Gaussian 09 GINC-KIMIK2075 CBGUSER 000256581 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.1460999999997 0 1 AuxInfo=1/0/N:22,23,24,15,18,16,19,17,20,8,9,12,10,13,11,14,21,7,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:46BrNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s7;s4;s5;s6;s4;s5;s6;s9;s10;s11;s12;s13;s14;s1s8;s15s18;s16s19;s17s20;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21824.inp" -scrdir="/scratch/" chk=000256581.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256581 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 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 21 3 7 25 4 5 6 9 12 10 13 11 14 8 26 27 21 28 29 15 30 16 31 17 32 18 33 19 34 20 35 22 36 23 37 24 38 22 39 23 40 24 41 42 43 44 45 46 1.9752 1.5073 1.4957 1.0289 1.5384 1.5335 1.5364 1.4042 1.4023 1.4021 1.405 1.4045 1.4021 1.5397 1.1127 1.1137 1.5193 1.1102 1.1099 1.3967 1.0901 1.3983 1.0915 1.3967 1.091 1.3983 1.0917 1.3964 1.09 1.3983 1.0911 1.3986 1.0886 1.3972 1.0886 1.3985 1.089 1.3973 1.0888 1.3987 1.0886 1.3973 1.089 1.1025 1.1058 1.0879 1.0878 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 2 2 4 4 5 3 3 9 3 3 10 3 3 11 2 2 2 8 8 26 7 7 7 21 21 28 4 4 15 5 5 16 6 6 17 4 4 18 5 5 19 6 6 20 9 9 22 10 10 23 11 11 24 12 12 22 13 13 23 14 14 24 1 1 1 8 8 42 15 15 18 16 16 19 17 17 20 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 7 25 25 4 5 6 5 6 6 9 12 12 10 13 13 11 14 14 8 26 27 26 27 27 21 28 29 28 29 29 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 22 36 36 23 37 37 24 38 38 22 39 39 23 40 40 24 41 41 8 42 43 42 43 43 18 44 44 19 45 45 20 46 46 114.6971 108.9796 109.2893 108.2296 110.9233 107.6435 103.9795 112.235 113.7322 120.0578 120.6837 119.168 120.9885 119.8275 119.0381 119.5447 121.3342 118.9174 109.3336 108.8779 112.982 110.3103 109.0105 106.2851 111.1984 108.8456 110.2639 110.6206 110.3344 105.4137 120.3624 120.2479 119.389 120.3899 119.9878 119.6158 120.537 120.1411 119.3209 120.3062 120.2637 119.4242 120.4223 120.1641 119.4112 120.4843 120.3558 119.1597 120.2264 119.7952 119.978 120.2797 119.7324 119.986 120.1915 119.8212 119.9872 120.281 119.7035 120.0141 120.2282 119.8034 119.9672 120.2562 119.7341 120.0096 110.6455 106.5679 106.7806 112.3493 111.7158 108.4941 119.6297 120.157 120.2117 119.6001 120.2366 120.1607 119.5905 120.1759 120.2333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 7 7 7 25 25 25 3 3 3 25 25 25 2 2 5 5 6 6 2 2 4 4 6 6 2 2 4 4 5 5 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 3 3 14 14 3 3 11 11 2 2 2 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 4 4 30 30 5 5 31 31 6 6 32 32 4 4 33 33 5 5 34 34 6 6 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 21 21 21 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 4 5 6 4 5 6 8 26 27 8 26 27 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 15 30 15 30 18 33 18 33 16 31 16 31 19 34 19 34 17 32 17 32 20 35 20 35 21 28 29 21 28 29 21 28 29 1 42 43 1 42 43 1 42 43 22 36 22 36 23 37 23 37 24 38 24 38 22 39 22 39 23 40 23 40 24 41 24 41 18 44 18 44 19 45 19 45 20 46 20 46 15 44 15 44 16 45 16 45 17 46 17 46 177.1736 -69.3596 55.6521 54.3081 167.7748 -67.2135 174.369 53.7896 -64.0456 -62.9323 176.4884 58.6531 -155.3995 28.0891 86.6015 -89.9099 -36.7542 146.7344 -21.4899 162.9439 94.6339 -80.9324 -142.9934 41.4404 79.7794 -94.9787 -39.2108 146.0312 -156.9091 28.3328 -178.2474 1.4761 -1.6832 178.0403 178.3961 -0.7183 1.854 -177.2604 -177.8843 1.187 -2.2836 176.7876 177.8452 -1.5869 2.1924 -177.2396 -176.5608 3.806 -1.6756 178.6912 176.5037 -3.346 1.7136 -178.1361 -63.4266 174.4658 59.291 56.2745 -65.833 178.9921 172.6194 50.5119 -64.663 -178.7604 -59.7887 62.4137 -57.6883 61.2835 -176.5142 58.5626 177.5343 -60.2633 0.4585 -179.7974 -179.2674 0.4767 0.8862 -179.6132 -178.1885 1.3121 0.629 -179.4517 -179.7349 0.1845 -0.8036 179.6149 178.3182 -1.2633 -0.7002 179.6898 178.7361 -0.8739 -0.7076 179.4245 179.1439 -0.724 0.6114 -179.8458 -179.1322 0.4106 0.6338 -179.9503 -178.8656 0.5504 0.4024 -179.8066 -179.5168 0.2742 -0.4398 -179.9824 179.1404 -0.4022 -0.7253 179.8583 178.884 -0.5324 -0.3639 179.8452 179.5036 -0.2873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17578 NPrTT= 88545 LenC2= 16003 LenP2D= 50714. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 6.43D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00240 0.00421 0.00486 0.00802 0.00963 0.01295 0.01401 0.01673 0.01832 0.02019 0.02047 0.02070 0.02080 0.02083 0.02085 0.02104 0.02105 0.02107 0.02111 0.02113 0.02115 0.02117 0.02118 0.02118 0.02118 0.02120 0.02122 0.02122 0.02124 0.02144 0.02193 0.02235 0.02489 0.02769 0.03633 0.04222 0.04415 0.04964 0.05471 0.05675 0.06083 0.07943 0.08225 0.08898 0.10019 0.12036 0.12118 0.12599 0.13454 0.15841 0.15980 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16020 0.16027 0.16037 0.16060 0.16119 0.17784 0.19176 0.21353 0.21896 0.21995 0.21999 0.22001 0.22011 0.22019 0.22062 0.22234 0.22530 0.23543 0.23681 0.24656 0.25715 0.27328 0.28335 0.29246 0.29734 0.30421 0.31820 0.32211 0.32346 0.32511 0.32581 0.32622 0.33026 0.33385 0.33529 0.34113 0.34658 0.34756 0.34778 0.34893 0.34926 0.34944 0.34962 0.34973 0.34976 0.35020 0.35032 0.35058 0.35077 0.35225 0.36162 0.41546 0.41594 0.41687 0.41803 0.42164 0.42712 0.43047 0.44016 0.45274 0.45430 0.45489 0.45571 0.45658 0.45836 0.45950 0.46016 0.46099 0.46141 0.48911 RFO step: Lambda=-4.95522448D-07. 1 2 3 0.00190988 0.00000128 0.00000000 0.00000069 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.85153 2.84319 2.80226 1.94964 2.94182 2.93877 2.94291 2.68186 2.67706 2.67779 2.68000 2.68592 2.68353 2.92622 2.08985 2.10432 2.89117 2.08926 2.09296 2.66483 2.07025 2.66756 2.06891 2.66676 2.07090 2.67239 2.06777 2.66859 2.06974 2.67054 2.06985 2.67382 2.07099 2.67168 2.07132 2.67312 2.07116 2.66874 2.07125 2.67160 2.07113 2.66957 2.07117 2.08088 2.07691 2.07066 2.07068 2.07058 2.05611 1.90408 1.92555 1.88447 1.91595 1.88862 1.83523 1.95428 1.98289 2.09930 2.11461 2.06700 2.09204 2.11969 2.06629 2.09710 2.11741 2.05645 1.92818 1.88852 1.97209 1.92008 1.89125 1.86249 1.94998 1.89833 1.91642 1.91730 1.91515 1.86463 2.11012 2.09006 2.08300 2.11138 2.06657 2.10510 2.11532 2.08683 2.08099 2.10778 2.08030 2.09496 2.10808 2.09404 2.08105 2.11431 2.08919 2.07967 2.09956 2.08787 2.09576 2.09847 2.08997 2.09470 2.09992 2.08838 2.09488 2.10077 2.08756 2.09484 2.10086 2.08742 2.09489 2.10059 2.08660 2.09598 1.93726 1.82447 1.83262 1.96577 1.96291 1.93131 2.08098 2.10072 2.10147 2.08100 2.10158 2.10057 2.07945 2.10141 2.10232 3.11882 -1.17263 1.00025 0.90684 2.89858 -1.21173 3.05436 0.95144 -1.10684 -1.02727 -3.13018 1.09473 -2.85590 0.35927 1.38261 -1.68541 -0.77860 2.43658 -0.49784 2.75451 1.52527 -1.50556 -2.61501 0.63734 1.45487 -1.51569 -0.61999 2.69264 -2.69594 0.61670 -3.08502 0.05879 -0.01502 3.12878 3.08954 -0.03416 0.02020 -3.10350 -3.05911 0.06518 -0.02491 3.09938 3.05486 -0.08398 0.02244 -3.11640 -3.00182 0.14918 -0.02539 3.12561 3.00139 -0.14655 0.02699 -3.12095 -1.12173 3.04206 1.00734 0.96220 -1.15719 3.09128 2.99234 0.87295 -1.16177 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0.00106 0.00019 0.00096 0.00009 0.00109 0.00022 -0.00024 -0.00020 0.00030 0.00034 0.00035 0.00035 -0.00016 -0.00016 -0.00002 0.00052 -0.00004 0.00050 -0.00025 -0.00043 -0.00018 -0.00036 -0.00019 -0.00002 0.00066 0.00083 0.00031 -0.00014 -0.00058 -0.00103 0.00049 0.00058 0.00031 0.00008 0.00017 -0.00010 0.00045 0.00055 0.00027 0.00063 0.00087 0.00037 0.00061 0.00085 0.00035 0.00063 0.00087 0.00038 -0.00010 -0.00020 -0.00014 -0.00024 0.00032 0.00014 -0.00023 -0.00041 -0.00013 -0.00026 -0.00031 -0.00043 -0.00018 0.00009 -0.00018 0.00010 0.00011 0.00010 0.00029 0.00028 -0.00002 0.00015 0.00043 0.00060 -0.00024 -0.00014 -0.00015 -0.00005 -0.00039 -0.00020 -0.00020 -0.00002 -0.00048 -0.00003 -0.00035 0.00009 0.00038 0.00028 0.00010 0.00000 0.00017 -0.00001 0.00019 0.00000 0.00055 0.00011 0.00039 -0.00006 -0.00021 0.00057 0.00024 0.00012 0.00013 -0.00007 0.00007 0.00003 -0.00013 0.00002 -0.00010 -0.00009 0.00015 -0.00013 -0.00008 -0.00004 0.00011 -0.00002 0.00001 -0.00016 -0.00002 -0.00016 0.00005 -0.00004 -0.00003 -0.00002 0.00000 -0.00006 -0.00003 -0.00018 -0.00005 -0.00002 0.00000 -0.00003 -0.00001 -0.00014 -0.00001 -0.00016 -0.00001 -0.00012 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00063 -0.00010 0.00011 -0.00022 -0.00018 0.00042 -0.00003 -0.00033 0.00030 -0.00024 0.00029 -0.00001 -0.00030 0.00035 -0.00006 0.00017 0.00011 -0.00014 -0.00010 -0.00025 0.00008 -0.00011 0.00007 0.00032 -0.00003 0.00004 0.00010 -0.00010 -0.00020 0.00021 0.00002 -0.00007 0.00006 0.00003 -0.00008 0.00006 0.00008 -0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00006 0.00007 -0.00010 0.00003 -0.00002 0.00006 -0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00005 0.00002 -0.00008 0.00006 0.00001 -0.00007 0.00006 0.00000 0.00002 -0.00001 0.00010 0.00017 0.00016 -0.00022 -0.00014 -0.00002 0.00002 -0.00006 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00094 0.00069 0.00122 0.00036 0.00011 0.00064 -0.00069 -0.00034 -0.00062 -0.00020 0.00015 -0.00013 -0.00145 -0.00220 -0.00111 -0.00187 -0.00127 -0.00202 0.00010 0.00010 -0.00027 -0.00026 -0.00052 -0.00051 0.00066 -0.00035 0.00086 -0.00015 0.00093 -0.00008 -0.00029 -0.00020 0.00045 0.00055 0.00041 0.00039 -0.00032 -0.00034 -0.00004 0.00045 -0.00002 0.00047 -0.00019 -0.00041 -0.00017 -0.00039 -0.00025 -0.00005 0.00074 0.00095 0.00035 -0.00011 -0.00066 -0.00112 0.00055 0.00067 0.00034 0.00011 0.00023 -0.00010 0.00047 0.00059 0.00026 0.00053 0.00067 0.00035 0.00049 0.00063 0.00031 0.00056 0.00071 0.00038 -0.00015 -0.00022 -0.00025 -0.00032 0.00030 0.00014 -0.00021 -0.00036 -0.00016 -0.00026 -0.00037 -0.00046 -0.00012 0.00011 -0.00010 0.00014 0.00009 0.00009 0.00030 0.00030 0.00002 0.00018 0.00047 0.00063 -0.00029 -0.00014 -0.00022 -0.00007 -0.00038 -0.00021 -0.00022 -0.00005 -0.00050 -0.00004 -0.00040 0.00006 0.00042 0.00027 0.00019 0.00004 0.00018 0.00002 0.00018 0.00002 0.00057 0.00011 0.00041 -0.00005 3.85132 2.84376 2.80250 1.94976 2.94195 2.93870 2.94299 2.68189 2.67693 2.67781 2.67990 2.68583 2.68368 2.92609 2.08977 2.10428 2.89127 2.08924 2.09296 2.66466 2.07023 2.66740 2.06896 2.66672 2.07087 2.67237 2.06777 2.66853 2.06971 2.67036 2.06981 2.67381 2.07099 2.67165 2.07131 2.67298 2.07116 2.66858 2.07123 2.67148 2.07112 2.66956 2.07116 2.08087 2.07689 2.07064 2.07066 2.07056 2.05673 1.90398 1.92566 1.88424 1.91577 1.88904 1.83520 1.95395 1.98320 2.09906 2.11491 2.06699 2.09174 2.12004 2.06624 2.09728 2.11752 2.05631 1.92808 1.88827 1.97217 1.91997 1.89132 1.86281 1.94996 1.89837 1.91652 1.91719 1.91495 1.86484 2.11014 2.08999 2.08306 2.11141 2.06649 2.10516 2.11540 2.08678 2.08096 2.10776 2.08031 2.09497 2.10811 2.09407 2.08100 2.11438 2.08908 2.07971 2.09954 2.08793 2.09572 2.09848 2.08992 2.09474 2.09993 2.08832 2.09493 2.10079 2.08748 2.09490 2.10087 2.08735 2.09496 2.10059 2.08662 2.09597 1.93737 1.82464 1.83278 1.96555 1.96277 1.93129 2.08100 2.10067 2.10151 2.08099 2.10159 2.10058 2.07945 2.10142 2.10231 3.11976 -1.17194 1.00147 0.90720 2.89868 -1.21109 3.05367 0.95110 -1.10746 -1.02747 -3.13004 1.09460 -2.85735 0.35707 1.38149 -1.68727 -0.77987 2.43455 -0.49775 2.75461 1.52500 -1.50583 -2.61553 0.63682 1.45552 -1.51603 -0.61913 2.69250 -2.69501 0.61662 -3.08531 0.05859 -0.01457 3.12933 3.08995 -0.03377 0.01988 -3.10384 -3.05915 0.06563 -0.02493 3.09985 3.05466 -0.08439 0.02227 -3.11678 -3.00207 0.14914 -0.02466 3.12655 3.00174 -0.14666 0.02633 -3.12207 -1.12118 3.04273 1.00769 0.96231 -1.15696 3.09118 2.99281 0.87354 -1.16151 3.11651 -1.12758 1.06896 -1.05833 0.98076 -3.10588 0.98674 3.02583 -1.06081 0.00090 3.14149 3.14019 -0.00240 0.01081 -3.14112 -3.11361 0.01765 0.00776 -3.13223 3.13977 -0.00023 -0.01161 3.13793 3.11197 -0.02168 -0.00551 3.14072 3.13356 -0.00340 -0.01115 3.13516 3.13721 0.00034 0.00772 -3.14015 -3.13287 0.00245 0.00646 3.13888 -3.12476 0.00765 0.00815 -3.13725 -3.13504 0.00273 -0.00242 -3.13774 3.13120 -0.00412 -0.00908 -3.14150 3.12787 -0.00456 -0.00649 3.13892 3.13036 -0.00741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000032 0.009416 0.001910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.896295e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 21 3 7 25 4 5 6 9 12 10 13 11 14 8 26 27 21 28 29 15 30 16 31 17 32 18 33 19 34 20 35 22 36 23 37 24 38 22 39 23 40 24 41 42 43 44 45 46 2.0381 1.5046 1.4829 1.0317 1.5567 1.5551 1.5573 1.4192 1.4166 1.417 1.4182 1.4213 1.4201 1.5485 1.1059 1.1136 1.5299 1.1056 1.1075 1.4102 1.0955 1.4116 1.0948 1.4112 1.0959 1.4142 1.0942 1.4122 1.0953 1.4132 1.0953 1.4149 1.0959 1.4138 1.0961 1.4146 1.096 1.4122 1.0961 1.4137 1.096 1.4127 1.096 1.1012 1.0991 1.0957 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 7 2 2 2 4 4 5 3 3 9 3 3 10 3 3 11 2 2 2 8 8 26 7 7 7 21 21 28 4 4 15 5 5 16 6 6 17 4 4 18 5 5 19 6 6 20 9 9 22 10 10 23 11 11 24 12 12 22 13 13 23 14 14 24 1 1 1 8 8 42 15 15 18 16 16 19 17 17 20 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 7 25 25 4 5 6 5 6 6 9 12 12 10 13 13 11 14 14 8 26 27 26 27 27 21 28 29 28 29 29 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 22 36 36 23 37 37 24 38 38 22 39 39 23 40 40 24 41 41 8 42 43 42 43 43 18 44 44 19 45 45 20 46 46 117.8062 109.0957 110.3258 107.9719 109.7761 108.2098 105.1507 111.9718 113.6115 120.2812 121.1583 118.4302 119.8651 121.4494 118.3899 120.1551 121.3186 117.8257 110.4765 108.2045 112.9924 110.0126 108.3606 106.713 111.7258 108.7661 109.8029 109.8531 109.7302 106.8356 120.901 119.7517 119.3472 120.9733 118.4056 120.6136 121.1989 119.5668 119.2322 120.7671 119.1925 120.0325 120.7842 119.9799 119.2357 121.1409 119.7015 119.1566 120.2959 119.6261 120.078 120.2334 119.7463 120.0177 120.3168 119.6552 120.028 120.365 119.6081 120.0254 120.3706 119.6003 120.0286 120.3552 119.5535 120.0908 110.997 104.5346 105.0014 112.6303 112.4667 110.656 119.2313 120.3625 120.4051 119.2326 120.4116 120.3537 119.1436 120.4018 120.4542 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 7 7 7 25 25 25 3 3 3 25 25 25 2 2 5 5 6 6 2 2 4 4 6 6 2 2 4 4 5 5 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 3 3 14 14 3 3 11 11 2 2 2 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 4 4 30 30 5 5 31 31 6 6 32 32 4 4 33 33 5 5 34 34 6 6 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 3 3 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 21 21 21 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 4 5 6 4 5 6 8 26 27 8 26 27 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 15 30 15 30 18 33 18 33 16 31 16 31 19 34 19 34 17 32 17 32 20 35 20 35 21 28 29 21 28 29 21 28 29 1 42 43 1 42 43 1 42 43 22 36 22 36 23 37 23 37 24 38 24 38 22 39 22 39 23 40 23 40 24 41 24 41 18 44 18 44 19 45 19 45 20 46 20 46 15 44 15 44 16 45 16 45 17 46 17 178.6955 -67.1865 57.3101 51.9582 166.0761 -69.4272 175.0017 54.5134 -63.4172 -58.858 -179.3462 62.7232 -163.6312 20.5846 79.2176 -96.5666 -44.6103 139.6055 -28.5244 157.8216 87.3916 -86.2624 -149.8293 36.5167 83.3578 -86.8424 -35.5227 154.2772 -154.4657 35.3341 -176.7587 3.3683 -0.8608 179.2661 177.0175 -1.9572 1.1573 -177.8174 -175.2743 3.7345 -1.4274 177.5813 175.0304 -4.8116 1.2857 -178.5564 -171.9916 8.5476 -1.455 179.0842 171.9672 -8.3966 1.5467 -178.8172 -64.2706 174.2971 57.7164 55.1302 -66.3021 177.1172 171.4484 50.0162 -66.5646 178.5326 -64.6443 61.2269 -60.666 56.1571 -177.9718 56.5038 173.3269 -60.8019 0.0601 180.0068 179.9337 -0.1196 0.6021 -179.9814 -178.3848 1.0317 0.4539 -179.4489 179.9165 0.0137 -0.6582 179.7836 178.308 -1.2503 -0.3207 179.9446 179.5226 -0.2122 -0.6398 179.6212 179.7222 -0.0168 0.4587 -179.9094 -179.4877 0.1441 0.3919 179.8566 -179.023 0.4417 0.4959 -179.749 -179.6016 0.1535 -0.163 -179.7947 179.3934 -0.2383 -0.5306 -179.9956 179.203 -0.2619 -0.4045 179.8406 179.3331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.1460999999997 AuxInfo=1/0/N:22,23,24,15,18,16,19,17,20,8,9,12,10,13,11,14,21,7,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:46BrNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s7;s4;s5;s6;s4;s5;s6;s9;s10;s11;s12;s13;s14;s1s8;s15s18;s16s19;s17s20;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.802868 0.000000 6.233858 1.507337 0.000000 6.968122 2.467737 1.538442 0.000000 6.548038 2.504925 1.533502 2.420389 0.000000 7.075460 2.456953 1.536445 2.552717 2.570761 0.000000 4.297620 1.495719 2.528486 3.844338 3.115774 2.914556 0.000000 2.885494 2.476432 3.858880 4.935081 4.431478 4.357956 1.539700 0.000000 8.360753 3.748690 2.549987 1.404154 3.209452 2.949598 5.013567 6.217154 0.000000 5.814792 2.842968 2.555705 3.296180 1.402115 3.792328 3.259391 4.220295 4.300505 0.000000 7.678830 3.185483 2.541928 2.954163 3.836682 1.404488 3.767609 4.990177 3.037133 5.042137 0.000000 6.520770 2.808281 2.556391 1.402321 3.248255 3.792757 4.291498 5.015039 2.420227 3.612459 4.087785 0.000000 7.895311 3.798116 2.543427 3.149851 1.405010 3.003350 4.288995 5.700987 3.363661 2.419174 4.225402 4.182070 0.000000 7.513921 3.347846 2.562670 3.794839 2.959008 1.402141 3.220509 4.711001 4.087806 4.102744 2.417247 5.046650 3.024947 0.000000 9.215693 4.864432 3.838196 2.430030 4.410611 4.312551 6.237239 7.311403 1.396699 5.325422 4.182268 2.793889 4.511183 5.468974 0.000000 6.626301 4.230225 3.841401 4.471279 2.429940 4.937439 4.466085 5.339578 5.273712 1.398253 6.248030 4.755793 2.791954 5.003597 6.196384 0.000000 8.627799 4.408464 3.832916 4.319133 4.981581 2.432464 4.677017 5.846781 4.187835 6.223107 1.396727 5.469564 5.157170 2.792495 5.233710 7.354337 0.000000 7.588977 4.184262 3.843210 2.429123 4.440884 4.927162 5.674556 6.322777 2.792608 4.790305 4.995790 1.398277 5.151715 6.218078 2.416828 5.765630 6.303958 0.000000 8.508671 4.921715 3.832300 4.363018 2.431283 4.360787 5.263807 6.571373 4.541295 2.793174 5.609387 5.199460 1.396449 4.166888 5.511081 2.416455 6.477508 6.066905 0.000000 8.482727 4.528064 3.847339 4.932734 4.342830 2.431125 4.249828 5.611586 5.002267 5.490938 2.790970 6.219416 4.230692 1.398271 6.309304 6.332576 2.416288 7.311041 5.278739 0.000000 1.975243 2.981304 4.332055 5.190850 4.580864 5.241517 2.524026 1.519303 6.572797 3.929302 6.004701 4.946785 5.925662 5.682284 7.535214 4.878522 7.038392 6.171287 6.591668 6.766783 0.000000 8.878515 5.042901 4.348539 2.810561 4.922442 5.140594 6.518295 7.359897 2.423572 5.537556 5.037495 2.424483 5.295175 6.398598 1.398618 6.419392 6.205311 1.397325 6.209608 7.353360 7.367417 0.000000 7.950182 5.099350 4.344852 4.913766 2.812123 5.170746 5.338927 6.419398 5.381074 2.424346 6.489672 5.448479 2.423468 5.032205 6.285020 1.397211 7.466985 6.345843 1.398722 6.243228 6.149522 6.727944 0.000000 9.003047 4.967473 4.348383 5.148274 5.189702 2.813689 4.885876 6.128709 5.046683 6.415071 2.423109 6.400403 5.162354 2.424182 6.211435 7.394619 1.398544 7.351899 6.339485 1.397332 7.382568 7.273370 7.364339 0.000000 4.930575 1.028902 2.083150 2.611574 3.381231 2.704117 2.076671 2.696392 3.803607 3.817649 2.953118 2.799720 4.590920 3.786619 4.788972 5.214090 4.147577 4.038490 5.802533 4.777636 3.360162 4.886699 6.064942 4.931432 0.000000 4.599766 2.133601 2.730981 4.156986 2.729243 3.202735 1.112703 2.190461 5.274348 2.661861 4.337103 4.681052 3.791281 3.171775 6.543220 3.659882 5.217602 6.077097 4.547350 4.299416 2.753387 6.887642 4.493940 5.207970 2.985543 0.000000 5.056325 2.185930 2.872810 4.241315 3.633664 2.636771 1.113701 2.174430 5.211225 4.080773 3.312903 4.913947 4.579858 2.707868 6.495368 5.244265 3.943191 6.259993 5.640839 3.451420 3.476363 6.946455 5.924494 4.008866 2.472507 1.781414 0.000000 3.039406 3.431700 4.683287 5.895607 5.142694 4.956045 2.169667 1.110174 7.122085 4.918672 5.602382 6.083986 6.303362 5.035709 8.282075 5.897707 6.265457 7.410088 7.092736 5.765581 2.174580 8.410852 6.916334 6.345545 3.673902 2.552290 2.432710 0.000000 3.043114 2.725477 4.174197 5.040652 5.047189 4.568788 2.187791 1.109939 6.286324 4.990483 4.893271 5.017538 6.332305 5.116883 7.283806 6.212693 5.704179 6.223140 7.332579 5.898074 2.170770 7.258843 7.283684 6.167936 2.507378 3.111848 2.546456 1.766201 0.000000 8.897248 4.129088 2.751752 2.168415 3.297791 2.635013 5.173174 6.524046 1.090080 4.583019 2.725898 3.412223 3.095671 3.531064 2.152522 5.467891 3.639578 3.882536 4.298388 4.275601 7.042456 3.406608 5.357841 4.323294 4.256561 5.349610 5.183439 7.317672 6.654321 0.000000 4.807647 2.467675 2.762115 3.443463 2.165011 4.115260 2.891280 3.510713 4.671250 1.091536 5.237395 3.421277 3.411293 4.589636 5.625079 2.157556 6.473643 4.643306 3.884273 5.963084 2.974687 5.619844 3.409729 6.785791 3.380273 2.487463 3.898571 4.300350 4.248796 5.118515 0.000000 7.626869 3.222696 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6.647700 7.584959 3.433963 7.918011 6.546948 8.611458 2.180343 4.848590 6.331832 4.974906 7.154097 6.381133 4.476119 7.423610 2.488643 6.399630 5.507699 5.006987 5.976076 9.418417 0.000000 7.427388 4.817281 4.764977 3.448784 5.398462 5.910033 6.240422 6.615050 3.912025 5.426785 5.925014 2.175504 6.317355 7.249486 3.435068 6.371372 7.239422 1.096056 7.144283 8.361404 6.295862 2.178262 7.178828 8.365995 4.532036 6.693818 6.927660 7.720132 6.395329 5.007511 5.002157 5.093582 2.503429 6.630471 7.558572 4.345404 6.705915 7.515854 0.000000 9.699933 5.919047 4.765685 5.279400 3.448715 5.070102 6.231900 7.598618 5.131104 3.910962 6.236756 6.303915 2.173559 4.812496 6.052611 3.435138 7.009874 7.080410 1.095994 5.776811 7.707131 6.977830 2.179606 6.814391 6.781679 5.509800 6.494165 8.054709 8.343983 4.623394 5.005317 6.744717 6.708275 2.488449 4.176415 6.290008 4.345224 7.970331 7.975074 0.000000 9.029147 5.308532 4.766598 5.993307 5.064603 3.453992 4.831291 6.112362 6.180272 6.169625 3.910886 7.239149 4.830167 2.174002 7.517326 6.916864 3.434672 8.412148 5.753327 1.096017 7.317991 8.541288 6.738898 2.179329 5.664688 4.777163 3.971930 6.087164 6.463807 5.470071 6.660902 5.006704 7.428207 4.269174 2.487424 7.890885 7.856412 4.345391 9.363024 5.952983 0.000000 2.548147 3.505252 4.655136 5.597247 4.539225 5.642322 2.869667 2.202212 6.948466 3.693902 6.640687 5.435196 5.765928 5.833546 7.950273 4.375797 7.644221 6.670813 6.227832 6.955549 1.101153 7.838832 5.637446 7.793925 4.087656 2.637726 3.824473 2.522282 3.105181 7.361442 2.877696 6.845125 4.547599 6.570939 5.373395 8.972895 4.235149 8.492540 6.868542 7.273711 7.358630 0.000000 2.553738 2.740872 4.035867 4.563776 4.338929 5.204969 2.839106 2.198587 5.975728 3.662177 5.949020 4.060110 5.735775 5.824805 6.790408 4.679459 7.095998 5.185916 6.435409 6.994308 1.099056 6.464719 5.999449 7.569520 3.003680 3.131919 3.875436 3.103442 2.546672 6.599150 2.612192 5.876147 3.039562 6.451266 5.649415 7.866809 4.673260 7.804852 5.258054 7.523448 7.636216 1.809501 0.000000 9.698680 6.158602 5.503897 3.948524 6.049397 6.279636 7.637788 8.388640 3.444137 6.478393 6.071799 3.446675 6.473135 7.604112 2.184043 7.268665 7.219377 2.182072 7.261402 8.551278 8.314822 1.095748 7.639326 8.389800 5.935137 8.009150 8.115666 9.458139 8.215689 4.342279 6.453692 5.208152 4.349341 6.473433 8.036725 2.518047 7.822030 7.352290 2.515261 7.811976 9.565463 8.794851 7.360409 0.000000 8.822418 6.190809 5.500372 6.020999 3.948540 6.335062 6.384093 7.397509 6.309870 3.444400 7.650931 6.600975 3.445683 6.204370 7.121980 2.183552 8.644846 7.387742 2.182895 7.393620 7.033848 7.633433 1.095758 8.538684 7.162636 5.483449 6.980610 7.832312 8.289889 6.196701 4.354242 8.034142 6.690511 4.341770 5.367949 7.591792 2.516828 9.647722 8.030475 2.515951 7.570142 6.355859 6.849676 8.430525 0.000000 9.949987 6.029529 5.506100 6.303815 6.353428 3.957194 5.901959 7.039149 6.261804 7.614606 3.445208 7.475476 6.270861 3.446309 7.374825 8.609188 2.184093 8.430367 7.445971 2.182958 8.389558 8.392624 8.540788 1.095705 5.963266 6.272647 4.950186 7.158673 6.995802 5.585113 7.952051 4.342408 7.807525 5.500215 4.341895 7.616632 9.589069 2.517524 9.367404 7.659097 2.517558 8.729952 8.558875 9.302584 9.474431 0.000000 0.2208510 0.1102179 0.1046731 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17578 NPrTT= 88545 LenC2= 15973 LenP2D= 50370. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 7.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -918.042414116160 -918.169390141155 -0.126976024995 -918.384245829488 -0.214855688333 -918.389655505559 -0.005409676071 -918.401300285146 -0.011644779588 -918.403359980293 -0.002059695147 -918.403391511454 -0.000031531161 -918.403400494443 -0.000008982989 -918.403401257310 -0.000000762868 -918.403401318072 -0.000000060762 -918.403401329583 -0.000000011511 -918.403401329989 -0.000000000406 -918.403401330097 -0.000000000108 -918.403401330121 -0.000000000024 -918.403401330 14 9.055257815772e+02 -6.058703061546e+03 2.268771501627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 265737 IEndB= 265737 NGot= 402653184 MDV= 402485598 LenX= 402485598 LenY= 402403932 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. 9.70294880e-01 6.16122171e-01 -5.19426059e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013584147 -0.003524880 0.009255203 -0.005518687 0.002088358 -0.010539319 -0.003651254 -0.001454957 0.007849726 -0.005323229 0.007126752 -0.000758711 -0.002399266 0.005947206 0.004821083 0.002888508 -0.012000279 -0.002925419 0.001265963 -0.001154246 0.000700056 -0.001457589 0.009596869 -0.000908035 0.003829257 0.002903033 -0.004326442 -0.005974447 -0.002639310 0.005765355 0.001566458 -0.000487790 0.007169134 -0.008965030 -0.003104471 0.003018779 0.005131938 0.003102218 -0.000813723 -0.005619753 -0.000296174 -0.005941252 0.008312336 0.001874822 -0.003242478 -0.006358780 -0.006252977 0.000400006 0.004119223 0.003743258 0.008413668 -0.002213457 -0.006762657 0.005484917 0.006476935 0.001258503 -0.006377613 -0.003588432 0.004855917 -0.007586959 0.012349607 -0.006815806 -0.006352068 0.007766468 -0.005852984 0.005167407 -0.001785832 -0.005351895 -0.009333669 0.002880687 0.010736401 -0.002100304 0.001321263 -0.000414166 0.003116976 0.001451369 0.000048017 0.004808520 0.000115980 -0.000672528 0.000513261 0.000820930 -0.002688408 -0.000516246 0.000759684 -0.001831780 -0.000804835 0.000731754 0.002819418 -0.001133839 0.000176335 0.001840269 0.002489364 0.001310275 -0.002120354 0.002048241 -0.002247016 0.002107409 -0.000417504 0.001895526 0.002407641 -0.000187004 -0.000442282 -0.001648764 -0.001486951 0.004798898 0.000917009 -0.001169874 -0.003701553 -0.003468892 -0.000269614 0.002434703 0.002209261 0.003407781 -0.001173962 -0.003656968 0.003064465 0.003197055 0.000621235 -0.003791818 -0.001681549 0.002431864 -0.003709501 -0.001632558 0.001491502 0.000100143 -0.002784065 0.002928763 0.000010097 0.003936405 -0.002962411 0.002422313 -0.000856463 -0.002882061 -0.004652951 0.001421796 0.004989034 -0.000680366 0.013584147 0.004483035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.411211603942 -918.411446720347 -0.000235116406 -918.411446738713 -0.000000018365 -918.411447436307 -0.000000697594 -918.411447717335 -0.000000281028 -918.411447737178 -0.000000019843 -918.411447738538 -0.000000001360 -918.411447738714 -0.000000000176 -918.411447738749 -0.000000000035 -918.411447738727 0.000000000022 -918.411447739 10 9.046200248641e+02 -6.012024300255e+03 2.245951209657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 265737 IEndB= 265737 NGot= 402653184 MDV= 402485598 LenX= 402485598 LenY= 402403932 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.997003 -9.963350 -9.948621 -9.928709 -9.918979 -9.918869 -9.917868 -9.912751 -9.910355 -9.910124 -9.909849 -9.907067 -9.907012 -9.906974 -9.906932 -9.906773 -9.906566 -9.906510 -9.906270 -9.904536 -9.904480 -9.903122 -9.901569 -0.847455 -0.782909 -0.775966 -0.773579 -0.751323 -0.720214 -0.686061 -0.680765 -0.678428 -0.673352 -0.672004 -0.670387 -0.617289 -0.591271 -0.555861 -0.553792 -0.547178 -0.540975 -0.534167 -0.532462 -0.510126 -0.470951 -0.468500 -0.460058 -0.438225 -0.431158 -0.417035 -0.413237 -0.411013 -0.401159 -0.399511 -0.397010 -0.392944 -0.380833 -0.376624 -0.375553 -0.371634 -0.369308 -0.361142 -0.350869 -0.341769 -0.327941 -0.323348 -0.320177 -0.319010 -0.315219 -0.309803 -0.307076 -0.301828 -0.298270 -0.295758 -0.289027 -0.239937 -0.236404 -0.235680 -0.231781 -0.229985 -0.225312 -0.222851 -0.210547 -0.186098 -0.053411 -0.050115 -0.047875 -0.045103 -0.041505 -0.027911 -0.024865 0.037183 0.039524 0.049841 0.077362 0.082186 0.083309 0.086303 0.088530 0.095839 0.104595 0.107873 0.115948 0.122720 0.124313 0.130902 0.131127 0.133119 0.135651 0.136688 0.139115 0.141980 0.147246 0.151889 0.155516 0.165298 0.169881 0.174228 0.177877 0.179334 0.185659 0.192778 0.198209 0.205794 0.212967 0.215302 0.222056 0.227524 0.231314 0.238366 0.245849 0.249133 0.250470 0.257132 0.260221 0.271898 0.277798 0.278959 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.21310 0.76775 1.10799 1.35312 1.19331 0.34201 0.56946 0.41782 0.02728 0.02955 0.02668 1.15938 0.83080 0.82338 0.87099 0.92056 1.18319 0.92693 0.12029 0.44402 0.14185 1.17439 0.81361 0.71839 0.69982 0.81963 0.87649 0.85861 -0.04697 0.01437 0.02391 1.17441 0.81378 0.74696 0.46275 0.89966 0.84138 0.83511 -0.16236 0.03101 0.03164 1.17440 0.81378 0.74785 0.45333 0.85353 0.84973 0.87521 0.00553 0.00400 -0.13322 1.17441 0.81386 0.74782 0.45080 0.81466 0.88684 0.87631 0.09034 -0.08065 -0.13941 1.17431 0.81423 0.72831 0.66453 0.80997 0.91282 0.91273 0.03549 0.19566 0.13447 1.17429 0.81417 0.72520 0.62769 0.88996 0.86065 0.91221 0.13276 0.06338 0.16626 1.17436 0.81397 0.75123 0.55042 0.91213 0.85323 0.85497 0.04572 0.17582 0.21115 1.17436 0.81396 0.75092 0.56192 0.85147 0.84265 0.92580 0.21564 0.10956 0.12059 1.17437 0.81398 0.75004 0.56480 0.81162 0.92196 0.88555 0.20199 0.03635 0.23097 1.17437 0.81401 0.74963 0.56585 0.94818 0.83048 0.83964 0.20078 0.13401 0.16217 1.17436 0.81398 0.75008 0.56092 0.85693 0.86571 0.89892 0.22757 0.19159 0.04474 1.17436 0.81397 0.75029 0.55891 0.81761 0.91900 0.88489 0.23628 0.02297 0.21290 1.17441 0.81412 0.75367 0.53751 0.93538 0.83222 0.83981 0.16149 0.10286 0.10594 1.17441 0.81411 0.75325 0.53719 0.85152 0.85686 0.89831 0.17874 0.19340 -0.01024 1.17441 0.81412 0.75334 0.54376 0.81221 0.91344 0.88130 0.22115 0.03142 0.11089 1.17441 0.81411 0.75386 0.53270 0.91246 0.84235 0.84915 -0.04247 0.19573 0.19765 1.17441 0.81411 0.75360 0.53932 0.85016 0.84316 0.91386 0.13637 0.08095 0.15066 1.17440 0.81411 0.75267 0.54577 0.80897 0.91647 0.88220 0.17174 0.06161 0.14271 1.17449 0.81416 0.73191 0.79631 0.79757 0.92225 0.85350 0.18638 0.14582 0.23164 1.17442 0.81415 0.75477 0.54414 0.92180 0.84005 0.84136 0.05700 0.16457 0.13543 1.17442 0.81415 0.75465 0.54466 0.84069 0.85002 0.91253 0.09977 0.14514 0.11355 1.17442 0.81415 0.75425 0.54449 0.80640 0.92983 0.86738 0.16400 0.14523 0.04793 0.50436 0.23088 0.51470 0.25756 0.51298 0.24713 0.51072 0.25885 0.51103 0.26624 0.51632 0.24157 0.51382 0.22590 0.51516 0.22245 0.51442 0.22274 0.51664 0.23167 0.51632 0.21695 0.51639 0.25721 0.51643 0.25793 0.51624 0.25657 0.51621 0.25895 0.51645 0.25773 0.51637 0.25547 0.51127 0.21599 0.51000 0.20216 0.51589 0.25542 0.51593 0.25503 0.51580 0.25381 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 Br N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.048077 -0.421384 0.047769 0.325668 0.355863 0.365042 -0.382516 -0.366571 -0.343022 -0.366858 -0.391626 -0.419121 -0.384805 -0.391171 -0.257389 -0.247537 -0.256029 -0.229946 -0.256607 -0.270665 -0.654024 -0.247682 -0.249568 -0.248076 0.264759 0.227743 0.239885 0.230427 0.222730 0.242115 0.260275 0.262384 0.262845 0.251683 0.266738 0.226400 0.225646 0.227185 0.224849 0.225816 0.228156 0.272747 0.287831 0.228698 0.229038 0.230387 0.00000 9.50841456e-01 5.84946715e-01 -5.51689200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4168 1.4868 -1.4023 3.1651 -163.2365 -144.5997 -147.6391 -2.1250 11.5634 0.5429 -11.4114 7.2254 4.1860 -2.1250 11.5634 0.5429 320.3251 59.8335 -114.4710 67.2699 20.1625 -78.3900 93.8663 -5.0828 -28.7810 -19.4421 -6619.9572 -3495.8292 -3144.5349 -455.0103 840.0091 -153.6266 46.2741 521.9451 154.5015 -1618.0106 -1688.3043 -1051.5132 82.0208 279.6229 -121.1085 0 -918.4114477 2.843E-9 4.266E-5 -8.4841069,5.3719323,3.1121746,-1.5798663,8.5970825,0.4036192 C01 [X(C22H22Br1N1)] 0.9508415 0.5849467 -0.5516892 @ -0.000006648 0.000005015 -0.000001336 -0.000107095 -0.000085452 0.000051183 0.000145956 0.000033099 -0.000145413 -0.000026816 -0.000057294 0.000020599 0.000032076 0.000021254 -0.000001149 0.000020340 -0.000069022 0.000082658 -0.000155346 0.000088100 -0.000026703 0.000052591 0.000100574 -0.000040273 0.000058123 -0.000039593 0.000022372 0.000008407 -0.000068386 -0.000068637 -0.000010958 0.000059218 -0.000042423 0.000040398 0.000000659 0.000006091 -0.000026946 -0.000063956 -0.000020313 0.000021731 0.000180729 -0.000033032 -0.000056637 0.000028159 -0.000003261 0.000021665 0.000061764 0.000014159 -0.000005119 0.000001403 -0.000046059 0.000051889 0.000038343 -0.000022000 -0.000035503 -0.000009391 0.000024951 0.000018445 -0.000083048 0.000004763 -0.000017556 -0.000082953 0.000016088 -0.000068277 0.000000388 -0.000001593 0.000020560 0.000025085 0.000020793 -0.000000239 -0.000034182 0.000045234 0.000026283 0.000001765 0.000056668 0.000004182 -0.000038650 0.000031960 -0.000003171 -0.000024118 0.000022075 -0.000001306 -0.000028862 -0.000013760 0.000008461 -0.000036007 0.000005548 -0.000007148 0.000003977 0.000022611 -0.000020724 0.000033050 0.000021374 0.000014375 -0.000008852 -0.000018567 -0.000012109 0.000006968 0.000000332 -0.000015403 -0.000000732 -0.000010290 0.000040655 -0.000004041 0.000005590 -0.000002837 -0.000010759 0.000003025 -0.000002243 0.000010902 0.000004790 -0.000002917 -0.000010314 0.000006670 -0.000013086 0.000005694 -0.000006514 0.000006514 0.000006507 0.000009268 0.000001007 -0.000000418 0.000010347 0.000014438 0.000026920 -0.000002476 -0.000007557 0.000020859 -0.000002721 -0.000006928 -0.000000265 -0.000015425 0.000005292 0.000005889 0.000009772 -0.000000819 -0.000010026 0.000003024 358.1460999999997 AuxInfo=1/0/N:22,23,24,15,18,16,19,17,20,8,9,12,10,13,11,14,21,7,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:46BrNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s7;s4;s5;s6;s4;s5;s6;s9;s10;s11;s12;s13;s14;s1s8;s15s18;s16s19;s17s20;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000256581 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H22BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.1460999999997 0 1 AuxInfo=1/0/N:22,23,24,15,18,16,19,17,20,8,9,12,10,13,11,14,21,7,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:46BrNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s7;s4;s5;s6;s4;s5;s6;s9;s10;s11;s12;s13;s14;s1s8;s15s18;s16s19;s17s20;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22637.inp" -scrdir="/scratch/" chk=000256581-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256581 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 79 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000402 0.000091 0.082549 0.025546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.997809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1943.0416705058 285 659 285 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.1460999999997 AuxInfo=1/0/N:22,23,24,15,18,16,19,17,20,8,9,12,10,13,11,14,21,7,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:46BrNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s7;s4;s5;s6;s4;s5;s6;s9;s10;s11;s12;s13;s14;s1s8;s15s18;s16s19;s17s20;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.887997 0.000000 6.328688 1.504550 0.000000 7.003013 2.476389 1.556744 0.000000 6.663532 2.503079 1.555132 2.471307 0.000000 7.216953 2.480592 1.557324 2.581251 2.604563 0.000000 4.380740 1.482889 2.558154 3.867957 3.128151 3.001855 0.000000 2.954553 2.490648 3.892982 4.947142 4.459581 4.442824 1.548488 0.000000 8.421772 3.795354 2.581776 1.419177 3.200449 3.036256 5.089131 6.283427 0.000000 5.949965 2.851172 2.573144 3.273548 1.417027 3.859867 3.308443 4.279693 4.204174 0.000000 7.854065 3.265332 2.582491 2.974986 3.882983 1.421326 3.913220 5.136392 3.143569 5.111808 0.000000 6.481882 2.802442 2.590836 1.416640 3.377628 3.804314 4.274815 4.965934 2.436236 3.666669 4.060055 0.000000 8.006980 3.808390 2.594437 3.284071 1.418195 3.040481 4.289713 5.716800 3.441595 2.435214 4.277146 4.401105 0.000000 7.599314 3.312408 2.596321 3.872210 3.032898 1.420061 3.219285 4.705436 4.243658 4.226522 2.433315 5.102043 3.111088 0.000000 9.246812 4.923545 3.885195 2.461334 4.427872 4.403944 6.314420 7.372909 1.410166 5.226439 4.284739 2.818108 4.628957 5.636865 0.000000 6.765098 4.249040 3.879579 4.470836 2.461599 5.029941 4.523730 5.403812 5.172906 1.411612 6.336750 4.841244 2.818218 5.177515 6.080052 0.000000 8.770990 4.463634 3.886081 4.372929 5.053994 2.467716 4.798098 5.959733 4.364302 6.323675 1.411187 5.452269 5.244815 2.815792 5.412940 7.487349 0.000000 7.522932 4.207206 3.893643 2.460972 4.562150 4.966500 5.680413 6.288860 2.816011 4.809654 4.995920 1.414168 5.385948 6.311132 2.438858 5.806334 6.322637 0.000000 8.633127 4.943386 3.892951 4.476890 2.460784 4.431232 5.285663 6.602996 4.571604 2.815032 5.683548 5.417915 1.412155 4.314400 5.571502 2.439198 6.600162 6.290626 0.000000 8.545686 4.500157 3.896613 5.028678 4.434351 2.467651 4.252218 5.594208 5.214630 5.632414 2.814931 6.269664 4.345232 1.413189 6.537861 6.534988 2.437822 7.408876 5.463754 0.000000 2.038143 3.028407 4.390002 5.213480 4.637439 5.345380 2.548026 1.529940 6.615467 4.000947 6.154558 4.929824 5.972699 5.723348 7.565664 4.943421 7.162076 6.147660 6.643741 6.796795 0.000000 8.856783 5.096994 4.408260 2.852778 5.000423 5.216953 6.570661 7.382957 2.450242 5.492104 5.096343 2.452225 5.489536 6.543218 1.414927 6.370363 6.312385 1.412235 6.365702 7.531847 7.373244 0.000000 8.088986 5.128646 4.404886 4.975426 2.852783 5.268401 5.388964 6.475704 5.336186 2.449744 6.584314 5.613449 2.451861 5.219891 6.240927 1.413791 7.613360 6.485926 1.413749 6.468311 6.211952 6.774627 0.000000 9.099878 4.983840 4.410992 5.239364 5.285505 2.861509 4.951659 6.173698 5.271806 6.550965 2.451062 6.425035 5.279929 2.451640 6.449247 7.580869 1.414556 7.422554 6.512824 1.412677 7.458258 7.440179 7.570641 0.000000 4.954966 1.031706 2.084158 2.599520 3.386776 2.747414 2.079958 2.695780 3.875751 3.805531 3.064832 2.701604 4.626449 3.767808 4.865256 5.214225 4.227384 3.992760 5.841103 4.764487 3.366948 4.919631 6.092795 4.964546 0.000000 4.688475 2.108704 2.766509 4.184725 2.742125 3.307482 1.105900 2.189278 5.329704 2.724454 4.482775 4.693557 3.782756 3.228415 6.598595 3.732018 5.359916 6.099407 4.564239 4.365331 2.761803 6.933749 4.548728 5.321683 2.975589 0.000000 5.126031 2.174624 2.909259 4.289145 3.644896 2.737502 1.113559 2.173509 5.340071 4.133716 3.492749 4.904991 4.575189 2.678871 6.629352 5.310701 4.094578 6.285657 5.662584 3.427418 3.490966 7.040488 5.981243 4.077961 2.501800 1.780822 0.000000 3.116133 3.433692 4.714665 5.909822 5.162468 5.045367 2.172937 1.105588 7.196563 4.984026 5.759344 6.036040 6.299839 5.026028 8.351842 5.971836 6.393635 7.376590 7.109843 5.742932 2.170697 8.437957 6.971358 6.396640 3.674462 2.551788 2.423981 0.000000 3.075170 2.726712 4.182332 5.022778 5.056725 4.623868 2.187812 1.107545 6.343537 5.019987 5.017554 4.910611 6.340707 5.076594 7.336557 6.249904 5.788434 6.139405 7.355154 5.842042 2.170587 7.255702 7.322884 6.174569 2.492731 3.102992 2.549521 1.777152 0.000000 8.998406 4.183408 2.776594 2.181126 3.236562 2.750185 5.275868 6.625299 1.095528 4.461763 2.891593 3.432405 3.081326 3.727242 2.168648 5.329469 3.906217 3.911486 4.237561 4.560498 7.107872 3.437719 5.245942 4.641349 4.363556 5.421849 5.353480 7.432032 6.757981 0.000000 4.959077 2.456653 2.740517 3.346563 2.163938 4.156549 2.945975 3.585489 4.524660 1.094822 5.281237 3.366980 3.421715 4.676436 5.461709 2.182962 6.540346 4.553092 3.909507 6.063437 3.071799 5.483373 3.445089 6.882003 3.325122 2.566443 3.951979 4.391182 4.277216 4.973944 0.000000 7.853148 3.359787 2.777572 2.610373 4.206212 2.181343 4.311772 5.369201 2.738059 5.327995 1.095873 3.460339 4.740162 3.430711 3.636443 6.605500 2.168602 4.205449 6.139814 3.910731 6.248156 4.285982 6.958272 3.437860 2.923859 4.988015 4.086904 6.131587 5.101427 2.804228 5.372967 0.000000 5.424504 2.407691 2.781731 2.171705 3.523921 4.110764 3.768107 4.178518 3.427601 3.492827 4.490611 1.094218 4.767739 5.303186 3.912042 4.716440 5.861653 2.178557 5.725205 6.508002 3.972578 3.442263 5.714161 6.753581 2.302348 4.234351 4.548740 5.276019 4.118908 4.337167 2.884704 3.988847 0.000000 8.704719 4.187799 2.804062 3.397561 2.182480 2.718259 4.695707 6.207156 3.216273 3.432826 3.768304 4.704446 1.095260 2.723024 4.433339 3.913346 4.564784 5.611908 2.169004 3.746724 6.671672 5.509123 3.437757 4.561787 4.857091 4.345418 4.751350 6.765720 6.720577 2.536698 4.331180 4.317512 5.224201 0.000000 7.390496 3.441371 2.802893 4.219695 2.686859 2.181206 3.121806 4.608349 4.694538 3.695011 3.431260 5.389121 2.668244 1.095319 6.100594 4.453890 3.910998 6.653573 3.646824 2.169121 5.466653 6.962750 4.439109 3.436929 4.137821 2.758205 2.778330 4.842312 5.202348 4.215578 4.258630 4.344419 5.489670 2.560679 0.000000 10.328341 5.904162 4.752708 3.449199 5.195928 5.053091 7.245136 8.375251 2.171989 6.075419 4.831077 3.913974 5.138882 6.180595 1.095920 6.812018 5.777397 3.434869 5.987752 6.947280 8.618957 2.181137 6.781885 6.776835 5.857116 7.490237 7.476527 9.323579 8.345048 2.488841 6.421937 4.241074 5.007839 4.782665 6.675894 0.000000 6.546943 4.865152 4.746351 5.269517 3.449923 5.983535 5.053275 5.666173 6.062513 2.174732 7.272431 5.402628 3.914243 6.145530 6.867990 1.096097 8.450547 6.298871 3.435138 7.502443 4.930968 6.983656 2.179613 8.559601 5.800775 4.251240 5.942473 6.195233 6.545956 6.322645 2.513062 7.487534 5.121373 5.009352 5.394784 7.637746 0.000000 9.410230 5.255800 4.752542 4.993923 6.011600 3.454813 5.672713 6.703413 4.865461 7.267373 2.173296 5.945137 6.221320 3.911763 5.704317 8.465379 1.096012 6.647700 7.584959 3.433963 7.918011 6.546948 8.611458 2.180343 4.848590 6.331832 4.974905 7.154097 6.381133 4.476119 7.423610 2.488642 6.399630 5.507699 5.006987 5.976076 9.418418 0.000000 7.427387 4.817281 4.764977 3.448785 5.398463 5.910033 6.240422 6.615050 3.912025 5.426786 5.925014 2.175504 6.317355 7.249487 3.435069 6.371372 7.239423 1.096057 7.144283 8.361404 6.295862 2.178263 7.178828 8.365995 4.532036 6.693818 6.927660 7.720132 6.395330 5.007512 5.002157 5.093582 2.503428 6.630471 7.558572 4.345405 6.705916 7.515854 0.000000 9.699933 5.919047 4.765685 5.279400 3.448716 5.070102 6.231899 7.598618 5.131104 3.910962 6.236756 6.303915 2.173559 4.812497 6.052611 3.435137 7.009874 7.080411 1.095993 5.776811 7.707131 6.977830 2.179606 6.814392 6.781680 5.509800 6.494165 8.054709 8.343983 4.623395 5.005316 6.744718 6.708276 2.488450 4.176416 6.290009 4.345223 7.970332 7.975074 0.000000 9.029147 5.308532 4.766598 5.993308 5.064604 3.453992 4.831291 6.112361 6.180272 6.169625 3.910886 7.239150 4.830167 2.174002 7.517326 6.916864 3.434671 8.412148 5.753327 1.096018 7.317991 8.541288 6.738898 2.179329 5.664688 4.777163 3.971929 6.087164 6.463807 5.470071 6.660902 5.006705 7.428207 4.269174 2.487424 7.890886 7.856412 4.345392 9.363025 5.952984 0.000000 2.548147 3.505252 4.655136 5.597246 4.539225 5.642323 2.869668 2.202212 6.948466 3.693901 6.640687 5.435196 5.765928 5.833546 7.950274 4.375797 7.644221 6.670813 6.227832 6.955549 1.101154 7.838831 5.637446 7.793926 4.087657 2.637727 3.824473 2.522282 3.105181 7.361442 2.877696 6.845126 4.547600 6.570939 5.373395 8.972895 4.235149 8.492540 6.868542 7.273711 7.358630 0.000000 2.553738 2.740873 4.035867 4.563776 4.338928 5.204969 2.839106 2.198588 5.975729 3.662177 5.949020 4.060111 5.735775 5.824805 6.790409 4.679458 7.095998 5.185916 6.435409 6.994308 1.099055 6.464719 5.999449 7.569520 3.003681 3.131920 3.875437 3.103441 2.546672 6.599151 2.612192 5.876147 3.039563 6.451266 5.649415 7.866809 4.673261 7.804853 5.258054 7.523448 7.636217 1.809501 0.000000 9.698680 6.158602 5.503897 3.948525 6.049398 6.279636 7.637788 8.388640 3.444137 6.478393 6.071799 3.446675 6.473135 7.604112 2.184043 7.268665 7.219376 2.182072 7.261402 8.551277 8.314822 1.095748 7.639326 8.389800 5.935137 8.009150 8.115667 9.458139 8.215690 4.342279 6.453693 5.208151 4.349341 6.473434 8.036725 2.518047 7.822031 7.352290 2.515262 7.811976 9.565463 8.794852 7.360409 0.000000 8.822417 6.190808 5.500371 6.020998 3.948539 6.335062 6.384092 7.397508 6.309870 3.444400 7.650931 6.600975 3.445683 6.204370 7.121980 2.183552 8.644846 7.387742 2.182895 7.393619 7.033848 7.633433 1.095758 8.538685 7.162636 5.483449 6.980609 7.832311 8.289888 6.196701 4.354241 8.034142 6.690511 4.341770 5.367949 7.591793 2.516828 9.647722 8.030475 2.515950 7.570142 6.355858 6.849676 8.430525 0.000000 9.949987 6.029530 5.506101 6.303815 6.353429 3.957194 5.901960 7.039149 6.261804 7.614606 3.445209 7.475476 6.270861 3.446309 7.374825 8.609188 2.184093 8.430367 7.445971 2.182958 8.389559 8.392624 8.540788 1.095705 5.963266 6.272646 4.950186 7.158674 6.995802 5.585113 7.952051 4.342408 7.807525 5.500215 4.341895 7.616632 9.589070 2.517524 9.367405 7.659097 2.517558 8.729953 8.558876 9.302584 9.474431 0.000000 C22H22BrN 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 0 358.1460999999997 AuxInfo=1/0/N:22,23,24,15,18,16,19,17,20,8,9,12,10,13,11,14,21,7,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(11,12,13,14,15,16)(19,20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:46BrNCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;s2;s7;s4;s5;s6;s4;s5;s6;s9;s10;s11;s12;s13;s14;s1s8;s15s18;s16s19;s17s20;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2208511 0.1102179 0.1046731 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= 17578 NPrTT= 88545 LenC2= 15973 LenP2D= 50370. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 7.01D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 279 279 279 279 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -918.071938053696 -918.186730027915 -0.114791974219 -918.387307399725 -0.200577371809 -918.394292338512 -0.006984938788 -918.408748402113 -0.014456063601 -918.411303808399 -0.002555406285 -918.411342305904 -0.000038497506 -918.411352568727 -0.000010262823 -918.411353795644 -0.000001226917 -918.411353857830 -0.000000062186 -918.411353872564 -0.000000014733 -918.411353873262 -0.000000000699 -918.411353873387 -0.000000000124 -918.411353873384 0.000000000002 -918.411353873 14 9.046206079073e+02 -6.012025448346e+03 2.245951816060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 266209 IEndB= 266209 NGot= 402653184 MDV= 402485126 LenX= 402485126 LenY= 402403460 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. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652435 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= 820000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 4.51D+02 8.06D+00. AX will form 141 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.27D+02 1.40D+00. 138 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 5.23D-01 9.90D-02. 138 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.95D-04 1.14D-03. 90 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 3.68D-08 1.34D-05. 7 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 3.82D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.45D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 655 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.614 -27.088 243.342 0.023 6.140 243.723 489.935 -74.677 419.095 -13.237 22.984 456.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10750.500S 2018-02-24T00:19:10.000+01:00 -13.99699 -9.96334 -9.94862 -9.92870 -9.91897 -9.91888 -9.91784 -9.91275 -9.91036 -9.91012 -9.90985 -9.90706 -9.90702 -9.90696 -9.90693 -9.90679 -9.90655 -9.90651 -9.90625 -9.90453 -9.90446 -9.90311 -9.90154 -0.84745 -0.78291 -0.77597 -0.77357 -0.75132 -0.72021 -0.68606 -0.68076 -0.67843 -0.67335 -0.67200 -0.67038 -0.61729 -0.59127 -0.55586 -0.55379 -0.54717 -0.54097 -0.53416 -0.53246 -0.51012 -0.47096 -0.46849 -0.46005 -0.43822 -0.43116 -0.41703 -0.41324 -0.41101 -0.40116 -0.39951 -0.39701 -0.39294 -0.38083 -0.37662 -0.37555 -0.37163 -0.36930 -0.36114 -0.35087 -0.34177 -0.32793 -0.32335 -0.32017 -0.31901 -0.31522 -0.30980 -0.30708 -0.30183 -0.29827 -0.29575 -0.28902 -0.23993 -0.23640 -0.23567 -0.23178 -0.22998 -0.22531 -0.22285 -0.21055 -0.18609 -0.05341 -0.05010 -0.04787 -0.04511 -0.04149 -0.02791 -0.02486 0.03717 0.03951 0.04984 0.07736 0.08219 0.08331 0.08630 0.08853 0.09585 0.10460 0.10787 0.11595 0.12273 0.12432 0.13090 0.13113 0.13312 0.13565 0.13669 0.13911 0.14198 0.14724 0.15189 0.15552 0.16530 0.16988 0.17423 0.17788 0.17933 0.18567 0.19278 0.19821 0.20579 0.21298 0.21530 0.22208 0.22752 0.23130 0.23836 0.24591 0.24913 0.25049 0.25713 0.26025 0.27191 0.27781 0.27898 0.28429 0.28782 0.29360 0.29776 0.30024 0.30394 0.30678 0.31774 0.32639 0.33082 0.33227 0.34282 0.34533 0.34986 0.35459 0.35858 0.36208 0.36546 0.37040 0.37194 0.37442 0.38002 0.38755 0.39150 0.39311 0.40092 0.40256 0.40629 0.41390 0.41631 0.41886 0.42216 0.42672 0.42849 0.43154 0.43951 0.44364 0.45002 0.46387 0.47088 0.47113 0.47846 0.48487 0.49213 0.50009 0.50404 0.50462 0.50677 0.51751 0.54421 0.55845 0.55952 0.56635 0.57827 0.58934 0.59877 0.60197 0.61392 0.61949 0.62921 0.63127 0.63489 0.64204 0.65471 0.66646 0.68182 0.68893 0.69348 0.70155 0.70596 0.71632 0.72119 0.74550 0.77090 0.80536 0.83903 0.85154 0.86859 0.87885 0.90390 0.90898 0.91885 0.92498 0.93202 0.93816 0.95496 0.95732 0.96595 0.97867 0.99320 1.00351 1.01461 1.01737 1.03388 1.03776 1.04459 1.06164 1.07018 1.08008 1.09272 1.11315 1.12760 1.14668 1.15546 1.16887 1.18088 1.20134 1.21339 1.22140 1.24364 1.26784 1.28464 1.31137 1.34639 1.37698 1.38720 1.39398 1.41275 1.42896 1.51134 1.52434 1.55314 1.66759 6.50481 22.28754 22.38622 22.40158 22.48916 22.55165 22.55313 22.55878 22.56471 22.56872 22.58991 22.59751 22.63596 22.65504 22.65796 22.68650 22.69242 22.70351 22.72197 22.76876 22.77884 22.78398 22.81023 31.58980 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 Br N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.048072 -0.421416 0.047959 0.325868 0.356133 0.364930 -0.382519 -0.366728 -0.343141 -0.366949 -0.391326 -0.419012 -0.384954 -0.391460 -0.257424 -0.247480 -0.256062 -0.230073 -0.256674 -0.270662 -0.653838 -0.247631 -0.249648 -0.248035 0.264755 0.227745 0.239934 0.230445 0.222745 0.242147 0.260235 0.262357 0.262752 0.251650 0.266746 0.226393 0.225613 0.227209 0.224882 0.225829 0.228164 0.272720 0.287787 0.228663 0.229076 0.230363 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 Br N C C C C C C C C C C C C C C C C C C C C C C -0.048072 -0.156661 0.047959 0.325868 0.356133 0.364930 0.085160 0.086462 -0.100994 -0.106714 -0.128970 -0.156260 -0.133304 -0.124714 -0.031031 -0.021867 -0.028852 -0.005191 -0.030845 -0.042498 -0.093330 -0.018968 -0.020571 -0.017672 0.00000 -1.17219900e+00 3.90890749e-01 1.53442944e-01 2.71613987e+02 -2.70877063e+01 2.43341749e+02 2.30850556e-02 6.14022292e+00 2.43722559e+02 -10.6207 -7.0289 -5.4535 -0.0007 -0.0005 -0.0003 17.8841 23.9191 29.1834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3536 23.6304 29.0198 52.6141 59.3783 65.9948 71.2829 78.2833 99.8855 107.1394 123.0710 180.5428 210.6333 232.1094 245.2501 257.4287 263.8981 278.8271 308.5747 327.2643 358.3798 372.6361 401.3065 409.6036 414.6680 474.3656 486.9258 532.2945 595.5291 614.5194 617.1346 617.7545 619.1950 629.6506 650.0311 679.4693 701.1464 711.7453 714.9031 718.4273 753.7826 769.0038 775.2312 783.6237 855.4589 863.1575 865.9833 878.5016 886.9493 904.2389 919.4928 936.4671 940.4535 946.3256 982.1363 986.6349 989.2987 990.2898 990.9959 992.6779 997.3009 998.4029 1002.6244 1012.2793 1025.4860 1030.1922 1031.4266 1033.7384 1077.1630 1080.8431 1087.4683 1092.7130 1107.4429 1147.1658 1152.5709 1170.7319 1171.8635 1173.2739 1184.9752 1189.9731 1196.5788 1198.1793 1203.8608 1219.7044 1251.1531 1277.9390 1304.4587 1318.2816 1324.1702 1334.8645 1356.9748 1369.4414 1377.0116 1380.7988 1427.3495 1434.9810 1437.3412 1446.2394 1452.3395 1472.6846 1475.4471 1479.6510 1480.3159 1492.3664 1582.2084 1589.0730 1590.5767 1606.3761 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