Gaussian 09 GINC-KIMIK2125 CBGUSER 000052711 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 345.21070959999975 0 1 AuxInfo=1/0/N:11,17,14,18,22,23,25,26,12,15,9,13,8,10,21,16,24,20,19,1,2,3,7,6,5,4/E:(5,6)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:47FFFOO1NNCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s8;s6;s10;s10;s4s12;s13;s14;s16s17;s1s2s3s16;s4s5;s20;s21;s21;s7;s22s24;s23s24;s8;s9;s9;s6;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s22;s23;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30715.inp" -scrdir="/scratch/" chk=000052711.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052711 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 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 21 21 22 22 23 23 24 24 25 26 19 19 19 15 20 20 8 12 30 24 46 47 9 11 27 10 28 29 13 14 31 32 33 15 34 35 16 36 17 37 38 39 18 19 18 40 41 21 22 23 25 42 26 43 25 26 44 45 1.3661 1.3659 1.365 1.4215 1.3618 1.2212 1.466 1.4533 1.0199 1.4104 1.0114 1.0114 1.5396 1.5287 1.0981 1.5099 1.0992 1.0984 1.3856 1.3856 1.0966 1.096 1.0944 1.5203 1.0935 1.0967 1.3949 1.0868 1.3948 1.0861 1.0964 1.0969 1.3948 1.4913 1.395 1.086 1.0865 1.4849 1.3799 1.3799 1.3949 1.0858 1.3949 1.0854 1.3948 1.3947 1.0872 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 15 8 8 12 24 24 46 6 6 6 9 9 11 8 8 8 10 10 28 9 9 13 8 8 8 31 31 32 6 6 6 15 15 34 10 10 16 10 10 17 4 4 4 12 12 38 13 13 18 14 14 18 16 16 17 1 1 1 2 2 3 4 4 5 20 20 22 21 21 25 21 21 26 7 7 25 22 22 24 23 23 24 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 12 30 30 46 47 47 9 11 27 11 27 27 10 28 29 28 29 29 13 14 14 31 32 33 32 33 33 15 34 35 34 35 35 16 36 36 17 37 37 12 38 39 38 39 39 18 19 19 18 40 40 17 41 41 2 3 16 3 16 16 5 21 21 22 23 23 25 42 42 26 43 43 25 26 26 24 44 44 24 45 45 116.0577 110.6207 110.0454 109.8881 120.0347 120.0338 119.9308 109.5214 108.3346 109.5779 112.5312 107.8748 108.9719 113.6095 110.1956 109.4167 109.183 109.0545 105.0213 119.3448 119.3128 121.3424 109.7975 112.229 112.7155 106.9066 105.8283 109.0085 110.672 113.0375 109.4797 106.1467 108.7133 108.6568 119.3244 120.8563 119.8183 119.3347 121.1945 119.4707 108.7509 109.4281 109.7574 109.4884 110.5026 108.8984 119.9999 120.0118 119.9883 119.9918 119.9991 120.0091 120.0068 121.0788 118.9144 105.0999 105.5411 113.6276 105.55 113.6072 112.6362 125.9727 110.7583 123.269 118.8997 118.9147 122.1856 118.9004 122.0506 119.049 118.9073 123.5395 117.553 120.0136 119.9919 119.9945 120.0077 119.3063 120.686 120.0045 119.3071 120.6882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 15 15 12 12 12 30 30 30 8 8 8 30 30 30 46 46 47 47 6 6 6 11 11 11 27 27 27 6 6 6 9 9 9 27 27 27 8 8 28 28 29 29 9 9 14 14 9 9 13 13 6 6 6 34 34 34 35 35 35 10 10 36 36 10 10 37 37 13 13 19 19 13 13 13 18 18 18 14 14 40 40 4 4 5 5 20 20 23 23 20 20 22 22 21 21 42 42 21 21 43 43 7 7 26 26 7 7 25 25 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 15 15 15 20 20 8 8 8 8 8 8 12 12 12 12 12 12 24 24 24 24 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 12 38 39 5 21 9 11 27 9 11 27 15 34 35 15 34 35 25 26 25 26 10 28 29 10 28 29 10 28 29 31 32 33 31 32 33 31 32 33 13 14 13 14 13 14 16 36 16 36 17 37 17 37 4 38 39 4 38 39 4 38 39 18 19 18 19 18 40 18 40 17 41 17 41 1 2 3 1 2 3 16 41 16 41 22 23 22 23 25 42 25 42 26 43 26 43 24 44 24 44 24 45 24 45 22 44 22 44 23 45 23 45 179.9985 60.4394 -59.0074 -0.0037 -179.9402 176.4788 -60.4426 58.3319 -61.9065 61.1721 179.9467 179.9074 60.9968 -60.2782 58.2 -60.7106 178.0145 -179.8915 0.1736 -0.1852 179.8799 -58.3212 64.5583 179.5488 -178.8793 -55.9999 58.9907 60.8814 -176.2392 -61.2486 -166.7373 -47.9858 75.5552 -45.499 73.2525 -163.2066 74.1053 -167.1432 -43.6023 89.9989 -89.9956 -33.4352 146.5703 -147.6706 32.3349 179.9928 0.3478 -0.0128 -179.6578 -179.9928 0.1413 0.0128 -179.8531 59.2587 178.7802 -61.2766 -177.7387 -58.2172 61.726 -61.0145 58.5069 178.4502 0.0102 179.9928 179.6589 -0.3584 -0.0101 -179.9422 179.8581 -0.074 -0.0077 179.9414 -179.9904 -0.0413 -179.9918 -59.8928 60.0561 -0.0092 120.0899 -119.9613 0.0077 -179.9425 179.9398 -0.0104 179.9407 -0.1136 0.0021 179.9478 179.9439 -0.0313 0.0001 -179.9751 -179.9435 -0.1026 0.0003 179.8412 -0.0023 -179.9729 179.9737 0.0031 0.0014 179.846 -179.849 -0.0044 -179.9309 0.0392 0.004 179.9742 179.9314 0.089 -0.0035 -179.846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 282 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 47 47 47 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= 101185 LenC2= 16735 LenP2D= 51142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.32D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00240 0.00314 0.00335 0.00401 0.00552 0.00700 0.00945 0.01296 0.01468 0.01512 0.01563 0.01674 0.01907 0.01955 0.02061 0.02092 0.02155 0.02157 0.02179 0.02182 0.02206 0.02216 0.02241 0.02273 0.02311 0.02336 0.02394 0.02520 0.02857 0.03275 0.04220 0.04323 0.04790 0.05358 0.05412 0.05468 0.05508 0.05555 0.05684 0.06033 0.06833 0.06897 0.09279 0.09585 0.09823 0.11332 0.11963 0.12418 0.13149 0.13590 0.14061 0.14738 0.15143 0.15889 0.15960 0.15985 0.15994 0.16001 0.16005 0.16009 0.16020 0.16064 0.16102 0.16233 0.17416 0.19080 0.20929 0.21501 0.22045 0.22076 0.22411 0.22867 0.23145 0.23326 0.23523 0.23887 0.24337 0.24886 0.25027 0.25133 0.25378 0.26761 0.26872 0.27983 0.29345 0.30568 0.30656 0.30942 0.33079 0.33491 0.33807 0.33850 0.33893 0.33972 0.34063 0.34114 0.34154 0.34227 0.34272 0.34336 0.34676 0.35137 0.35150 0.35269 0.35291 0.35309 0.35314 0.35483 0.36553 0.37237 0.37867 0.39271 0.40897 0.42495 0.42783 0.43407 0.43602 0.43850 0.44366 0.45336 0.45738 0.45769 0.46250 0.46537 0.46774 0.47637 0.48148 0.48954 0.49658 0.50335 0.52776 0.53148 0.92168 1.06704 RFO step: Lambda=-2.59313582D-08. 1 2 3 0.00148313 0.00000172 0.00000000 0.00000041 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.67967 2.71027 2.67660 2.79870 2.66838 2.38334 2.80715 2.79116 1.94716 2.62754 1.92029 1.92003 2.94156 2.93742 2.09496 2.87990 2.09901 2.09111 2.67934 2.68260 2.09000 2.09268 2.08896 2.88564 2.11507 2.09304 2.67224 2.07306 2.66990 2.07311 2.08944 2.09372 2.67389 2.83350 2.66362 2.06927 2.06752 2.78754 2.68810 2.68816 2.64810 2.06989 2.64849 2.06442 2.70135 2.69937 2.07276 2.07140 2.00691 2.03220 1.95080 1.96140 2.10703 2.11136 2.06478 1.91490 1.97984 1.85890 1.92194 1.89240 1.89290 2.01815 1.87671 1.89615 1.91698 1.89722 1.85145 2.12191 2.09367 2.06760 1.94516 1.92937 1.93917 1.88385 1.87889 1.88506 1.96206 1.97352 1.90134 1.84957 1.90918 1.86481 2.09455 2.06035 2.12817 2.11618 2.08180 2.08520 1.89603 1.90274 1.90263 1.93101 1.95356 1.87718 2.11670 2.08049 2.08558 2.09764 2.09515 2.09037 2.07358 2.10147 2.10806 1.83225 1.85762 1.97542 1.83546 1.97340 1.97693 2.12189 1.95969 2.20159 2.07026 2.13902 2.07390 2.10982 2.06644 2.10693 2.10783 2.08255 2.09280 2.10522 2.10326 2.07470 2.09894 2.09638 2.08786 2.10117 2.08753 2.09448 -3.06469 1.11287 -0.93166 0.00448 3.14099 2.82573 -1.29998 0.78099 -1.17054 0.98694 3.06791 2.88446 0.79088 -1.27967 0.60251 -1.49107 2.72157 -3.14054 0.00159 -0.00457 3.13756 -1.33397 0.81465 2.81130 2.75817 -1.37640 0.62025 0.68967 2.83829 -1.44824 2.98097 -1.20712 0.88555 -1.14860 0.94649 3.03916 0.91959 3.01468 -1.17583 0.77842 -2.36441 -1.34883 1.79153 2.91576 -0.22706 -3.13238 -0.00607 0.01043 3.13674 -3.13944 0.00647 0.00096 -3.13631 1.12501 -3.07011 -0.97678 -2.99411 -0.90605 1.18728 -0.98956 1.09851 -3.09135 -0.01682 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0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00007 0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00009 0.00000 -0.00004 -0.00001 -0.00006 0.00002 0.00001 0.00016 -0.00017 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00001 0.00011 -0.00007 -0.00004 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00053 -0.00057 -0.00057 0.00009 0.00012 0.00040 0.00045 0.00042 0.00056 0.00061 0.00059 0.00064 0.00069 0.00070 0.00047 0.00053 0.00053 0.00004 0.00010 -0.00005 0.00001 0.00005 0.00009 0.00007 0.00000 0.00004 0.00002 0.00002 0.00007 0.00005 -0.00005 -0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00102 -0.00077 -0.00113 -0.00088 -0.00100 -0.00075 0.00034 0.00033 0.00009 0.00008 -0.00027 -0.00020 -0.00003 0.00004 -0.00002 0.00003 0.00001 0.00000 0.00004 0.00003 -0.00003 0.00002 0.00000 -0.00006 -0.00024 -0.00006 -0.00023 -0.00007 0.00001 -0.00014 -0.00007 -0.00003 -0.00003 0.00015 0.00015 0.00072 0.00083 0.00068 0.00055 0.00065 0.00050 0.00009 0.00010 0.00002 0.00003 0.00012 0.00014 0.00015 0.00018 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00004 0.00001 0.00003 0.00005 0.00006 -0.00002 0.00000 -0.00007 -0.00009 -0.00001 -0.00003 -0.00003 0.00002 0.00007 0.00000 -0.00005 0.00003 -0.00003 -0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00017 0.00002 0.00004 0.00008 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 0.00010 0.00010 -0.00001 0.00001 -0.00001 0.00003 0.00006 -0.00004 0.00000 -0.00001 -0.00004 0.00014 0.00014 0.00001 -0.00011 -0.00008 -0.00012 0.00007 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0.00006 0.00008 0.00006 0.00004 0.00006 0.00004 -0.00005 -0.00015 -0.00008 -0.00017 -0.00008 0.00001 -0.00018 -0.00009 -0.00003 -0.00008 0.00007 0.00002 0.00131 0.00142 0.00131 0.00122 0.00133 0.00121 0.00010 0.00014 0.00001 0.00005 -0.00002 -0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 -0.00005 0.00001 -0.00004 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00008 0.00008 0.00006 0.00007 0.00002 0.00002 -0.00008 -0.00009 -0.00004 -0.00004 2.67964 2.71029 2.67667 2.79870 2.66833 2.38337 2.80712 2.79110 1.94713 2.62754 1.92029 1.92003 2.94139 2.93745 2.09500 2.87998 2.09905 2.09112 2.67932 2.68260 2.09000 2.09268 2.08895 2.88565 2.11508 2.09304 2.67218 2.07307 2.66991 2.07311 2.08944 2.09371 2.67394 2.83349 2.66362 2.06927 2.06753 2.78755 2.68811 2.68817 2.64809 2.06989 2.64848 2.06442 2.70135 2.69937 2.07276 2.07140 2.00691 2.03226 1.95090 1.96149 2.10703 2.11137 2.06477 1.91493 1.97991 1.85885 1.92195 1.89238 1.89286 2.01829 1.87685 1.89617 1.91687 1.89714 1.85133 2.12198 2.09360 2.06761 1.94512 1.92938 1.93918 1.88388 1.87889 1.88505 1.96205 1.97358 1.90130 1.84948 1.90926 1.86480 2.09455 2.06037 2.12816 2.11618 2.08180 2.08519 1.89614 1.90272 1.90260 1.93097 1.95349 1.87722 2.11673 2.08070 2.08535 2.09763 2.09516 2.09037 2.07356 2.10149 2.10806 1.83231 1.85759 1.97549 1.83540 1.97336 1.97692 2.12189 1.95974 2.20154 2.07024 2.13903 2.07390 2.10983 2.06641 2.10695 2.10782 2.08254 2.09282 2.10522 2.10325 2.07471 2.09893 2.09639 2.08786 2.10118 2.08761 2.09440 -3.06482 1.11274 -0.93181 0.00441 3.14097 2.82643 -1.29921 0.78171 -1.16954 0.98801 3.06893 2.88524 0.79173 -1.27881 0.60298 -1.49053 2.72212 -3.14044 0.00174 -0.00467 3.13751 -1.33394 0.81474 2.81133 2.75810 -1.37640 0.62018 0.68966 2.83834 -1.44825 2.98087 -1.20720 0.88548 -1.14861 0.94650 3.03918 0.91954 3.01465 -1.17586 0.77665 -2.36598 -1.35079 1.78977 2.91405 -0.22858 -3.13211 -0.00577 0.01050 3.13684 -3.13964 0.00638 0.00095 -3.13622 1.12506 -3.07003 -0.97672 -2.99405 -0.90597 1.18735 -0.98952 1.09857 -3.09130 -0.01687 -3.12755 3.14058 0.02990 -0.00642 -3.14074 3.13074 -0.00358 0.01129 3.14023 3.12189 -0.03236 -0.65332 1.42738 -2.77001 2.51862 -1.68386 0.40193 0.00033 -3.12856 3.13468 0.00579 -3.12742 0.00992 0.00887 -3.13698 3.13582 -0.00532 -0.00168 3.14036 -3.13329 0.01281 0.00404 -3.13305 -0.00112 3.14114 3.14001 -0.00091 -0.00358 3.13540 3.13348 -0.01073 -3.13940 0.00152 0.00162 -3.14064 -3.14145 0.00277 0.00072 -3.13825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.007422 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.109511e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 20 21 21 22 22 23 23 24 24 25 26 19 19 19 15 20 20 8 12 30 24 46 47 9 11 27 10 28 29 13 14 31 32 33 15 34 35 16 36 17 37 38 39 18 19 18 40 41 21 22 23 25 42 26 43 25 26 44 45 1.418 1.4342 1.4164 1.481 1.412 1.2612 1.4855 1.477 1.0304 1.3904 1.0162 1.016 1.5566 1.5544 1.1086 1.524 1.1107 1.1066 1.4178 1.4196 1.106 1.1074 1.1054 1.527 1.1192 1.1076 1.4141 1.097 1.4129 1.097 1.1057 1.108 1.415 1.4994 1.4095 1.095 1.0941 1.4751 1.4225 1.4225 1.4013 1.0953 1.4015 1.0924 1.4295 1.4284 1.0969 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 15 8 8 12 24 24 46 6 6 6 9 9 11 8 8 8 10 10 28 9 9 13 8 8 8 31 31 32 6 6 6 15 15 34 10 10 16 10 10 17 4 4 4 12 12 38 13 13 18 14 14 18 16 16 17 1 1 1 2 2 3 4 4 5 20 20 22 21 21 25 21 21 26 7 7 25 22 22 24 23 23 24 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 12 30 30 46 47 47 9 11 27 11 27 27 10 28 29 28 29 29 13 14 14 31 32 33 32 33 33 15 34 35 34 35 35 16 36 36 17 37 37 12 38 39 38 39 39 18 19 19 18 40 40 17 41 41 2 3 16 3 16 16 5 21 21 22 23 23 25 42 42 26 43 43 25 26 26 24 44 44 24 45 45 114.9877 116.4364 111.7725 112.3799 120.7241 120.9722 118.303 109.7155 113.4367 106.5068 110.1193 108.4264 108.4553 115.6317 107.5277 108.6416 109.8348 108.7025 106.0804 121.5767 119.9582 118.465 111.4493 110.5447 111.106 107.9369 107.6525 108.0058 112.4176 113.0745 108.9385 105.9725 109.3879 106.8459 120.0091 118.0495 121.9354 121.2479 119.2784 119.4732 108.6346 109.0192 109.0129 110.6386 111.9305 107.5543 121.2783 119.2032 119.495 120.1859 120.0435 119.7693 118.8076 120.4053 120.783 104.9799 106.4338 113.183 105.1639 113.0678 113.2697 121.5753 112.282 126.142 118.617 122.557 118.8256 120.8838 118.398 120.7182 120.7696 119.3213 119.9085 120.62 120.5082 118.8718 120.2605 120.1138 119.6257 120.3883 119.6065 120.0051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 15 15 12 12 12 30 30 30 8 8 8 30 30 30 46 46 47 47 6 6 6 11 11 11 27 27 27 6 6 6 9 9 9 27 27 27 8 8 28 28 29 29 9 9 14 14 9 9 13 13 6 6 6 34 34 34 35 35 35 10 10 36 36 10 10 37 37 13 13 19 19 13 13 13 18 18 18 14 14 40 40 4 4 5 5 20 20 23 23 20 20 22 22 21 21 42 42 21 21 43 43 7 7 26 26 7 7 25 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 15 15 15 20 20 8 8 8 8 8 8 12 12 12 12 12 12 24 24 24 24 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 12 38 39 5 21 9 11 27 9 11 27 15 34 35 15 34 35 25 26 25 26 10 28 29 10 28 29 10 28 29 31 32 33 31 32 33 31 32 33 13 14 13 14 13 14 16 36 16 36 17 37 17 37 4 38 39 4 38 39 4 38 39 18 19 18 19 18 40 18 40 17 41 17 41 1 2 3 1 2 3 16 41 16 41 22 23 22 23 25 42 25 42 26 43 26 43 24 44 24 44 24 45 24 45 22 44 22 44 23 45 23 -175.594 63.7629 -53.3799 0.2569 179.9653 161.9025 -74.4832 44.7475 -67.0669 56.5474 175.7781 165.2677 45.314 -73.3194 34.5216 -85.4321 155.9344 -179.9394 0.0912 -0.2617 179.7689 -76.4309 46.676 161.0756 158.0314 -78.8617 35.5379 39.5152 162.6222 -82.9782 170.7968 -69.1632 50.738 -65.8099 54.2301 174.1313 52.6885 172.7285 -67.3703 44.5999 -135.4707 -77.2822 102.6472 167.061 -13.0096 -179.4719 -0.3475 0.5976 179.722 -179.8767 0.3709 0.0549 -179.6975 64.4586 -175.9041 -55.9651 -171.55 -51.9126 68.0263 -56.6973 62.94 -177.121 -0.9637 -179.1872 179.9469 1.7233 -0.3632 -179.9521 179.3888 -0.2001 0.6489 179.9262 178.8673 -1.8553 -37.5079 81.7014 -158.7849 144.2363 -96.5543 22.9594 0.0133 -179.2612 179.6033 0.3288 -179.1867 0.5695 0.5058 -179.7381 179.671 -0.3033 -0.0944 179.9314 -179.5249 0.7365 0.2308 -179.5079 -0.0655 179.9735 179.9081 -0.0529 -0.2062 179.6435 179.5309 -0.6194 -179.8779 0.0833 0.092 -179.9468 -179.9869 0.1641 0.0432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.21070959999975 AuxInfo=1/0/N:11,17,14,18,22,23,25,26,12,15,9,13,8,10,21,16,24,20,19,1,2,3,7,6,5,4/E:(5,6)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:47FFFOO1NNCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s8;s6;s10;s10;s4s12;s13;s14;s16s17;s1s2s3s16;s4s5;s20;s21;s21;s7;s22s24;s23s24;s8;s9;s9;s6;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s22;s23;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168896 0.000000 2.174566 2.174557 0.000000 6.169067 4.357163 6.128828 0.000000 7.335635 5.336733 7.241763 2.302029 0.000000 6.328387 4.827348 5.700648 2.826830 4.822394 0.000000 5.071939 4.990145 6.741183 6.268038 6.406435 8.242865 0.000000 6.873124 5.725507 6.221465 4.176700 6.254640 1.465988 9.232828 0.000000 6.152686 5.334718 5.316408 5.062762 7.122798 2.455146 9.322982 1.539559 0.000000 4.791540 4.298432 4.279909 4.911357 7.012290 2.958767 8.161251 2.551897 1.509935 0.000000 8.284668 7.015266 7.414777 5.053336 6.872171 2.428198 10.599853 1.528745 2.551672 3.907431 0.000000 7.343682 5.712576 6.909824 2.391888 4.212512 1.453326 8.415693 2.400408 3.755964 4.283670 2.837932 0.000000 3.679339 2.999079 2.982421 4.543747 6.400051 3.175728 7.296325 3.364546 2.500112 1.385642 4.699445 4.517675 0.000000 4.987922 4.987565 4.968967 5.668320 7.865803 3.970440 8.222283 3.364071 2.499681 1.385613 4.713061 5.098416 2.416044 0.000000 7.252697 5.378053 6.886755 1.421470 2.718880 2.446083 7.682231 3.753733 4.899428 5.175599 4.223366 1.520269 5.024168 6.059951 0.000000 2.392290 2.391868 2.377832 5.019923 6.743072 4.307140 6.357754 4.592666 3.781839 2.399829 6.010059 5.502413 1.394950 2.789745 5.810502 0.000000 4.131125 4.647935 4.631503 6.056727 8.147359 4.922422 7.402192 4.592254 3.781499 2.399813 6.020629 5.988363 2.789880 1.394813 6.726246 2.416081 0.000000 2.736266 3.467629 3.454191 5.763410 7.627308 5.061860 6.418591 5.096635 4.280893 2.770958 6.572737 6.164434 2.415970 2.415933 6.615119 1.394774 1.394981 0.000000 1.366091 1.365917 1.365025 5.280007 6.563898 5.140665 5.680557 5.718708 4.999346 3.767816 7.066948 6.241035 2.500146 4.281007 6.209943 1.491263 3.781681 2.499699 0.000000 6.349550 4.451136 6.425125 1.361777 1.221169 4.098566 5.654664 5.496659 6.285764 6.017270 6.332431 3.658294 5.424068 6.776116 2.361281 5.684993 6.986753 6.481829 5.606609 0.000000 5.504821 3.868574 6.016375 2.343625 2.384422 4.903085 4.169804 6.202857 6.765650 6.164774 7.272218 4.719620 5.430529 6.739747 3.662938 5.316293 6.648101 5.967788 5.046928 1.484860 0.000000 6.031560 4.517795 6.660024 3.619021 2.827811 6.225044 3.705371 7.555650 8.072292 7.420420 8.592856 6.010696 6.570091 7.985692 4.819418 6.307716 7.771324 6.956939 5.774787 2.467643 1.379874 0.000000 4.583809 3.308932 5.408053 2.635520 3.596038 4.650084 3.705056 5.750998 6.148052 5.324088 7.014837 4.711661 4.654209 5.694073 4.054878 4.344863 5.444211 4.781783 4.244910 2.467863 1.379911 2.415926 0.000000 4.836246 4.201864 6.199561 4.895449 5.019039 7.014668 1.410432 8.095503 8.313570 7.283261 9.399606 7.107123 6.428035 7.497759 6.300889 5.694189 6.879100 5.951795 5.107421 4.244233 2.759373 2.416084 2.415924 0.000000 5.730748 4.661247 6.741221 4.732092 4.220689 7.171430 2.429600 8.409787 8.770281 7.913454 9.577217 7.096426 7.007316 8.317639 6.039115 6.468945 7.869516 6.946872 5.797888 3.746743 2.389633 1.394923 2.789562 1.394822 0.000000 4.180257 3.502385 5.507853 4.030110 4.769576 5.856839 2.429260 6.834626 7.039617 5.992320 8.191166 6.035836 5.253532 6.151144 5.448530 4.575967 5.583693 4.767342 4.276441 3.746898 2.389703 2.789698 1.394869 1.394736 2.415762 0.000000 7.071195 6.101385 6.734719 4.335901 6.540157 2.105645 9.118275 1.098082 2.147981 2.784992 2.152752 2.635452 3.784194 3.147323 4.049137 4.813349 4.330506 5.038246 6.053308 5.692023 6.287515 7.666300 5.700248 8.031320 8.446947 6.713663 0.000000 6.253607 5.305280 5.048310 5.341930 7.188136 2.748019 9.683007 2.178769 1.099234 2.139855 2.775465 4.106373 2.635765 3.336344 5.086484 4.000922 4.493425 4.756903 5.000078 6.464911 7.018389 8.260041 6.540271 8.650066 9.006043 7.460376 3.065630 0.000000 6.874400 6.288542 6.074236 6.055792 8.158884 3.402772 10.194456 2.168182 1.098385 2.137579 2.786112 4.558362 3.338579 2.627651 5.832267 4.494134 3.994384 4.754064 5.804226 7.315898 7.782840 9.104358 7.097586 9.239971 9.766507 7.929257 2.479765 1.743738 0.000000 6.373934 4.722879 5.429562 3.138121 4.790052 1.019862 8.541959 2.052847 2.672663 3.284674 2.637548 2.039782 3.236359 4.502490 2.639433 4.448631 5.439515 5.417169 5.091026 4.226377 5.113259 6.344515 5.026457 7.296662 7.342149 6.238621 2.956097 2.536227 3.667447 0.000000 8.773190 7.700275 7.862877 6.077812 7.953914 3.372204 11.395028 2.162209 2.688960 4.136097 1.096587 3.890483 5.116227 4.775655 5.307763 6.422258 6.154295 6.862498 7.582125 7.376013 8.247890 9.583914 7.888613 10.249350 10.512981 8.994622 2.578903 2.926936 2.475740 3.570604 0.000000 8.403199 6.979034 7.295582 5.147008 6.714397 2.618704 10.828723 2.192261 2.939000 4.310122 1.096003 3.075376 4.853442 5.331405 4.204097 6.219744 6.599406 6.977214 7.110392 6.314101 7.348750 8.603592 7.243819 9.590507 9.652711 8.463275 3.074667 2.740909 3.317340 2.394217 1.761465 0.000000 8.989556 7.643024 8.265442 5.057030 6.788130 2.841635 10.839974 2.197017 3.499738 4.727773 1.094397 2.676933 5.520662 5.403509 4.077214 6.764457 6.669103 7.263317 7.810000 6.326252 7.360485 8.672341 7.186909 9.601789 9.715172 8.415936 2.430565 3.836220 3.705462 3.202886 1.747820 1.783334 0.000000 8.324745 6.655598 7.721401 3.308266 4.774601 2.133447 9.464461 2.702666 4.141207 4.968869 2.502177 1.093463 5.308930 5.819157 2.105107 6.410798 6.839252 7.098700 7.165997 4.448778 5.650179 6.881748 5.760324 8.135379 8.039542 7.103365 3.031679 4.375383 4.809646 2.439843 3.555485 2.608277 2.075246 0.000000 7.502667 6.062871 7.352779 2.638222 4.609167 2.092350 8.260003 2.645506 4.041938 4.414892 3.235950 1.096701 4.820743 4.946432 2.140982 5.665715 5.772995 6.094477 6.524140 3.924068 4.803815 6.123197 4.620651 7.004481 7.112429 5.868945 2.403085 4.636618 4.717094 2.943162 4.155185 3.771606 2.899200 1.779230 0.000000 4.043668 2.879204 2.861154 4.319884 5.943845 2.970992 7.540489 3.430014 2.710255 2.155437 4.563601 4.319803 1.086812 3.402180 4.660807 2.152849 3.876677 3.399624 2.703815 5.111680 5.293041 6.380342 4.775068 6.574111 6.953471 5.517653 4.104919 2.451810 3.674522 2.696911 5.086601 4.474476 5.412742 5.021966 4.856628 0.000000 6.043316 6.045661 6.027334 6.250573 8.515377 4.352375 9.073462 3.431439 2.715192 2.158365 4.592253 5.347205 3.403794 1.086121 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4.570048 4.198723 7.340362 9.562001 5.603929 9.791453 4.974198 3.857531 2.468229 6.185183 6.649488 2.828516 1.412852 7.717090 2.431254 0.000000 3.661624 3.351965 2.802189 6.744115 8.967529 5.556854 8.641862 5.257143 4.381742 2.857979 6.662053 6.428543 2.465654 2.446541 7.337863 1.414960 1.409529 0.000000 1.418021 1.434213 1.416397 5.091751 7.196923 5.061507 6.461960 5.415900 5.080970 3.818889 6.969623 5.527391 2.513355 4.301076 6.030985 1.499422 3.804529 2.517842 0.000000 5.041126 5.674855 7.144465 1.412046 1.261210 4.235314 5.716749 5.713129 6.422264 6.593942 6.569339 3.742469 5.685860 7.954484 2.440093 6.408760 8.483808 7.807380 5.958257 0.000000 4.726510 4.954044 6.595318 2.397780 2.441535 5.108020 4.242304 6.533120 6.987107 6.875614 7.586510 4.833504 5.788265 8.130114 3.751526 6.227552 8.444696 7.596277 5.518282 1.475105 0.000000 5.963327 5.941751 7.669412 3.711490 2.909394 6.437848 3.725705 7.881925 8.299060 8.202251 8.867241 6.148366 7.121139 9.428486 4.928498 7.486560 9.702109 8.817582 6.686181 2.491863 1.422484 0.000000 3.571605 3.589972 5.252738 2.778127 3.718089 5.024232 3.725251 6.302352 6.548601 6.144513 7.564190 4.956052 4.915128 7.277287 4.259096 5.103861 7.402815 6.431978 4.238486 2.541239 1.422514 2.449133 0.000000 5.448310 4.789947 6.520983 5.059715 5.151855 7.403857 1.390435 8.677428 8.761980 8.250550 9.926995 7.371258 7.010251 9.233964 6.509360 6.918965 9.158867 8.073105 5.839588 4.326377 2.851871 2.454799 2.455638 0.000000 6.264678 5.881856 7.644671 4.853864 4.309961 7.457969 2.449796 8.844762 9.093931 8.808835 9.942110 7.285057 7.647570 9.921319 6.182672 7.785496 10.021742 9.029869 6.825452 3.788178 2.456317 1.401312 2.827969 1.429491 0.000000 4.041139 3.472905 5.201869 4.179557 4.894494 6.271214 2.447519 7.463444 7.520891 6.921952 8.792927 6.305842 5.638434 7.893120 5.660501 5.518966 7.803715 6.705966 4.439750 3.820303 2.455137 2.825675 1.401521 1.428443 2.460855 0.000000 4.791447 6.038733 6.186125 4.647361 6.709828 2.090806 10.043922 1.108605 2.177832 2.711117 2.176294 2.631373 3.055479 3.759592 4.120589 4.236458 4.780653 4.987139 5.146180 6.037531 6.814167 8.211836 6.474989 8.893003 9.141371 7.610818 0.000000 5.613579 5.693424 6.666423 5.084255 6.828423 2.601489 9.481375 2.167537 1.110746 2.169102 2.922234 4.070362 2.997025 3.158783 4.943396 4.289745 4.408407 4.875267 5.408923 6.152878 6.687979 7.909126 6.344269 8.434956 8.695798 7.292455 3.062498 0.000000 6.175342 6.562220 6.986236 6.244630 8.151256 3.412320 10.880948 2.179149 1.106566 2.151393 2.591740 4.670574 3.449119 2.606793 5.897528 4.596600 4.014500 4.838441 5.934705 7.476161 8.083800 9.388973 7.653526 9.852289 10.190179 8.608024 2.654596 1.771761 0.000000 5.239213 5.844215 6.998731 3.038959 4.567104 1.030394 8.583383 2.098535 2.774103 3.684826 2.761317 2.098145 3.686431 5.051050 2.587443 5.040464 6.111490 6.117777 5.629944 4.087505 4.997491 6.219150 5.080590 7.332128 7.271483 6.319048 2.972896 2.461949 3.654663 0.000000 7.215507 8.183746 8.482774 6.355719 7.998657 3.491116 12.046196 2.212854 2.860838 4.125215 1.105981 4.143483 5.045984 4.817623 5.463861 6.303976 6.132650 6.785508 7.420279 7.612211 8.590691 9.899577 8.476856 10.853249 10.941121 9.665481 2.487636 3.432926 2.485114 3.806113 0.000000 7.239165 7.917866 8.689194 5.597606 6.939898 2.889281 11.231469 2.202437 2.753656 4.258436 1.107399 3.762869 5.045017 5.207777 4.723081 6.435912 6.569444 7.105374 7.446905 6.672052 7.685405 8.883240 7.748510 10.010641 9.959978 8.956348 3.099505 2.709892 2.744975 2.700779 1.789945 0.000000 6.947583 8.111158 8.610528 5.198752 6.573894 2.758705 11.328734 2.208098 3.519722 4.774961 1.105431 2.914278 5.281038 5.824651 4.054137 6.615328 7.063898 7.415478 7.448599 6.366903 7.527500 8.778633 7.657640 10.044709 9.943140 8.963302 2.576931 3.864250 3.670545 3.009116 1.785120 1.790283 0.000000 5.668950 7.123898 7.679610 3.382693 4.780044 2.174884 9.731215 2.746685 4.252673 5.050864 2.912582 1.119247 4.925797 6.341941 2.127227 6.125359 7.318079 7.234790 6.521913 4.550471 5.773292 7.023251 6.015258 8.403890 8.228091 7.381879 2.803026 4.555987 4.890832 2.671831 3.762866 3.530389 2.251290 0.000000 3.955617 5.632592 6.017683 2.656686 4.661125 2.114291 8.512456 2.882014 4.111612 4.351740 3.825992 1.107590 3.800690 5.636116 2.163660 4.766504 6.333782 5.973806 4.935601 4.014231 4.912563 6.278822 4.820514 7.256969 7.314386 6.102131 2.574782 4.552182 4.953214 2.965760 4.569487 4.545434 3.571367 1.788290 0.000000 2.618274 3.276377 4.091125 3.417070 5.665884 2.356059 7.371399 2.825323 2.751609 2.162533 4.358749 3.161925 1.097018 3.424154 3.903236 2.200962 3.925357 3.468185 2.752215 4.614619 4.821313 6.189450 4.087355 6.340028 6.834764 4.999577 2.878256 3.019311 3.795954 2.928633 4.982907 4.761597 4.842490 4.133202 2.957237 0.000000 6.101877 6.091798 6.105611 7.522653 9.630280 5.100497 11.018844 4.065015 2.741322 2.177594 4.844648 6.325255 3.432398 1.097041 7.534632 3.898806 2.173674 3.436062 5.398106 8.736988 9.009204 10.303077 8.236897 10.212110 10.846202 8.895187 4.113409 3.318943 2.342091 5.468285 4.585859 5.084922 5.863800 6.751720 6.292779 4.327115 0.000000 5.584195 6.979353 7.837601 2.117361 2.724615 3.450183 8.239523 4.667861 5.926908 6.430904 5.134573 2.178193 5.830209 7.819278 1.105682 6.806499 8.573646 8.137437 6.694447 2.736935 4.091267 5.137892 4.736446 6.867255 6.431871 6.114491 4.777235 5.979045 6.798523 3.633562 6.093752 5.501285 4.549996 2.409207 2.529262 4.787338 8.442318 0.000000 5.946159 6.858584 8.080086 2.118982 2.579553 2.760466 8.211051 4.081699 5.131537 5.873838 4.418429 2.196151 5.488658 7.287313 1.107951 6.650552 8.198101 7.931498 6.768966 2.661184 4.043651 5.054968 4.742240 6.835303 6.363875 6.116469 4.599777 4.891912 5.993311 2.433773 5.501001 4.444938 4.028131 2.538437 3.101921 4.468084 7.806536 1.785792 0.000000 5.763613 5.413387 4.845359 8.435322 10.652802 6.637411 10.636245 5.901966 4.726780 3.456665 6.999933 7.694544 3.923506 2.178147 8.796425 3.426518 1.095012 2.172211 4.687142 9.572372 9.501523 10.736884 8.426374 10.084922 11.001668 8.747903 5.687214 5.266303 4.689433 7.127927 6.821176 7.364135 7.914635 8.315366 7.371149 5.020291 2.500852 9.647907 9.264439 0.000000 3.983790 3.479156 2.461711 7.487909 9.679686 6.558800 8.679258 6.316801 5.475794 3.952008 7.733369 7.343519 3.455055 3.442717 8.188953 2.183153 2.182270 1.094086 2.731195 8.477185 8.119158 9.272396 6.855084 8.264638 9.341993 6.934525 5.987322 5.950149 5.910976 7.130318 7.839167 8.196420 8.460267 8.175336 6.805585 4.373195 4.344631 8.940117 8.832698 2.513182 0.000000 6.865981 6.964625 8.676177 4.057105 2.574577 6.801799 4.620880 8.279556 8.808981 8.875275 9.111314 6.406256 7.879487 10.157366 5.033803 8.369104 10.536228 9.721588 7.650193 2.670570 2.169163 1.095337 3.434565 3.453311 2.175213 3.920815 8.662738 8.376671 9.874510 6.496550 10.178905 9.071708 8.925575 7.160685 6.653873 6.894059 10.979760 5.117486 5.000859 11.588153 10.234387 0.000000 2.610035 2.972293 4.471937 2.417850 4.027053 4.215700 4.608562 5.395713 5.639708 5.165443 6.737437 4.217223 3.899846 6.303164 3.822297 4.125706 6.443952 5.495274 3.350473 2.766664 2.176925 3.438236 1.092443 3.445466 3.920377 2.164380 5.486528 5.558733 6.737840 4.430458 7.591542 7.012754 6.880012 5.312910 3.972444 3.067503 7.276930 4.396180 4.445637 7.486172 5.982199 4.333104 0.000000 7.336093 6.878372 8.642654 5.832666 4.973904 8.469021 2.690910 9.873580 10.122333 9.867110 10.923369 8.273443 8.723917 10.971734 7.094852 8.849893 11.065117 10.070545 7.872996 4.661277 3.449513 2.170043 3.924823 2.190138 1.096855 3.455776 10.199630 9.677612 11.212358 8.227675 11.941363 10.895983 10.899466 9.178783 8.339851 7.915951 11.885509 7.282464 7.197931 12.030896 10.353184 2.511152 5.017228 0.000000 3.624278 2.704217 4.359630 4.812141 5.850921 6.536218 2.693973 7.576934 7.482096 6.678921 8.999264 6.689519 5.355299 7.495482 6.267994 4.976916 7.226006 6.040116 3.778174 4.702818 3.444566 3.921798 2.164195 2.192712 3.457826 1.096140 7.644412 7.330618 8.533716 6.680535 9.788415 9.213978 9.262586 7.791741 6.373388 4.905488 8.533538 6.774640 6.800315 8.105193 6.134108 5.016891 2.487798 4.367257 0.000000 6.024606 4.868384 6.368079 6.824267 7.216927 8.836810 1.016172 9.947522 9.798913 9.014888 11.320707 8.954216 7.743072 9.750603 8.304288 7.284843 9.384434 8.185603 6.068539 6.303044 4.840221 4.549953 4.051797 2.099916 3.373878 2.658862 10.082631 9.522795 10.842039 8.846615 12.154091 11.438306 11.565097 10.036651 8.707556 7.325127 10.765248 8.715279 8.706197 10.166126 8.111567 5.513600 4.763789 3.704184 2.471739 0.000000 7.251039 6.301073 7.925962 7.138215 6.952396 9.472645 1.016038 10.724940 10.707228 10.118870 11.980912 9.471091 8.885064 10.989492 8.568999 8.631151 10.777826 9.642519 7.477563 6.293898 4.844875 4.057839 4.552691 2.102306 2.665699 3.373325 10.951402 10.328997 11.778904 9.355965 12.902898 12.017474 12.124679 10.497607 9.350482 8.313857 11.970274 8.880359 8.836154 11.617649 9.675465 4.784819 5.505257 2.473270 3.707385 1.744705 0.000000 0.2259457 0.1329839 0.0902266 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= 295 295 295 295 295 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 101185 LenC2= 16215 LenP2D= 49125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.75D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 289 290 290 290 290 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1294.03040508139 -1294.09199263382 -0.061587552430 -1294.41664955698 -0.324656923164 -1294.28378990393 0.132859653052 -1294.51951289657 -0.235722992635 -1294.52926435566 -0.009751459094 -1294.52996875496 -0.000704399305 -1294.53025226698 -0.000283512014 -1294.53026056021 -0.000008293231 -1294.53029760939 -0.000037049182 -1294.53029771567 -0.000000106277 -1294.53029843099 -0.000000715317 -1294.53029891044 -0.000000479459 -1294.53029894442 -0.000000033971 -1294.53029894786 -0.000000003442 -1294.53029894805 -0.000000000194 -1294.53029894811 -0.000000000063 -1294.53029894813 -0.000000000018 -1294.53029895 18 1.290261805150e+03 -7.845701344854e+03 2.854945119325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896777. IVT= 296484 IEndB= 296484 NGot= 4160749568 MDV= 3113761704 LenX= 3113761704 LenY= 3113670059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40345373e+00 -2.93452582e-01 1.41635279e+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 46 47 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019838793 -0.034634480 0.019429443 -0.025129943 0.036770163 -0.006837530 0.021118211 -0.011646303 -0.042324033 0.008093896 -0.012840468 0.011590478 -0.010614374 0.048921758 -0.031502253 -0.006301407 -0.007454869 0.012417572 0.007731153 0.012636321 -0.003838419 0.003131971 -0.000976894 -0.012157930 0.005807776 -0.003309809 -0.001199444 0.020067776 0.026138156 -0.010323642 0.024320860 -0.002294484 0.007623097 -0.021856212 -0.000157595 -0.002431818 -0.010116063 -0.003288874 -0.011144529 0.000799670 -0.007947831 0.013684858 0.017694755 0.016696498 -0.000159649 -0.006045599 -0.003973944 -0.000320713 0.000977171 -0.004617049 0.009642802 -0.006139530 -0.011079342 0.008440068 0.016586421 0.006708209 0.019839446 -0.020726838 -0.047789582 0.020838131 0.031287225 0.036077618 -0.010180467 -0.027079310 -0.008013335 -0.004085792 0.003859231 -0.030447409 0.019109544 -0.022077553 -0.034260127 0.012201276 -0.011785432 0.013894342 -0.011508835 0.017959415 -0.000745636 0.006845315 -0.003988561 -0.000790355 0.005971662 -0.000896660 0.003667467 -0.006856356 0.004919191 0.001598914 0.003834976 -0.000182641 -0.002686819 -0.010976102 0.008533961 -0.000043521 0.000687617 -0.002075208 0.000553997 -0.006457116 -0.002392920 0.004916316 0.001600014 0.006493502 0.012970915 0.000109150 0.001394163 -0.000778252 0.006142322 0.000053387 0.003321827 -0.003758146 0.005756148 0.002945624 0.002699618 -0.002594598 0.007883084 -0.000918425 -0.000851974 0.002971379 -0.007652739 0.000181683 -0.003808171 0.005017964 -0.004283272 -0.003934076 -0.001091298 0.002000629 0.006384704 -0.003027178 0.004687761 0.005906965 -0.002733181 -0.006250984 -0.001935368 -0.000964268 0.001296410 -0.005639167 0.003330732 -0.000200006 -0.003647159 0.001467188 -0.003324482 -0.002223340 -0.000073407 0.048921758 0.013827110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1294.56883244417 -1294.56892176715 -0.000089322987 -1294.56898391434 -0.000062147188 -1294.56898292193 0.000000992408 -1294.56898464670 -0.000001724762 -1294.56898466746 -0.000000020766 -1294.56898477431 -0.000000106846 -1294.56898478160 -0.000000007293 -1294.56898478199 -0.000000000390 -1294.56898478200 -0.000000000010 -1294.56898478201 -0.000000000013 -1294.56898478 11 1.288352553841e+03 -7.681370894495e+03 2.774005798884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896777. IVT= 296484 IEndB= 296484 NGot= 4160749568 MDV= 3113761704 LenX= 3113761704 LenY= 3113670059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 46 H 1S 2S 47 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|46 H 1S|2S|47 H 1S|2S 1.13103 0.86124 1.02936 0.91849 1.37556 1.19690 1.33636 0.47080 0.38312 0.46602 1.13104 0.86125 1.02911 0.91884 1.26052 1.38825 1.25593 0.41397 0.49855 0.42175 1.13102 0.86124 1.03000 0.91200 1.41663 1.22932 1.26539 0.49620 0.40243 0.42420 1.13240 0.85927 0.94896 0.90602 1.01841 1.15173 1.24433 0.21116 0.36742 0.44447 1.13252 0.85918 0.97248 0.85923 1.25654 1.06992 1.05252 0.44433 0.24255 0.38930 1.15934 0.83103 0.82959 0.76476 0.96759 1.15571 0.92726 0.17743 0.39171 0.11956 1.15903 0.83140 0.81240 0.75652 0.99846 0.97264 1.18290 0.24526 0.21431 0.51151 1.17440 0.81416 0.73265 0.54679 0.78376 0.86374 0.92431 -0.00502 0.03745 0.16087 1.17426 0.81408 0.72134 0.68993 0.92022 0.86197 0.89377 0.23949 0.08469 0.17849 1.17443 0.81395 0.75875 0.39711 0.89885 0.89494 0.77857 -0.24374 -0.11126 0.12522 1.17426 0.81428 0.72450 0.69652 0.89948 0.89251 0.91095 0.20833 0.18768 0.21635 1.17430 0.81423 0.73086 0.62442 0.87460 0.88784 0.87736 0.08269 0.14465 0.14407 1.17436 0.81383 0.75065 0.62536 0.92351 0.92406 0.76969 0.19886 0.13068 0.17584 1.17442 0.81402 0.75449 0.56374 0.91757 0.90206 0.78482 0.20883 0.09791 0.23363 1.17441 0.81415 0.74514 0.61963 0.81597 0.80224 0.96842 0.05535 0.08992 0.20440 1.17428 0.81401 0.75360 0.39628 0.85407 0.93508 0.84453 -0.09722 -0.16426 0.17953 1.17440 0.81413 0.75540 0.51960 0.90695 0.91627 0.78560 0.05528 0.09137 0.18336 1.17438 0.81405 0.75242 0.57202 0.89841 0.92065 0.79417 0.07512 0.16368 0.21404 1.17491 0.81362 0.81388 0.39129 0.88035 0.67996 0.71419 0.10537 0.09631 0.08814 1.17462 0.81384 0.80337 0.23712 0.80504 0.90104 0.74243 0.09150 0.07562 0.17025 1.17427 0.81395 0.74640 0.46622 0.89468 0.89252 0.84719 -0.09483 -0.14446 0.18075 1.17441 0.81401 0.75565 0.55422 0.89442 0.94728 0.75900 0.07772 0.15382 0.20943 1.17441 0.81390 0.75599 0.57450 0.93757 0.90511 0.75811 0.17187 0.01737 0.20896 1.17447 0.81408 0.77269 0.31170 0.88628 0.87120 0.78797 -0.11700 -0.12344 0.12458 1.17431 0.81415 0.74357 0.53883 0.91561 0.89333 0.82805 0.19286 0.05476 0.25318 1.17431 0.81410 0.74449 0.54396 0.88149 0.93533 0.81977 0.05400 0.20268 0.23792 0.51714 0.26716 0.50895 0.27095 0.51388 0.27916 0.50360 0.24404 0.50985 0.26962 0.51000 0.27883 0.51114 0.26659 0.51187 0.31160 0.51245 0.25557 0.50058 0.16658 0.51600 0.24657 0.51196 0.25590 0.51051 0.27079 0.51537 0.25048 0.51237 0.22481 0.51146 0.22587 0.51177 0.21208 0.51493 0.26611 0.51284 0.25035 0.49429 0.19283 0.49512 0.19661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.168886 -0.179208 -0.168433 -0.284172 -0.278568 -0.323979 -0.684425 -0.033113 -0.578243 0.513181 -0.724867 -0.355019 -0.486845 -0.451474 -0.289615 0.310090 -0.202365 -0.378942 0.241980 0.185184 0.223318 -0.339970 -0.317802 0.497466 -0.408663 -0.408045 0.215695 0.220096 0.206964 0.252357 0.220534 0.211174 0.222268 0.176531 0.231984 0.332833 0.237432 0.232137 0.218694 0.234152 0.262823 0.262661 0.276156 0.218962 0.236804 0.312882 0.308275 0.00000 1.10658645e+00 -8.00282482e-01 -5.44638883e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8127 -2.0341 -1.3843 3.7370 -109.2834 -148.8037 -156.9784 20.0031 3.5562 4.5789 29.0717 -10.4485 -18.6232 20.0031 3.5562 4.5789 -165.5377 -118.1196 -139.5022 37.5562 -125.1546 -94.5351 -6.5737 6.5632 -26.0153 -12.6453 -7537.7986 -5021.4043 -946.5467 634.5844 -73.4483 508.2572 446.6810 -389.9650 415.8408 -2165.9608 -1775.7712 -1005.1814 147.0934 -93.2888 118.0539 0 -1294.5689848 5.114E-9 1.369E-5 21.6141338,-7.7682175,-13.8459162,14.8718164,2.6439113,3.4043096 C01 [X(C19H21F3N2O2)] 1.1065864 -0.8002825 -0.5446389 @ -0.000003486 0.000008369 0.000021328 0.000005939 -0.000001588 -0.000000945 -0.000007144 -0.000010992 0.000022605 -0.000030833 0.000013766 -0.000005970 -0.000014645 0.000019266 -0.000006212 -0.000005126 0.000021838 0.000004401 -0.000000248 -0.000000663 -0.000002296 0.000006494 -0.000028306 -0.000032896 -0.000011564 0.000060609 0.000043163 -0.000011061 -0.000027537 -0.000013816 0.000004587 0.000004691 -0.000001031 0.000005967 -0.000011484 -0.000007808 0.000011069 -0.000022173 0.000007334 -0.000003802 0.000007934 0.000000248 0.000004008 0.000001868 -0.000014378 -0.000021884 0.000071550 -0.000033766 0.000001720 -0.000000426 0.000004365 -0.000000733 -0.000025094 0.000016909 0.000014198 -0.000012505 -0.000018962 0.000039274 -0.000030827 0.000004396 -0.000006595 0.000005631 -0.000000036 -0.000002217 -0.000001449 -0.000003492 -0.000004109 -0.000004332 0.000003098 -0.000000345 -0.000004445 -0.000002894 -0.000003194 0.000003685 -0.000002117 0.000022043 0.000009257 0.000005529 -0.000001770 -0.000004367 0.000006899 0.000004947 -0.000012664 -0.000010057 0.000005801 -0.000003618 -0.000004249 -0.000000334 -0.000011381 0.000005615 -0.000000027 -0.000003266 0.000002303 -0.000000605 -0.000000238 -0.000000153 -0.000000776 -0.000000965 -0.000003709 -0.000003801 0.000007568 -0.000002681 0.000010008 -0.000000208 0.000000887 0.000000095 0.000000070 0.000001455 0.000001911 -0.000001107 0.000003003 0.000000722 -0.000003368 0.000003284 0.000003292 -0.000006442 0.000000220 -0.000001448 -0.000000736 0.000001821 0.000000285 0.000000665 0.000004861 0.000002641 0.000000534 -0.000000361 0.000005925 0.000000706 -0.000001339 -0.000000678 -0.000001137 0.000001108 -0.000014448 -0.000005489 -0.000000330 -0.000000161 -0.000000215 0.000003923 0.000000111 -0.000000983 0.000000744 345.21070959999975 AuxInfo=1/0/N:11,17,14,18,22,23,25,26,12,15,9,13,8,10,21,16,24,20,19,1,2,3,7,6,5,4/E:(5,6)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:47FFFOO1NNCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s8;s6;s10;s10;s4s12;s13;s14;s16s17;s1s2s3s16;s4s5;s20;s21;s21;s7;s22s24;s23s24;s8;s9;s9;s6;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s22;s23;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000052711 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H21F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.21070959999975 0 1 AuxInfo=1/0/N:11,17,14,18,22,23,25,26,12,15,9,13,8,10,21,16,24,20,19,1,2,3,7,6,5,4/E:(5,6)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:47FFFOO1NNCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s8;s6;s10;s10;s4s12;s13;s14;s16s17;s1s2s3s16;s4s5;s20;s21;s21;s7;s22s24;s23s24;s8;s9;s9;s6;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s22;s23;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22987.inp" -scrdir="/scratch/" chk=000052711-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 000052711 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 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000045 0.075984 0.025200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.876668e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2324.4435881859 302 708 302 96 96 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.21070959999975 AuxInfo=1/0/N:11,17,14,18,22,23,25,26,12,15,9,13,8,10,21,16,24,20,19,1,2,3,7,6,5,4/E:(5,6)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:47FFFOO1NNCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s8;s6;s10;s10;s4s12;s13;s14;s16s17;s1s2s3s16;s4s5;s20;s21;s21;s7;s22s24;s23s24;s8;s9;s9;s6;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s22;s23;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262547 0.000000 2.270109 2.264046 0.000000 4.146321 5.093494 6.330643 0.000000 6.253581 6.925603 8.390196 2.334423 0.000000 4.580144 5.502372 6.366802 2.958544 4.849864 0.000000 6.256868 5.295458 6.922707 6.416621 6.517554 8.643061 0.000000 5.154186 6.081927 6.600436 4.403410 6.316784 1.485479 9.852607 0.000000 5.237603 5.640149 6.241545 5.197861 7.155423 2.487928 9.811613 1.556607 0.000000 4.249151 4.491269 4.866845 5.373024 7.530881 3.213071 9.169381 2.607283 1.523980 0.000000 6.670165 7.613215 8.138246 5.358007 6.922220 2.541585 11.153615 1.554418 2.550260 3.911954 0.000000 4.682134 6.046454 6.736410 2.443444 4.214357 1.477016 8.678926 2.518304 3.834046 4.411763 3.224709 0.000000 2.866940 3.219378 3.710502 4.512479 6.750812 3.120623 7.914582 3.107558 2.568216 1.417847 4.628406 4.064033 0.000000 5.035239 5.025873 5.040117 6.753155 8.924656 4.603192 10.023496 3.793343 2.549187 1.419570 4.881571 5.774263 2.438051 0.000000 5.076335 6.255848 7.273590 1.481010 2.711323 2.496714 7.877947 3.846548 4.979596 5.508717 4.445698 1.527014 4.955569 6.918841 0.000000 2.435796 2.447539 2.435669 5.351850 7.576941 4.461607 7.627224 4.464196 3.861246 2.452640 5.979609 5.227986 1.414088 2.801810 6.018382 0.000000 4.808057 4.570048 4.198722 7.340362 9.562000 5.603928 9.791452 4.974198 3.857532 2.468229 6.185183 6.649488 2.828516 1.412853 7.717091 2.431254 0.000000 3.661624 3.351966 2.802189 6.744115 8.967529 5.556853 8.641862 5.257143 4.381743 2.857979 6.662053 6.428544 2.465654 2.446541 7.337864 1.414961 1.409529 0.000000 1.418021 1.434213 1.416397 5.091751 7.196923 5.061506 6.461960 5.415899 5.080970 3.818889 6.969622 5.527391 2.513354 4.301075 6.030985 1.499423 3.804528 2.517843 0.000000 5.041126 5.674855 7.144465 1.412046 1.261210 4.235315 5.716749 5.713130 6.422264 6.593942 6.569339 3.742469 5.685861 7.954484 2.440093 6.408761 8.483808 7.807381 5.958257 0.000000 4.726511 4.954045 6.595318 2.397780 2.441535 5.108020 4.242305 6.533120 6.987107 6.875615 7.586510 4.833504 5.788265 8.130114 3.751526 6.227552 8.444696 7.596277 5.518282 1.475105 0.000000 5.963327 5.941751 7.669412 3.711490 2.909395 6.437848 3.725705 7.881925 8.299059 8.202252 8.867242 6.148366 7.121140 9.428485 4.928498 7.486561 9.702108 8.817582 6.686181 2.491863 1.422484 0.000000 3.571604 3.589971 5.252737 2.778127 3.718089 5.024231 3.725252 6.302351 6.548601 6.144513 7.564190 4.956051 4.915127 7.277286 4.259096 5.103861 7.402814 6.431978 4.238485 2.541239 1.422515 2.449133 0.000000 5.448310 4.789947 6.520982 5.059714 5.151854 7.403856 1.390436 8.677427 8.761979 8.250549 9.926995 7.371257 7.010251 9.233964 6.509359 6.918966 9.158866 8.073105 5.839588 4.326376 2.851871 2.454798 2.455638 0.000000 6.264678 5.881856 7.644670 4.853863 4.309962 7.457969 2.449796 8.844762 9.093931 8.808835 9.942111 7.285057 7.647571 9.921318 6.182672 7.785497 10.021742 9.029869 6.825452 3.788178 2.456317 1.401312 2.827970 1.429490 0.000000 4.041140 3.472905 5.201869 4.179557 4.894494 6.271214 2.447519 7.463443 7.520891 6.921952 8.792927 6.305841 5.638434 7.893120 5.660500 5.518966 7.803715 6.705966 4.439750 3.820303 2.455137 2.825675 1.401521 1.428443 2.460855 0.000000 4.791448 6.038733 6.186125 4.647362 6.709828 2.090806 10.043923 1.108605 2.177832 2.711117 2.176293 2.631373 3.055479 3.759592 4.120590 4.236458 4.780653 4.987139 5.146180 6.037532 6.814168 8.211837 6.474989 8.893003 9.141372 7.610818 0.000000 5.613579 5.693424 6.666422 5.084255 6.828423 2.601489 9.481374 2.167536 1.110745 2.169102 2.922235 4.070362 2.997025 3.158782 4.943396 4.289744 4.408407 4.875267 5.408922 6.152878 6.687979 7.909126 6.344268 8.434956 8.695798 7.292455 3.062498 0.000000 6.175342 6.562220 6.986237 6.244631 8.151256 3.412320 10.880949 2.179149 1.106566 2.151394 2.591739 4.670574 3.449120 2.606794 5.897529 4.596601 4.014501 4.838442 5.934706 7.476162 8.083800 9.388974 7.653526 9.852289 10.190180 8.608025 2.654596 1.771761 0.000000 5.239213 5.844215 6.998730 3.038959 4.567103 1.030395 8.583383 2.098535 2.774103 3.684827 2.761318 2.098144 3.686432 5.051050 2.587443 5.040464 6.111490 6.117778 5.629944 4.087505 4.997491 6.219150 5.080589 7.332127 7.271483 6.319048 2.972896 2.461950 3.654664 0.000000 7.215506 8.183746 8.482774 6.355719 7.998657 3.491115 12.046196 2.212855 2.860838 4.125216 1.105980 4.143483 5.045984 4.817623 5.463862 6.303976 6.132650 6.785508 7.420279 7.612212 8.590690 9.899577 8.476855 10.853248 10.941121 9.665480 2.487636 3.432926 2.485114 3.806113 0.000000 7.239166 7.917866 8.689194 5.597607 6.939898 2.889281 11.231469 2.202438 2.753656 4.258437 1.107399 3.762870 5.045018 5.207777 4.723081 6.435912 6.569444 7.105375 7.446905 6.672052 7.685405 8.883240 7.748510 10.010641 9.959978 8.956348 3.099505 2.709892 2.744975 2.700779 1.789945 0.000000 6.947583 8.111158 8.610529 5.198753 6.573895 2.758706 11.328734 2.208099 3.519722 4.774962 1.105431 2.914279 5.281038 5.824651 4.054138 6.615328 7.063898 7.415478 7.448599 6.366903 7.527500 8.778634 7.657640 10.044709 9.943141 8.963303 2.576931 3.864250 3.670545 3.009116 1.785120 1.790284 0.000000 5.668949 7.123898 7.679609 3.382693 4.780044 2.174884 9.731215 2.746685 4.252673 5.050864 2.912582 1.119247 4.925797 6.341941 2.127227 6.125358 7.318078 7.234790 6.521913 4.550472 5.773293 7.023252 6.015257 8.403890 8.228092 7.381879 2.803026 4.555986 4.890832 2.671830 3.762865 3.530389 2.251291 0.000000 3.955617 5.632592 6.017683 2.656686 4.661125 2.114290 8.512456 2.882013 4.111612 4.351740 3.825992 1.107590 3.800690 5.636116 2.163660 4.766504 6.333782 5.973806 4.935601 4.014231 4.912563 6.278822 4.820514 7.256968 7.314387 6.102131 2.574782 4.552182 4.953214 2.965759 4.569486 4.545434 3.571368 1.788289 0.000000 2.618273 3.276377 4.091125 3.417070 5.665884 2.356059 7.371399 2.825323 2.751610 2.162533 4.358750 3.161925 1.097018 3.424154 3.903237 2.200962 3.925356 3.468185 2.752214 4.614619 4.821313 6.189450 4.087354 6.340027 6.834763 4.999576 2.878257 3.019311 3.795955 2.928634 4.982907 4.761598 4.842491 4.133202 2.957238 0.000000 6.101877 6.091798 6.105611 7.522653 9.630280 5.100497 11.018844 4.065015 2.741323 2.177594 4.844648 6.325255 3.432399 1.097042 7.534632 3.898806 2.173674 3.436062 5.398106 8.736988 9.009205 10.303077 8.236897 10.212110 10.846202 8.895187 4.113409 3.318943 2.342091 5.468285 4.585859 5.084923 5.863800 6.751720 6.292779 4.327115 0.000000 5.584196 6.979354 7.837602 2.117362 2.724614 3.450183 8.239524 4.667862 5.926908 6.430904 5.134573 2.178193 5.830210 7.819278 1.105683 6.806499 8.573647 8.137438 6.694447 2.736936 4.091268 5.137893 4.736446 6.867255 6.431872 6.114491 4.777236 5.979046 6.798523 3.633561 6.093752 5.501285 4.549996 2.409208 2.529262 4.787339 8.442318 0.000000 5.946159 6.858584 8.080086 2.118982 2.579553 2.760466 8.211051 4.081698 5.131537 5.873837 4.418428 2.196150 5.488658 7.287312 1.107950 6.650551 8.198101 7.931498 6.768965 2.661184 4.043651 5.054968 4.742240 6.835302 6.363875 6.116469 4.599777 4.891912 5.993310 2.433772 5.501000 4.444938 4.028131 2.538437 3.101921 4.468084 7.806536 1.785793 0.000000 5.763613 5.413387 4.845359 8.435323 10.652802 6.637411 10.636245 5.901966 4.726781 3.456665 6.999933 7.694545 3.923506 2.178148 8.796426 3.426519 1.095012 2.172211 4.687142 9.572372 9.501523 10.736884 8.426374 10.084923 11.001668 8.747904 5.687215 5.266303 4.689434 7.127928 6.821176 7.364135 7.914636 8.315366 7.371149 5.020292 2.500852 9.647908 9.264439 0.000000 3.983789 3.479156 2.461711 7.487909 9.679685 6.558800 8.679258 6.316800 5.475794 3.952007 7.733368 7.343519 3.455054 3.442717 8.188954 2.183153 2.182270 1.094086 2.731194 8.477185 8.119158 9.272395 6.855083 8.264638 9.341992 6.934525 5.987322 5.950148 5.910977 7.130318 7.839166 8.196420 8.460268 8.175335 6.805585 4.373195 4.344631 8.940117 8.832697 2.513183 0.000000 6.865981 6.964624 8.676176 4.057105 2.574577 6.801799 4.620880 8.279556 8.808981 8.875275 9.111314 6.406255 7.879487 10.157365 5.033802 8.369103 10.536227 9.721588 7.650192 2.670570 2.169162 1.095337 3.434565 3.453311 2.175213 3.920814 8.662738 8.376671 9.874510 6.496550 10.178905 9.071707 8.925575 7.160685 6.653872 6.894058 10.979759 5.117486 5.000859 11.588153 10.234386 0.000000 2.610035 2.972293 4.471937 2.417849 4.027053 4.215700 4.608562 5.395713 5.639708 5.165443 6.737437 4.217223 3.899847 6.303164 3.822297 4.125707 6.443952 5.495275 3.350473 2.766663 2.176925 3.438236 1.092442 3.445465 3.920376 2.164380 5.486529 5.558733 6.737841 4.430458 7.591542 7.012754 6.880012 5.312910 3.972444 3.067503 7.276931 4.396181 4.445637 7.486173 5.982199 4.333103 0.000000 7.336094 6.878373 8.642654 5.832665 4.973904 8.469021 2.690911 9.873580 10.122333 9.867110 10.923369 8.273442 8.723918 10.971734 7.094852 8.849893 11.065117 10.070546 7.872997 4.661277 3.449513 2.170043 3.924823 2.190138 1.096855 3.455776 10.199630 9.677612 11.212358 8.227675 11.941363 10.895982 10.899467 9.178783 8.339851 7.915950 11.885510 7.282464 7.197931 12.030897 10.353183 2.511151 5.017227 0.000000 3.624279 2.704218 4.359630 4.812141 5.850921 6.536217 2.693972 7.576934 7.482096 6.678921 8.999264 6.689519 5.355299 7.495482 6.267994 4.976917 7.226006 6.040117 3.778174 4.702818 3.444566 3.921798 2.164195 2.192711 3.457826 1.096140 7.644413 7.330618 8.533716 6.680535 9.788415 9.213978 9.262587 7.791741 6.373388 4.905488 8.533539 6.774640 6.800315 8.105193 6.134108 5.016890 2.487798 4.367256 0.000000 6.024606 4.868384 6.368078 6.824267 7.216928 8.836810 1.016172 9.947522 9.798913 9.014888 11.320707 8.954216 7.743072 9.750603 8.304288 7.284843 9.384434 8.185602 6.068539 6.303043 4.840222 4.549953 4.051798 2.099917 3.373878 2.658862 10.082631 9.522795 10.842039 8.846615 12.154091 11.438306 11.565097 10.036651 8.707556 7.325127 10.765248 8.715279 8.706197 10.166126 8.111566 5.513600 4.763788 3.704185 2.471738 0.000000 7.251040 6.301073 7.925962 7.138215 6.952396 9.472645 1.016038 10.724940 10.707228 10.118870 11.980912 9.471091 8.885064 10.989491 8.568999 8.631152 10.777826 9.642520 7.477563 6.293898 4.844875 4.057839 4.552692 2.102307 2.665699 3.373325 10.951403 10.328997 11.778904 9.355965 12.902898 12.017474 12.124680 10.497607 9.350482 8.313856 11.970274 8.880360 8.836154 11.617650 9.675465 4.784819 5.505256 2.473271 3.707384 1.744705 0.000000 C19H21F3N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.21070959999975 AuxInfo=1/0/N:11,17,14,18,22,23,25,26,12,15,9,13,8,10,21,16,24,20,19,1,2,3,7,6,5,4/E:(5,6)(7,8)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,14.3,15.3,16.3,17.3,18.3,25.1/rA:47FFFOO1NNCCC3CCC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s8;s6;s10;s10;s4s12;s13;s14;s16s17;s1s2s3s16;s4s5;s20;s21;s21;s7;s22s24;s23s24;s8;s9;s9;s6;s11;s11;s11;s12;s12;s13;s14;s15;s15;s17;s18;s22;s23;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2259457 0.1329839 0.0902266 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= 101185 LenC2= 16215 LenP2D= 49125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 5.75D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 290 290 290 290 290 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1294.09100640507 -1294.25088323425 -0.159876829176 -1294.40018475573 -0.149301521483 -1290.86274591696 3.537438838768 -1293.98240299504 -3.119657078079 -1294.53335230663 -0.550949311593 -1294.56055472104 -0.027202414408 -1294.56700099700 -0.006446275961 -1294.56879473900 -0.001793741996 -1294.56885699850 -0.000062259504 -1294.56886148096 -0.000004482454 -1294.56894516561 -0.000083684651 -1294.56895310220 -0.000007936598 -1294.56894925236 0.000003849844 -1294.56895381483 -0.000004562467 -1294.56895402007 -0.000000205238 -1294.56895402333 -0.000000003264 -1294.56895402343 -0.000000000096 -1294.56895402342 0.000000000010 -1294.56895402344 -0.000000000022 -1294.56895402 20 1.288352723502e+03 -7.681371120075e+03 2.774005854365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523320 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= 690000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 6.57D+02 1.48D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 2.47D+02 3.73D+00. 141 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 9.39D-01 8.36D-02. 141 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 4.21D-04 2.66D-03. 95 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 6.57D-08 2.01D-05. 11 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 8.56D-12 2.16D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 2.69D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 673 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.893 28.904 291.783 1.737 6.425 136.703 473.650 46.382 578.770 8.730 6.833 237.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7214.500S 2017-05-18T08:40:03.000+02:00 -24.30066 -24.29849 -24.29303 -18.78643 -18.73682 -14.01505 -13.98573 -10.14592 -10.00663 -9.95534 -9.95092 -9.94019 -9.94001 -9.92966 -9.92826 -9.92537 -9.92166 -9.92039 -9.91506 -9.90943 -9.90185 -9.90155 -9.89907 -9.89865 -9.89510 -9.89255 -1.18082 -1.10789 -1.09909 -0.98540 -0.90734 -0.84643 -0.83224 -0.80063 -0.76193 -0.73623 -0.71505 -0.69600 -0.67750 -0.67113 -0.65484 -0.63482 -0.62541 -0.58518 -0.56529 -0.55675 -0.55469 -0.54649 -0.53481 -0.50833 -0.50596 -0.50409 -0.49390 -0.47693 -0.47339 -0.45374 -0.45073 -0.44343 -0.42684 -0.42226 -0.40712 -0.40276 -0.39303 -0.38935 -0.38601 -0.38467 -0.38258 -0.38053 -0.37087 -0.36781 -0.36450 -0.35924 -0.35594 -0.35345 -0.35204 -0.34953 -0.34349 -0.34026 -0.33761 -0.33508 -0.32761 -0.32476 -0.32153 -0.31254 -0.30332 -0.30213 -0.29751 -0.28301 -0.26645 -0.24507 -0.23985 -0.23373 -0.22040 -0.20931 -0.17720 -0.17360 -0.07015 -0.05915 -0.05117 -0.02918 0.02906 0.03671 0.04239 0.04688 0.05570 0.05952 0.07042 0.08276 0.08760 0.09167 0.10302 0.10443 0.10685 0.10854 0.11815 0.12232 0.12429 0.12581 0.13187 0.13874 0.14287 0.14795 0.15402 0.15954 0.16759 0.16970 0.17215 0.17377 0.17951 0.18289 0.18873 0.19278 0.19920 0.20766 0.21146 0.22022 0.22497 0.22907 0.23931 0.24083 0.24446 0.25125 0.25695 0.26264 0.26919 0.28013 0.28318 0.28703 0.28927 0.29213 0.29682 0.29906 0.30690 0.31446 0.31728 0.32367 0.32782 0.32888 0.34018 0.34162 0.34845 0.35376 0.35688 0.36319 0.36556 0.36734 0.37344 0.37703 0.38474 0.38985 0.39070 0.39585 0.39941 0.40280 0.40470 0.41171 0.41652 0.41900 0.42484 0.43193 0.43751 0.43976 0.44317 0.44968 0.45868 0.45898 0.47215 0.47925 0.49021 0.49550 0.50530 0.51824 0.52162 0.53004 0.53764 0.53935 0.55781 0.58249 0.59252 0.60990 0.62392 0.63510 0.63646 0.64755 0.65490 0.66176 0.67045 0.68009 0.69763 0.72298 0.72521 0.72702 0.74581 0.75903 0.77465 0.78232 0.78885 0.79455 0.81584 0.82234 0.82930 0.85597 0.86814 0.87299 0.89090 0.89981 0.90243 0.92391 0.93441 0.94086 0.94555 0.95629 0.95753 0.97467 0.98573 0.99625 0.99927 1.01201 1.01773 1.02814 1.03704 1.05075 1.05809 1.07299 1.07613 1.08660 1.09578 1.10001 1.11027 1.12007 1.12420 1.13536 1.14934 1.15751 1.18096 1.19309 1.20080 1.21372 1.22600 1.25698 1.26950 1.30732 1.31776 1.33087 1.37837 1.40209 1.41292 1.42377 1.46198 1.49655 1.57056 1.69486 1.79438 1.81003 1.88861 2.19088 22.25673 22.28242 22.42002 22.49895 22.50107 22.53575 22.55768 22.56424 22.58345 22.61629 22.62025 22.63491 22.64775 22.68276 22.68749 22.70615 22.73022 22.78006 22.79747 31.48674 31.51362 41.53691 41.57854 52.91454 52.95161 53.06752 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.168903 -0.179173 -0.168415 -0.284126 -0.278552 -0.324013 -0.684461 -0.032996 -0.578280 0.513215 -0.724797 -0.355068 -0.486952 -0.451546 -0.289535 0.310072 -0.202339 -0.378715 0.241862 0.185135 0.223040 -0.339963 -0.317701 0.497566 -0.408524 -0.408086 0.215675 0.220087 0.206971 0.252361 0.220519 0.211146 0.222249 0.176520 0.231996 0.332855 0.237469 0.232098 0.218688 0.234149 0.262761 0.262678 0.276115 0.218938 0.236803 0.312886 0.308289 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 F F O O N N C C C C C C C C C C C C C C C C C C C -0.168903 -0.179173 -0.168415 -0.284126 -0.278552 -0.071652 -0.063286 0.182679 -0.151223 0.513215 -0.070882 0.053448 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3329 16.9650 24.5563 26.6899 35.4857 41.4650 63.9556 70.0912 89.6820 93.2161 124.1794 132.2193 135.5278 173.9328 189.1151 222.2933 233.7316 235.2235 241.3583 286.1195 293.7607 301.2454 307.5730 324.3299 332.0802 365.9563 367.8554 408.9527 410.4761 414.6323 421.2625 428.6815 442.6298 466.7393 495.2226 510.5305 511.0151 520.4523 566.8065 599.2376 608.4032 610.2394 624.4341 633.7207 678.5428 697.6395 708.5024 755.4569 774.2168 797.4780 820.2569 827.8043 837.5452 846.2721 846.3207 855.7555 881.8422 901.1830 930.1617 957.1163 959.8109 978.1601 982.9167 984.8809 988.1884 993.6220 995.0765 1008.4674 1011.3536 1019.4981 1043.3469 1053.4094 1059.4677 1068.6881 1104.5423 1114.2742 1132.3778 1134.2004 1152.7710 1181.3182 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