635884 -0.600505 -0.582547 -0.576325 -0.561810 -0.555557 -0.540351 -0.533320 -0.514749 -0.500638 -0.491277 -0.471967 -0.463706 -0.455894 -0.447160 -0.435647 -0.417947 -0.410077 -0.407547 -0.403024 -0.398713 -0.397567 -0.395615 -0.393281 -0.391188 -0.383385 -0.383081 -0.375745 -0.368142 -0.362998 -0.355712 -0.349549 -0.346339 -0.334455 -0.329787 -0.325192 -0.316214 -0.313772 -0.309091 -0.307317 -0.305084 -0.298058 -0.295591 -0.252542 -0.247801 -0.231256 -0.230400 -0.216210 -0.203671 -0.197852 -0.188482 -0.074284 -0.064981 -0.056980 -0.038485 -0.017147 -0.004745 0.011063 0.036403 0.038199 0.062957 0.075712 0.086897 0.091072 0.097521 0.098313 0.104088 0.104404 0.106890 0.113932 0.121983 0.123319 0.127455 0.128247 0.135340 0.139490 0.142604 0.144438 0.150782 0.156351 0.160855 0.168717 0.175265 0.176434 0.183002 0.184185 0.188506 0.204364 0.206524 0.211347 0.216310 0.226106 0.232226 0.238630 0.245057 0.248103 0.252369 0.256363 0.261303 0.263625 0.265798 0.270165 0.278118 0.281859 0.288351 0.291093 0.295426 0.299027 0.306915 0.313124 0.319301 0.323808 0.325676 0.334330 0.341548 0.344278 0.347215 0.350851 0.354792 0.355871 0.357871 0.361234 0.365867 0.368580 0.371439 0.374422 0.379975 0.382292 0.384805 0.387390 0.394235 0.398438 0.401316 0.409460 0.412227 0.414355 0.418787 0.424686 0.427429 0.428706 0.433440 0.440927 0.451744 0.458185 0.461808 0.471348 0.475221 0.480313 0.494468 0.500869 0.509120 0.519954 0.522285 0.526931 0.539705 0.542412 0.556858 0.590338 0.594502 0.601409 0.605219 0.608279 0.615958 0.617641 0.623140 0.630874 0.634273 0.644812 0.650301 0.664176 0.690582 0.701462 0.704677 0.738930 0.740775 0.758514 0.774865 0.798808 0.812282 0.819287 0.831614 0.855918 0.865382 0.874865 0.885096 0.889146 0.899650 0.909932 0.917463 0.928461 0.933894 0.946373 0.950648 0.956150 0.968537 0.969607 0.979003 0.989371 0.999801 1.003180 1.035856 1.044012 1.075861 1.081759 1.097678 1.101549 1.107285 1.110337 1.129250 1.135277 1.146903 1.152269 1.160025 1.172539 1.184544 1.195619 1.210347 1.213840 1.239007 1.249417 1.265863 1.299721 1.332696 1.339066 1.376936 1.437149 1.446073 1.456241 1.487487 1.503831 1.699302 1.921518 22.248698 22.287826 22.453108 22.466121 22.546772 22.551618 22.555079 22.556961 22.572681 22.584169 22.613711 22.621704 22.643410 22.650607 22.665183 22.676872 22.679475 22.725851 22.744961 22.760775 22.784499 22.827848 31.497846 31.519273 41.565295 52.983660 37.167914 29.117849 22.045018 22.045308 15.957337 15.957743 15.953831 15.952717 15.958429 15.954739 15.954014 15.954480 15.954601 15.954427 15.954605 15.955538 15.952384 15.951765 15.955006 15.954696 15.955797 15.956388 15.956581 15.955039 15.954794 15.956227 3.671032 2.428098 1.798840 2.088766 1.566000 1.519263 1.573235 1.536114 1.603883 1.651804 1.647250 1.629792 1.676971 1.681665 1.531488 1.597422 1.570269 1.505870 1.652249 1.549197 1.627750 1.606597 1.421595 1.291284 1.347623 2.195461 1.381807 1.343703 1.450637 1.433864 1.352645 1.353424 1.301973 1.016830 1.345489 1.792551 1.570756 1.305340 1.349107 1.420492 1.318400 1.100000 1.742707 1.298748 1.391216 1.374503 1.915712 2.263524 1.373967 1.436575 1.508467 1.173659 1.767682 1.775844 1.455641 1.525639 1.222627 1.151191 1.149174 1.205170 1.682302 1.915845 2.245469 1.415566 1.430187 1.792765 1.414842 1.401248 1.481545 1.583005 1.524554 2.016678 1.638505 1.643403 1.890029 1.217971 1.430848 1.495431 1.373490 1.531269 1.335258 1.202537 1.317482 1.177560 1.343443 1.564396 1.216842 1.288328 1.346707 1.245447 1.389730 1.165126 1.453006 1.425778 1.388649 1.379354 1.257252 1.332740 1.336315 1.344985 1.534187 1.672093 1.155548 1.337680 1.437171 1.265687 1.617714 1.362340 1.297313 1.851791 1.702725 1.694867 1.305053 1.628149 1.213243 1.423272 1.524851 1.389620 1.660882 1.374019 1.378817 1.340246 1.663713 1.335138 1.616362 1.655325 1.432183 1.644217 1.899065 1.623919 1.535893 1.924664 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1.17435 0.81402 0.74662 0.56824 0.87060 0.91045 0.83887 0.12419 0.20451 0.18340 1.17437 0.81403 0.74675 0.55456 0.88791 0.88370 0.84676 0.24120 0.10104 0.22563 1.17431 0.81423 0.73091 0.64271 0.91580 0.80833 0.91115 0.11721 0.10255 0.14589 1.17417 0.81429 0.71954 0.73897 0.92898 0.89622 0.90998 0.25124 0.19217 0.21700 1.17437 0.81404 0.74962 0.55764 0.88177 0.89187 0.84126 0.15477 0.11216 0.22233 1.17432 0.81414 0.74417 0.53937 0.87771 0.90080 0.85727 0.13883 0.10377 0.22448 1.17439 0.81416 0.75151 0.52720 0.86967 0.90726 0.83224 0.06451 0.17168 0.14154 1.17442 0.81416 0.75533 0.53404 0.88737 0.88327 0.82789 0.15903 0.03623 0.14353 1.17452 0.81404 0.78989 0.23398 0.84678 0.90429 0.74167 0.07443 0.07400 0.18140 1.17435 0.81392 0.75247 0.47610 0.91172 0.89410 0.79986 -0.17824 -0.11408 0.19040 1.17441 0.81402 0.75598 0.56265 0.91278 0.94490 0.74500 0.09087 0.11185 0.21250 1.17438 0.81402 0.75143 0.55931 0.92691 0.90945 0.77326 0.15938 0.00404 0.23164 1.17434 0.81414 0.75044 0.55009 0.93627 0.90563 0.79087 0.17215 0.02996 0.24444 1.17434 0.81414 0.74997 0.54247 0.89669 0.94111 0.79486 0.08787 0.14444 0.24192 1.17456 0.81398 0.78497 0.31795 0.91632 0.72318 0.83695 -0.06471 -0.00784 0.17156 0.51328 0.25299 0.51237 0.27508 0.49322 0.19209 0.51573 0.24580 0.51603 0.23821 0.51527 0.26035 0.50692 0.22991 0.50884 0.26644 0.51211 0.24341 0.50726 0.25510 0.51598 0.24946 0.51496 0.25135 0.51581 0.25990 0.51577 0.26011 0.49436 0.17999 0.50792 0.20908 0.51618 0.25873 0.50912 0.23123 0.50935 0.23286 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 F O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.201944 -0.290130 -0.497246 -0.389443 0.085619 0.180323 0.157997 0.398298 0.199939 0.210116 -0.592496 -0.435244 -0.475951 -0.363088 -0.842590 -0.399839 -0.374862 -0.254177 -0.215273 0.165003 0.279400 -0.324970 -0.303829 -0.368337 -0.387795 0.333074 0.233735 0.212549 0.314692 0.238470 0.245760 0.224377 0.263171 0.224712 0.244481 0.237642 0.234567 0.233699 0.224286 0.224120 0.325656 0.283003 0.225087 0.259645 0.257794 0.00000 2.00956910e+00 3.86284310e-01 4.46514660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1078 0.9818 1.1349 5.3237 -159.9175 -150.1671 -149.6151 7.8264 10.2445 7.8402 -6.6843 3.0661 3.6182 7.8264 10.2445 7.8402 115.6205 4.2021 -22.4782 114.5111 -16.7031 68.9071 5.9274 -2.8560 -20.9691 23.2331 -12929.7202 -3839.8927 -711.5441 -2.9626 357.8394 -86.8031 77.5276 168.9730 40.3551 -3189.1836 -2338.2722 -756.8336 61.1385 82.2675 36.4103 0 -1132.9099408 9.828E-9 3.481E-6 -4.9696077,2.2795778,2.6900299,5.8187125,7.6165266,5.8289642 C01 [X(C22H19F1N2O1)] 2.0095691 0.3862843 0.4465147 @ -0.000003019 -0.000013707 0.000002031 0.000000708 0.000001639 -0.000001297 -0.000004145 -0.000003072 0.000005965 0.000001225 -0.000000105 0.000001419 0.000003140 -0.000007693 -0.000005207 0.000004193 -0.000002078 0.000001782 -0.000003692 0.000006730 -0.000002996 0.000003110 -0.000003179 -0.000001547 -0.000001091 0.000001578 0.000002409 0.000003624 0.000006173 -0.000002511 -0.000008527 0.000002826 -0.000001059 -0.000004809 0.000003423 -0.000002223 0.000003482 -0.000003873 0.000000185 0.000004198 0.000000523 -0.000000280 -0.000004424 0.000005933 0.000010682 0.000000793 -0.000000378 0.000001667 -0.000001140 0.000003174 -0.000000330 0.000000306 0.000002137 0.000001241 0.000001514 0.000000981 0.000001312 0.000007877 0.000003517 -0.000000197 -0.000003830 -0.000005481 0.000001267 0.000001719 -0.000001734 -0.000000015 0.000001650 -0.000008397 -0.000000727 -0.000000888 -0.000002830 0.000000329 -0.000000418 0.000002153 0.000002504 0.000007071 0.000011346 0.000001692 -0.000000326 -0.000002637 -0.000000518 -0.000000668 -0.000001329 -0.000000988 -0.000001376 0.000004975 -0.000003068 -0.000000671 0.000000084 -0.000000160 -0.000002013 -0.000000940 -0.000000287 -0.000005516 -0.000000582 -0.000003032 -0.000000923 0.000003075 -0.000003618 0.000001709 -0.000002042 -0.000003410 0.000000303 -0.000001282 -0.000006343 0.000002703 0.000004181 -0.000002760 0.000001269 -0.000000060 0.000001714 0.000000393 0.000002028 0.000000762 0.000001229 0.000001275 0.000001628 0.000000740 0.000002888 0.000001467 -0.000006390 -0.000004965 -0.000000636 -0.000000701 -0.000002321 -0.000000286 0.000001117 0.000001600 0.000000891 0.000000318 -0.000000999 0.000001349 0.000000174 -0.000002558 0.000001200 327.24660319999975 AuxInfo=1/0/N:15,18,19,16,17,22,23,13,24,25,12,11,14,7,8,21,26,9,6,10,5,20,1,4,3,2/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:45FO1NNC3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s7;s6;s3s9;s8;s6;s8s12;s4s11;s7;s9;s10;s16;s17s18;s2s4;s20;s21;s21;s22;s23;s1s24s25;s11;s11;s3;s12;s13;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000278412 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H19FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.24660319999975 0 1 AuxInfo=1/0/N:15,18,19,16,17,22,23,13,24,25,12,11,14,7,8,21,26,9,6,10,5,20,1,4,3,2/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:45FO1NNC3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s7;s6;s3s9;s8;s6;s8s12;s4s11;s7;s9;s10;s16;s17s18;s2s4;s20;s21;s21;s22;s23;s1s24s25;s11;s11;s3;s12;s13;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2810.inp" -scrdir="/scratch/" chk=000278412-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 000278412 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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| 0.000054 0.000010 0.066766 0.022124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.377802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2069.4748910721 298 700 298 91 91 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 0 327.24660319999975 AuxInfo=1/0/N:15,18,19,16,17,22,23,13,24,25,12,11,14,7,8,21,26,9,6,10,5,20,1,4,3,2/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:45FO1NNC3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s7;s6;s3s9;s8;s6;s8s12;s4s11;s7;s9;s10;s16;s17s18;s2s4;s20;s21;s21;s22;s23;s1s24s25;s11;s11;s3;s12;s13;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426672 0.000000 10.649640 8.305709 0.000000 6.506531 2.326969 6.037215 0.000000 9.660839 7.121028 1.406689 4.839791 0.000000 9.049549 7.391354 2.303180 5.092910 1.436055 0.000000 9.510139 6.068606 2.538839 3.914888 1.417651 2.516678 0.000000 8.644612 5.095185 3.769755 3.005075 2.418059 2.854153 1.424496 0.000000 9.790760 8.728282 2.305932 6.413176 2.328915 1.459094 3.695809 4.280047 0.000000 10.738905 9.199269 1.406293 6.879597 2.297919 2.326768 3.678178 4.675450 1.438643 0.000000 8.705479 4.085834 5.108002 2.502391 3.844411 4.377159 2.580169 1.525729 5.804902 6.137047 0.000000 8.160069 6.620830 3.626972 4.443116 2.450121 1.412859 2.901253 2.491032 2.646217 3.727652 3.856484 0.000000 7.942378 5.440008 4.164824 3.359423 2.774957 2.426030 2.473855 1.432403 3.853647 4.671589 2.536620 1.409076 0.000000 7.964499 2.860547 5.735751 1.468356 4.580186 5.168620 3.348635 2.569975 6.537501 6.796445 1.556143 4.704686 3.473945 0.000000 10.506278 6.389241 3.032009 4.503908 2.533118 3.884744 1.519707 2.603287 4.834853 4.408309 3.088440 4.419197 3.899905 3.572179 0.000000 9.961806 9.716286 3.635325 7.442405 3.730308 2.644488 5.063877 5.486439 1.414761 2.462051 7.001512 3.426130 4.798443 7.730757 6.247361 0.000000 11.744142 10.523719 2.548844 8.210055 3.677757 3.678084 5.016923 6.076643 2.492710 1.410295 7.521853 5.044187 6.064727 8.138826 5.555831 2.879652 0.000000 11.026838 10.971558 4.190788 8.677512 4.688490 3.860331 6.092668 6.707610 2.435237 2.803051 8.232643 4.803097 6.146597 8.925584 7.094297 1.411138 2.471365 0.000000 11.860439 11.331044 3.770230 9.010463 4.664610 4.255057 6.070323 6.951596 2.827056 2.413213 8.453624 5.460262 6.674088 9.100266 6.800945 2.464990 1.412125 1.423509 0.000000 5.717951 1.273979 7.384683 1.384090 6.191237 6.331039 5.297008 4.320001 7.623944 8.168695 3.639184 5.550056 4.488241 2.503620 5.838971 8.551594 9.481078 9.804314 10.215437 0.000000 4.209532 2.429640 7.922842 2.463562 6.758946 6.624979 6.126381 5.155999 7.789286 8.491198 4.802869 5.756432 4.953669 3.850590 6.876724 8.513438 9.744063 9.753726 10.304841 1.510626 0.000000 3.697930 2.834938 9.285041 3.720506 8.153415 8.023349 7.500086 6.541427 9.150683 9.846453 6.063429 7.149775 6.358207 4.990296 8.159153 9.823385 11.067397 11.038339 11.603240 2.496900 1.419069 0.000000 3.699706 3.719847 7.393417 2.944511 6.258302 5.862118 5.906145 4.978499 6.900915 7.748585 5.032872 4.952020 4.444346 4.397732 6.898029 7.455193 8.951993 8.687159 9.357420 2.588080 1.420527 2.448308 0.000000 2.420620 4.238918 10.071261 4.911150 8.982088 8.681316 8.496002 7.557458 9.685651 10.474581 7.251745 7.782993 7.180321 6.269957 9.267803 10.187389 11.627265 11.360091 12.021828 3.811117 2.461428 1.408793 2.836719 0.000000 2.417892 4.881029 8.344850 4.348719 7.290401 6.716041 7.116889 6.242295 7.576172 8.515211 6.408246 5.809266 5.541150 5.806665 8.171444 7.906583 9.618013 9.070904 9.852120 3.872449 2.461399 2.832559 1.411370 2.469813 0.000000 1.408404 5.050650 9.620374 5.124473 8.571178 8.078006 8.295236 7.395044 8.953616 9.846147 7.362572 7.173910 6.800823 6.574943 9.238186 9.293422 10.937791 10.432082 11.190436 4.309772 2.801130 2.413398 2.416990 1.406159 1.405605 0.000000 8.487314 3.993989 5.907453 2.767424 4.567806 4.828007 3.453262 2.161739 6.283835 6.807428 1.104831 4.016303 2.614275 2.170450 4.128130 7.356621 8.212000 8.662762 9.031999 3.620203 4.692354 5.900002 4.922357 7.051992 6.249973 7.166381 0.000000 9.770651 4.731118 5.288500 3.432221 4.173712 4.934280 2.807846 2.188143 6.297396 6.443379 1.106434 4.608433 3.380916 2.167558 2.842255 7.564408 7.779824 8.722631 8.812950 4.502337 5.782150 6.978045 6.108679 8.223901 7.494992 8.412566 1.774443 0.000000 11.326990 8.611047 1.016946 6.426903 2.160051 3.283878 2.881881 4.263808 3.286141 2.158452 5.427008 4.548710 4.909633 5.962973 2.834505 4.557606 2.902639 4.938043 4.272351 7.781894 8.434585 9.764915 8.031853 10.618107 9.037229 10.259585 6.328303 5.441898 0.000000 7.872206 7.122053 4.491557 5.071651 3.455352 2.188474 3.996421 3.479267 2.996885 4.308001 4.715871 1.095388 2.179374 5.526727 5.514506 3.318167 5.489425 4.727325 5.636790 6.010607 5.982800 7.313436 4.996544 7.779604 5.634323 7.020164 4.684038 5.524920 5.464855 0.000000 7.469957 5.047966 5.260570 3.279035 3.871254 3.421094 3.453156 2.175821 4.789062 5.717191 2.693947 2.169283 1.096726 3.565408 4.774842 5.572744 7.094430 6.963471 7.614373 4.152968 4.535955 5.878791 4.065875 6.676189 5.136134 6.330551 2.324436 3.620827 6.000437 2.502680 0.000000 8.468134 3.505133 5.338464 2.118641 4.380196 5.206478 3.151933 2.862734 6.462559 6.498924 2.195767 5.035886 3.981426 1.108476 3.000109 7.732477 7.766076 8.816689 8.828340 3.169191 4.445213 5.536226 4.963357 6.795130 6.334979 7.098630 3.089871 2.494716 5.407614 5.959167 4.324386 0.000000 8.240525 2.367194 6.774750 2.075073 5.630500 6.225940 4.341456 3.522359 7.614374 7.870318 2.205599 5.684985 4.378897 1.103486 4.386880 8.800403 9.211919 10.011339 10.189865 2.538062 4.034147 4.951808 4.862290 6.318187 6.248935 6.832756 2.486630 2.514306 6.946798 6.453558 4.283098 1.787380 0.000000 11.520528 7.456906 2.896275 5.583633 2.786971 4.174859 2.179503 3.378897 4.905976 4.265267 3.952136 4.903361 4.565047 4.617306 1.108001 6.300450 5.262867 7.005030 6.565118 6.925018 7.954483 9.252603 7.917356 10.347891 9.164722 10.274279 4.910483 3.536785 2.480827 5.976099 5.484590 4.072972 5.374860 0.000000 10.624893 5.889996 4.108766 4.296750 3.459236 4.698332 2.190348 2.753130 5.785921 5.467421 2.654456 4.979267 4.174363 3.092827 1.100733 7.184669 6.640115 8.105142 7.869270 5.540035 6.750690 7.968145 6.975623 9.176374 8.323400 9.296958 3.681809 2.110455 3.915402 6.055899 4.862457 2.563436 3.695629 1.775498 0.000000 10.361025 6.415572 3.154593 4.570439 2.924406 4.279145 2.185297 3.278103 5.083076 4.512710 3.730077 4.923605 4.502502 3.783007 1.108451 6.477613 5.544164 7.225434 6.827741 5.850152 6.827550 8.044121 6.879584 9.122731 8.107641 9.116116 4.821949 3.614785 2.795819 6.001141 5.390905 2.954573 4.606192 1.785088 1.777893 0.000000 9.434777 9.631369 4.492890 7.439274 4.300900 2.987178 5.503647 5.655681 2.186968 3.463326 7.117828 3.309922 4.717591 7.863594 6.827809 1.095677 3.975285 2.180062 3.457864 8.443820 8.274131 9.547905 7.122868 9.816945 7.455893 8.844132 7.319595 7.777499 5.467161 2.855349 5.310207 8.007815 8.898738 6.980898 7.680636 7.121316 0.000000 12.533412 11.020918 2.886687 8.742945 4.217019 4.517537 5.423647 6.630081 3.491263 2.193677 7.994498 5.921265 6.814585 8.554182 5.674454 3.975143 1.095509 3.465595 2.185859 10.037089 10.390417 11.698432 9.691582 12.313187 10.409334 11.693700 8.773008 8.139290 2.850447 6.465613 7.880117 8.060880 9.600286 5.250099 6.758713 5.559313 5.070753 0.000000 11.345451 11.787590 5.285157 9.526369 5.731844 4.794434 7.121630 7.647009 3.430222 3.898112 9.166778 5.576577 6.963675 9.861111 8.169606 2.174544 3.453515 1.095245 2.180370 10.591885 10.427732 11.671230 9.277864 11.886083 9.524180 10.868509 9.528533 9.698354 6.028168 5.319497 7.693757 9.800713 10.941406 8.089427 9.168029 8.304660 2.509057 4.357482 0.000000 12.735724 12.370095 4.696947 10.054303 5.697843 5.348874 7.088326 8.020484 3.922632 3.410276 9.513357 6.552561 7.769342 10.137583 7.719714 3.449437 2.170583 2.181131 1.095735 11.253163 11.319808 12.596172 10.358752 12.978111 10.800548 12.120203 10.112432 9.840804 5.058037 6.696202 8.709020 9.819301 11.227052 7.414041 8.800312 7.691850 4.351848 2.509958 2.497754 0.000000 6.236184 3.237876 5.378974 1.021366 4.194028 4.287711 3.519024 2.699802 5.545975 6.087710 2.756885 3.664257 2.800412 2.135246 4.353652 6.515604 7.399529 7.743878 8.124181 2.094392 2.618735 3.997549 2.582193 4.986140 3.933920 4.922904 3.088720 3.775276 5.870355 4.262897 2.881311 2.563441 2.986111 5.402456 4.397694 4.390173 6.501916 7.992510 8.568549 9.165822 0.000000 4.600256 2.460521 9.820537 3.991828 8.687414 8.699906 7.890004 6.937234 9.888288 10.499420 6.241838 7.856231 6.932992 5.045451 8.384673 10.654355 11.743220 11.874687 12.369402 2.640555 2.159054 1.094359 3.427768 2.185720 3.926418 3.419072 6.083908 7.042256 10.219952 8.111373 6.451152 5.563578 4.781719 9.485457 8.065207 8.257335 10.431323 12.315691 12.557517 13.369371 4.498381 0.000000 4.569748 4.091319 6.415792 2.680573 5.256472 4.786195 5.001231 4.092595 5.844423 6.733823 4.391343 3.859236 3.435212 4.022011 6.119629 6.422359 7.961893 7.686437 8.365797 2.851768 2.199469 3.452684 1.096334 3.932398 2.155196 3.402292 4.333544 5.490355 7.108515 3.928950 3.157470 4.577592 4.682029 7.086882 6.293532 6.180080 6.107697 8.732240 8.306663 9.388223 2.023161 4.344432 0.000000 2.645598 4.905823 11.128834 5.875781 10.053487 9.771633 9.540298 8.603408 10.764892 11.540478 8.221884 8.875395 8.257134 7.178591 10.256560 11.249444 12.676932 12.404232 13.064869 4.689154 3.461884 2.192539 3.930056 1.093618 3.450941 2.171556 8.002912 9.158544 11.652357 8.858339 7.728748 7.682572 7.124479 11.346557 10.123847 10.079750 10.867878 13.348391 12.909413 14.006413 6.023033 2.552216 5.025467 0.000000 2.640786 5.860792 8.249839 5.038514 7.263337 6.508388 7.295542 6.492257 7.208432 8.239128 6.881884 5.626487 5.617078 6.458716 8.464870 7.355155 9.262660 8.471451 9.348646 4.776793 3.461993 3.925832 2.193720 3.450726 1.093618 2.170654 6.729807 7.984614 9.014615 5.284186 5.269161 6.959632 7.016546 9.393458 8.735278 8.422310 6.819147 10.113276 8.824964 10.262108 4.450382 5.019785 2.501271 4.337279 0.000000 C22H19FN2O 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 0 327.24660319999975 AuxInfo=1/0/N:15,18,19,16,17,22,23,13,24,25,12,11,14,7,8,21,26,9,6,10,5,20,1,4,3,2/E:(6,7)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:45FO1NNC3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s7;s6;s3s9;s8;s6;s8s12;s4s11;s7;s9;s10;s16;s17s18;s2s4;s20;s21;s21;s22;s23;s1s24s25;s11;s11;s3;s12;s13;s14;s14;s15;s15;s15;s16;s17;s18;s19;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3036240 0.0929612 0.0752162 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= 18915 NPrTT= 97623 LenC2= 15237 LenP2D= 47097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.42D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 279 279 280 280 280 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1132.50816666773 -1132.45467105359 0.053495614138 -1132.72248917029 -0.267818116692 -1132.80668738827 -0.084198217980 -1132.89823433359 -0.091546945324 -1132.90783662006 -0.009602286468 -1132.90986539828 -0.002028778225 -1132.91019475968 -0.000329361393 -1132.91020704340 -0.000012283725 -1132.90991938421 0.000287659193 -1132.90993389770 -0.000014513495 -1132.90992916468 0.000004733026 -1132.90993490202 -0.000005737337 -1132.90993505951 -0.000000157497 -1132.90993506439 -0.000000004876 -1132.90993506482 -0.000000000432 -1132.90993506497 -0.000000000145 -1132.90993506495 0.000000000011 -1132.90993506 18 1.127230392135e+03 -6.778536746414e+03 2.448921528142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 402653184 MDV= 402469807 LenX= 402469807 LenY= 402380562 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= 402652432 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= 680000000 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= 1.88D-14 1.00D-09 XBig12= 7.08D+02 1.38D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.73D+02 2.54D+00. 135 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.16D+00 6.90D-02. 135 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 5.76D-04 1.95D-03. 100 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.03D-07 3.45D-05. 15 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 1.47D-11 6.43D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.93D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 658 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.410 47.540 299.105 -33.389 19.316 156.035 599.423 107.557 609.156 -91.490 66.061 301.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7736.300S 2018-03-25T14:14:42.000+02:00 -24.27880 -18.72887 -14.04835 -14.02616 -10.00188 -9.99948 -9.95070 -9.94914 -9.93722 -9.93230 -9.93030 -9.92794 -9.92589 -9.92502 -9.92202 -9.92127 -9.91481 -9.91452 -9.91339 -9.91218 -9.91113 -9.91073 -9.91070 -9.91062 -9.90592 -9.90472 -1.10725 -0.94228 -0.90604 -0.84513 -0.79915 -0.78417 -0.77269 -0.73204 -0.71210 -0.70052 -0.69939 -0.68827 -0.67210 -0.65342 -0.63588 -0.60050 -0.58255 -0.57632 -0.56181 -0.55556 -0.54035 -0.53332 -0.51475 -0.50064 -0.49128 -0.47197 -0.46371 -0.45589 -0.44716 -0.43565 -0.41795 -0.41008 -0.40755 -0.40302 -0.39871 -0.39757 -0.39561 -0.39328 -0.39119 -0.38339 -0.38308 -0.37574 -0.36814 -0.36300 -0.35571 -0.34955 -0.34634 -0.33446 -0.32979 -0.32519 -0.31621 -0.31377 -0.30909 -0.30732 -0.30508 -0.29806 -0.29559 -0.25254 -0.24780 -0.23126 -0.23040 -0.21621 -0.20367 -0.19785 -0.18848 -0.07428 -0.06498 -0.05698 -0.03849 -0.01715 -0.00474 0.01106 0.03640 0.03820 0.06296 0.07571 0.08690 0.09107 0.09752 0.09831 0.10409 0.10441 0.10689 0.11393 0.12198 0.12332 0.12746 0.12825 0.13534 0.13949 0.14260 0.14444 0.15078 0.15635 0.16086 0.16872 0.17526 0.17643 0.18300 0.18418 0.18851 0.20436 0.20653 0.21135 0.21631 0.22611 0.23223 0.23863 0.24505 0.24810 0.25237 0.25636 0.26130 0.26363 0.26581 0.27017 0.27812 0.28186 0.28835 0.29110 0.29543 0.29903 0.30692 0.31312 0.31931 0.32381 0.32568 0.33433 0.34155 0.34428 0.34722 0.35086 0.35480 0.35587 0.35787 0.36123 0.36586 0.36858 0.37144 0.37442 0.37997 0.38229 0.38480 0.38739 0.39424 0.39844 0.40132 0.40946 0.41222 0.41435 0.41879 0.42469 0.42743 0.42870 0.43344 0.44093 0.45174 0.45819 0.46181 0.47135 0.47523 0.48032 0.49446 0.50087 0.50912 0.51995 0.52229 0.52694 0.53971 0.54241 0.55686 0.59034 0.59450 0.60141 0.60522 0.60828 0.61595 0.61764 0.62314 0.63088 0.63427 0.64481 0.65030 0.66418 0.69058 0.70146 0.70468 0.73893 0.74077 0.75852 0.77487 0.79881 0.81229 0.81929 0.83162 0.85592 0.86539 0.87487 0.88510 0.88915 0.89965 0.90993 0.91746 0.92846 0.93389 0.94637 0.95065 0.95615 0.96854 0.96961 0.97900 0.98937 0.99980 1.00318 1.03586 1.04399 1.07587 1.08176 1.09767 1.10155 1.10728 1.11034 1.12925 1.13528 1.14691 1.15227 1.16003 1.17256 1.18455 1.19562 1.21033 1.21384 1.23900 1.24941 1.26586 1.29972 1.33270 1.33907 1.37694 1.43715 1.44607 1.45624 1.48749 1.50384 1.69930 1.92152 22.24870 22.28783 22.45311 22.46612 22.54677 22.55162 22.55508 22.55696 22.57268 22.58417 22.61371 22.62170 22.64341 22.65061 22.66518 22.67687 22.67948 22.72585 22.74496 22.76078 22.78450 22.82785 31.49785 31.51927 41.56530 52.98366 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 F O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.201944 -0.290118 -0.497254 -0.389433 0.085621 0.180350 0.157948 0.398371 0.199959 0.210108 -0.592527 -0.435248 -0.475972 -0.363113 -0.842573 -0.399830 -0.374872 -0.254180 -0.215286 0.164974 0.279431 -0.324971 -0.303842 -0.368334 -0.387779 0.333069 0.233741 0.212552 0.314692 0.238474 0.245767 0.224388 0.263175 0.224707 0.244479 0.237639 0.234559 0.233697 0.224284 0.224123 0.325661 0.282998 0.225083 0.259641 0.257786 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 F O N N C C C C C C C C C C C C C C C C C C C C C C -0.201944 -0.290118 -0.182562 -0.063772 0.085621 0.180350 0.157948 0.398371 0.199959 0.210108 -0.146234 -0.196775 -0.230205 0.124450 -0.135748 -0.165271 -0.141175 -0.029895 0.008836 0.164974 0.279431 -0.041973 -0.078759 -0.108693 -0.129993 0.333069 0.00000 2.00406963e+00 -3.64642526e-01 -4.87550603e-01 3.47410455e+02 4.75395871e+01 2.99104531e+02 -3.33885057e+01 1.93163954e+01 1.56035028e+02 -7.0799 -3.3838 -0.0004 -0.0003 0.0009 3.3811 11.9555 16.7010 22.4935 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 11.7334 16.4493 22.3682 36.8761 54.8082 61.4559 94.4459 100.7531 110.9309 117.9159 159.9128 174.3537 202.7731 241.9784 261.8944 300.8587 308.4214 314.8248 315.5279 336.3192 371.8541 383.8586 394.2019 411.6605 430.0480 462.7769 482.7985 492.3368 501.3468 513.5762 528.2584 542.5976 562.8504 577.0280 580.9756 583.6600 601.7939 626.2739 650.8256 674.4081 692.4632 730.9491 742.7282 749.4258 754.7605 768.6683 777.9837 810.8320 818.8340 830.9839 837.6265 851.4827 856.6330 869.0615 876.4453 920.4937 936.0083 944.2158 953.0096 971.2886 973.9514 984.8013 1001.5928 1009.0110 1016.0409 1035.0134 1060.4118 1074.5404 1087.7894 1106.2679 1120.5413 1141.9416 1157.4518 1167.8690 1174.5001 1186.6004 1205.2237 1221.2821 1223.8393 1240.7512 1249.0147 1271.7917 1275.0393 1298.7219 1320.8643 1324.6381 1337.7093 1352.5707 1376.8565 1381.7130 1398.1217 1405.4488 1416.5284 1426.4863 1457.3215 1464.6006 1474.5452 1480.1439 1480.8247 1484.3176 1488.8756 1506.5684 1510.3062 1575.2856 1586.3368 1591.1900 1608.3008 1613.1245 1618.5162 1636.8018 2962.4798 2978.4862 2998.6646 3028.6013 3057.0676 3074.9407 3101.7647 3120.6260 3126.7336 3128.9817 3134.1053 3147.1955 3148.5250 3160.3159 3165.4534 3175.9305 3180.5329 3547.7233 3615.7571 5.4283 5.8316 4.8671 5.4511 5.1918 4.3134 1.2588 5.1183 5.0212 3.4453 4.4006 3.5351 3.9315 4.3086 5.3184 3.4866 4.6486 5.5246 5.5613 4.7686 5.7011 2.7691 3.8745 2.9561 3.2071 3.5799 1.3873 2.4832 3.0660 3.0451 4.4484 3.7930 4.6632 3.3113 6.3867 1.4139 5.4124 6.8570 3.5759 4.2072 5.5641 4.1090 2.1425 4.1091 2.0480 3.3975 4.0896 2.1458 1.4881 2.1653 4.0762 1.6373 1.5249 2.5317 2.7862 3.9451 1.3962 1.3773 1.3536 2.3182 1.3123 1.3539 2.5834 2.0911 2.0061 1.5236 3.4229 2.9489 2.0275 1.3046 1.6270 2.4907 1.4685 1.1559 1.5924 1.4212 2.3872 1.5471 1.4602 1.8903 2.0321 2.0011 2.3854 1.3425 1.5275 2.2218 2.1246 1.3891 6.1703 3.5322 1.2511 4.0513 3.3174 3.2583 2.7566 1.3745 1.3099 1.5700 1.1504 2.3351 1.2880 2.6466 2.2890 7.7672 6.8470 7.3029 6.4873 7.2924 6.6950 7.9265 1.0408 1.0671 1.0611 1.0976 1.0998 1.0965 1.0934 1.0870 1.0852 1.0899 1.0893 1.0954 1.0963 1.0889 1.1002 1.0952 1.0972 1.0767 1.0799 0.0004 0.0009 0.0014 0.0044 0.0092 0.0096 0.0066 0.0306 0.0364 0.0282 0.0663 0.0633 0.0952 0.1486 0.2149 0.1859 0.2605 0.3226 0.3262 0.3178 0.4645 0.2404 0.3547 0.2952 0.3495 0.4517 0.1905 0.3546 0.4540 0.4732 0.7314 0.6579 0.8704 0.6496 1.2701 0.2838 1.1549 1.5846 0.8924 1.1274 1.5719 1.2935 0.6963 1.3597 0.6874 1.1827 1.4584 0.8312 0.5878 0.8810 1.6850 0.6994 0.6593 1.1266 1.2610 1.9695 0.7207 0.7235 0.7243 1.2885 0.7335 0.7736 1.5269 1.2543 1.2202 0.9616 2.2677 2.0061 1.4135 0.9407 1.2037 1.9136 1.1591 0.9289 1.2942 1.1790 2.0431 1.3596 1.2886 1.7145 1.8678 1.9070 2.2848 1.3341 1.5702 2.2969 2.2401 1.4973 6.8918 3.9731 1.4409 4.7150 3.9219 3.9064 3.4494 1.7371 1.6781 2.0266 1.4863 3.0311 1.6822 3.5393 3.0763 11.3563 10.1518 10.8941 9.8867 11.1804 10.3333 12.5119 5.3818 5.5774 5.6218 5.9318 6.0557 6.1087 6.1978 6.2370 6.2508 6.2869 6.3043 6.3923 6.4031 6.4076 6.4950 6.5087 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