Gaussian 09 GINC-KIMIK2025 CBGUSER 000208711 EM64L-G09RevD.01 9-Nov-2017 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 458.1377999999997 0 1 AuxInfo=1/0/N:30,23,27,28,25,26,29,22,12,13,16,18,24,21,17,19,14,15,20,1,10,9,7,11,8,2,5,6,3,4/E:(3,4)(5,6)(9,10)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1,28.1,29.1,30.1/rA:50BrO1O1O1O1O1NNNNNCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;;s5s6;s7;s7s12;s7;s8s14;s14;s16;s15;s11s17s18;s2s10s17;s9;s9;s9;s10;s21;s21;s24s25;s24s26;s1s22;s23;s12;s12;s13;s13;s16;s18;s10;s22;s22;s23;s23;s25;s26;s27;s28;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32486.inp" -scrdir="/scratch/" chk=000208711.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208711 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 79 16 16 16 16 16 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 R51 R52 1 2 3 4 5 6 7 7 7 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 28 29 29 30 30 30 29 20 8 8 11 11 12 13 14 15 21 22 23 20 24 37 19 13 31 32 33 34 15 16 18 17 35 19 20 19 36 25 26 29 38 39 30 40 41 27 28 27 42 28 43 44 45 46 47 48 49 50 1.9655 1.2178 1.2166 1.2192 1.2148 1.2214 1.4888 1.486 1.3973 1.4769 1.4225 1.4916 1.4901 1.3873 1.4408 1.0308 1.4787 1.5192 1.0972 1.0941 1.0981 1.0981 1.4196 1.4256 1.4044 1.3828 1.0964 1.4151 1.5259 1.3962 1.1044 1.4136 1.4168 1.5301 1.1137 1.115 1.528 1.1138 1.1158 1.4039 1.4089 1.392 1.0894 1.389 1.0895 1.0957 1.0904 1.1051 1.1039 1.0962 1.098 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 12 13 3 3 4 21 21 22 20 20 24 5 5 6 7 7 13 13 31 7 7 12 12 33 7 7 15 8 8 14 14 14 17 16 16 19 15 15 19 11 11 17 2 2 10 9 9 25 9 9 9 29 29 38 9 9 9 30 30 40 10 10 27 21 21 27 21 21 28 24 24 25 24 24 26 1 1 1 22 22 46 23 23 23 48 48 49 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 14 14 4 15 15 22 23 23 24 37 37 6 19 19 31 32 31 32 32 33 34 33 34 34 15 16 16 14 18 18 17 35 35 19 20 20 19 36 36 17 18 18 10 17 17 25 26 26 29 38 39 38 39 39 30 40 41 40 41 41 27 28 28 27 42 42 28 43 43 25 44 44 26 45 45 22 46 47 46 47 47 48 49 50 49 50 50 125.783 128.7931 125.0674 116.8615 118.0511 118.179 118.5428 113.8373 124.3343 118.5686 115.2347 125.2381 117.3072 117.42 115.3422 120.8302 120.6008 120.3169 111.4298 120.5776 115.1562 120.9033 120.9368 110.9672 123.0927 118.1017 117.9963 123.3077 116.5593 120.1315 121.6602 118.7646 119.5726 119.4489 115.6459 124.7381 120.5505 119.3717 120.0778 122.9185 117.0111 120.0702 125.2856 119.3738 115.0666 120.9609 120.3317 118.4648 107.1288 110.8329 112.1785 110.3332 110.8776 105.5387 114.1495 107.6753 108.0741 110.4449 110.2248 105.9023 122.4546 117.6619 119.8613 120.9029 120.7422 118.3527 120.7218 120.3003 118.9685 119.9618 120.3901 119.6447 120.0817 120.506 119.4113 109.8827 107.5254 107.5301 112.1611 111.9533 107.5748 111.1182 111.693 112.1832 107.3295 107.2935 106.9514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 14 12 12 13 13 3 3 4 4 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 24 24 37 37 20 20 37 37 5 5 6 6 31 31 32 32 7 7 16 16 7 7 15 15 8 8 14 14 14 14 35 35 16 16 20 20 16 16 19 19 15 15 36 36 9 9 26 26 9 9 25 25 9 9 9 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 28 28 10 10 27 27 21 21 42 42 21 21 43 43 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 12 12 13 13 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 20 20 20 24 24 24 24 19 19 19 19 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 31 32 33 34 15 16 15 16 14 18 14 18 25 26 25 26 29 38 39 29 38 39 30 40 41 30 40 41 2 17 2 17 27 28 27 28 17 18 17 18 33 34 33 34 8 18 8 18 17 35 17 35 19 36 19 36 19 20 19 20 11 18 11 18 2 10 2 10 11 17 11 17 27 42 27 42 28 43 28 43 1 46 47 1 46 47 1 46 47 48 49 50 48 49 50 48 49 50 25 44 25 44 26 45 26 45 24 44 24 44 24 45 24 45 -128.9446 9.9457 -4.515 132.9339 -141.8278 48.6934 -62.04 128.4812 -148.6206 30.9435 32.9221 -147.5138 19.3549 -166.3906 163.7751 -21.9704 -98.3046 141.2767 23.589 115.6673 -4.7514 -122.4391 -70.8688 166.1302 52.1454 75.0266 -47.9743 -161.9592 -5.1508 -179.0698 -168.8441 17.2369 19.4946 -162.2218 -176.325 1.9586 -144.1947 35.6135 37.8349 -142.3569 147.3632 -0.3051 0.481 -147.1873 13.8334 -165.7158 -176.6773 3.7735 167.31 -13.2725 -2.713 176.7045 178.9254 -1.0894 -1.4958 178.4894 -0.6687 174.8554 179.9184 -4.5576 -177.1472 3.0502 7.764 -172.0386 -59.3593 114.9459 115.8971 -69.7977 178.2113 -1.9747 -1.7738 178.0402 174.2309 -5.2148 -0.1285 -179.5742 -174.0769 4.7997 0.3192 179.1958 179.7793 60.2374 -60.8068 -59.4843 -179.0263 59.9296 57.0739 -62.468 176.4878 177.4243 57.6031 -62.4679 -61.0921 179.0867 59.0158 55.5858 -64.2354 175.6936 177.5401 -3.143 -0.7069 178.61 -177.4326 2.9267 0.8973 -178.7434 0.327 -178.995 179.7856 0.4636 -0.7058 178.9389 -179.5971 0.0476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 300 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 50 50 50 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= 24090 NPrTT= 123435 LenC2= 17569 LenP2D= 53035. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 341 RedAO= T EigKep= 2.47D-04 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00252 0.00351 0.00388 0.00554 0.00665 0.00765 0.00943 0.01055 0.01340 0.01519 0.01537 0.01594 0.01614 0.01745 0.01821 0.01867 0.01905 0.01922 0.01955 0.01998 0.02032 0.02069 0.02080 0.02084 0.02121 0.02133 0.02138 0.02191 0.02324 0.02425 0.02546 0.03312 0.03470 0.04195 0.04260 0.04525 0.05070 0.05309 0.05345 0.05462 0.05531 0.05621 0.05663 0.05728 0.08862 0.08997 0.09503 0.09759 0.10558 0.11881 0.12239 0.12727 0.13025 0.15323 0.15820 0.15873 0.15924 0.15996 0.15998 0.16000 0.16003 0.16005 0.16010 0.16035 0.16078 0.16176 0.16606 0.17957 0.21268 0.21995 0.22264 0.22333 0.22826 0.23000 0.23421 0.23651 0.24259 0.24495 0.24853 0.24963 0.24971 0.25005 0.25062 0.25177 0.25361 0.25549 0.25920 0.26446 0.27682 0.27720 0.29443 0.29724 0.30336 0.30485 0.32065 0.32189 0.32288 0.32494 0.32680 0.32786 0.33171 0.33209 0.33252 0.33361 0.33841 0.33909 0.33972 0.33985 0.33995 0.34106 0.34118 0.34173 0.34340 0.34526 0.34792 0.34868 0.34912 0.35087 0.36687 0.37938 0.39648 0.40417 0.41068 0.41438 0.42291 0.43165 0.43409 0.43768 0.44079 0.44744 0.45545 0.45826 0.46630 0.47322 0.48863 0.58320 0.65023 0.66129 0.92708 0.96083 0.96508 0.96955 1.54254 RFO step: Lambda=-8.06039914D-08. 1 2 0.00099845 0.00000075 0.00000062 0.00000039 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 R49 R50 R51 R52 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 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.84376 2.41637 2.44512 2.44920 2.43565 2.47422 2.78781 2.77152 2.59288 2.78150 2.65835 2.78116 2.79610 2.59705 2.67497 1.96814 2.78480 2.91547 2.06901 2.07414 2.07080 2.06553 2.72369 2.69438 2.64898 2.65879 2.06899 2.74423 2.90750 2.66478 2.06556 2.70437 2.70666 2.91333 2.08697 2.08648 2.92301 2.08971 2.08920 2.68824 2.68896 2.65364 2.06762 2.64754 2.06513 2.06208 2.07269 2.07826 2.07978 2.08928 2.08547 2.08789 2.29055 2.38932 2.15141 2.06370 2.06796 2.11816 2.12238 2.04108 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0.00035 0.00053 -0.00014 -0.00009 -0.00003 0.00007 0.00032 0.00042 0.00141 0.00140 0.00161 0.00160 0.00051 0.00064 0.00032 0.00044 -0.00078 -0.00075 -0.00078 -0.00060 -0.00057 -0.00060 -0.00009 -0.00015 -0.00017 -0.00028 -0.00033 -0.00036 -0.00009 0.00017 0.00065 0.00090 0.00064 0.00050 -0.00010 -0.00024 0.00072 0.00028 0.00078 0.00034 -0.00011 0.00002 0.00015 0.00028 0.00009 0.00010 -0.00001 0.00000 -0.00012 -0.00011 -0.00003 -0.00001 0.00004 0.00015 0.00003 0.00013 0.00003 -0.00002 0.00001 -0.00004 -0.00047 0.00000 -0.00042 0.00005 -0.00073 -0.00098 -0.00079 -0.00103 0.00038 -0.00003 0.00027 -0.00013 0.00003 -0.00007 -0.00009 -0.00019 -0.00003 0.00012 0.00009 0.00024 0.00019 0.00014 0.00023 0.00020 0.00015 0.00024 0.00019 0.00015 0.00024 0.00037 0.00034 0.00035 0.00044 0.00041 0.00042 0.00051 0.00047 0.00048 -0.00006 -0.00014 0.00008 0.00000 0.00004 0.00007 -0.00009 -0.00006 0.00001 0.00010 0.00010 0.00019 0.00000 -0.00003 -0.00014 -0.00017 -0.00012 0.00006 0.00002 -0.00001 -0.00013 0.00005 -0.00001 0.00001 -0.00003 0.00006 -0.00006 -0.00005 0.00008 -0.00005 0.00003 -0.00007 0.00014 -0.00007 0.00001 0.00001 0.00000 0.00001 -0.00008 0.00008 -0.00002 0.00004 -0.00002 -0.00004 -0.00007 -0.00007 0.00001 -0.00004 0.00000 0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00015 0.00007 -0.00010 0.00003 -0.00001 0.00005 -0.00004 -0.00005 -0.00003 0.00007 0.00003 -0.00009 0.00006 0.00002 0.00010 0.00003 -0.00007 -0.00005 0.00006 0.00000 0.00011 -0.00006 -0.00007 0.00007 -0.00004 -0.00004 -0.00002 -0.00008 0.00010 -0.00003 -0.00001 0.00004 -0.00004 0.00008 -0.00002 -0.00011 -0.00002 0.00013 -0.00001 -0.00010 0.00011 -0.00009 0.00009 -0.00002 -0.00007 0.00002 0.00005 0.00013 -0.00003 -0.00006 -0.00010 0.00000 0.00006 -0.00007 0.00006 -0.00012 0.00006 0.00002 0.00007 -0.00008 0.00003 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00004 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-0.00001 -0.00014 -0.00020 0.00006 0.00015 0.00011 0.00020 -0.00008 -0.00002 -0.00030 -0.00024 3.84363 2.41643 2.44514 2.44919 2.43552 2.47427 2.78780 2.77153 2.59285 2.78156 2.65829 2.78111 2.79618 2.59700 2.67500 1.96807 2.78494 2.91540 2.06902 2.07415 2.07080 2.06554 2.72362 2.69446 2.64896 2.65883 2.06897 2.74419 2.90743 2.66470 2.06557 2.70433 2.70666 2.91337 2.08697 2.08650 2.92300 2.08972 2.08916 2.68821 2.68895 2.65366 2.06763 2.64755 2.06514 2.06208 2.07269 2.07827 2.07980 2.08927 2.08549 2.08790 2.29056 2.38947 2.15148 2.06360 2.06799 2.11815 2.12243 2.04104 2.23121 2.01268 2.03899 2.11642 2.07139 2.09450 2.02522 2.05437 2.07851 2.06475 2.01517 2.05324 2.02255 2.05891 2.09292 2.00838 2.19573 2.05691 2.02905 2.15840 2.03458 2.08996 2.19673 2.07077 2.01511 2.01666 1.93502 2.32808 2.13569 2.06399 2.08337 2.22214 1.96340 2.09765 2.15602 2.06592 2.06062 2.12445 2.11594 2.04277 1.92659 1.90504 1.93820 1.90864 1.92396 1.86001 1.98107 1.87989 1.91000 1.90813 1.92837 1.85126 2.17543 2.04201 2.06575 2.12844 2.10446 2.05025 2.11312 2.10683 2.06321 2.09950 2.07812 2.10555 2.11677 2.08652 2.07989 1.92175 1.84096 1.83780 1.96560 1.96158 1.92791 1.92673 1.94177 1.93423 1.89086 1.88614 1.88232 -2.09989 0.39317 -0.26715 2.20764 -2.59544 0.60736 -0.96350 2.23930 3.09740 -0.06820 -0.05997 3.05762 0.10328 -3.04481 -3.10020 0.03489 -1.51971 2.66520 0.61961 1.68101 -0.41727 -2.46286 -1.45639 2.71175 0.70662 1.62592 -0.48912 -2.49425 -0.03169 -3.13486 3.13789 0.03472 0.01990 -3.12202 3.13313 -0.00879 -2.71828 0.42240 0.46754 -2.67496 2.59782 -0.00638 -0.00497 -2.60917 0.01076 -3.10611 3.09202 -0.02485 3.08297 -0.09691 -0.00328 3.10002 -3.07801 0.04612 0.04058 -3.11848 0.01589 3.08073 -3.08849 -0.02365 3.13978 -0.00085 0.09693 -3.04370 -0.24822 2.85698 2.79804 -0.37995 3.11517 -0.02725 -0.00877 3.13199 3.13676 0.00376 0.00141 -3.13160 -3.13212 0.01756 0.00327 -3.13024 3.13637 1.08707 -1.10398 -1.05070 -3.10000 0.99213 0.98873 -1.06057 3.03156 -3.13506 1.04821 -1.04597 -1.03593 -3.13585 1.05316 0.99513 -1.10479 3.08422 -3.13934 -0.00436 0.00258 3.13756 -3.13923 0.00102 0.00206 -3.14088 -0.00434 -3.13922 3.12891 -0.00596 -0.00505 3.13788 3.12865 -0.01160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000013 0.006441 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.686030e-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 R49 R50 R51 R52 1 2 3 4 5 6 7 7 7 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 28 29 29 30 30 30 29 20 8 8 11 11 12 13 14 15 21 22 23 20 24 37 19 13 31 32 33 34 15 16 18 17 35 19 20 19 36 25 26 29 38 39 30 40 41 27 28 27 42 28 43 44 45 46 47 48 49 50 2.034 1.2787 1.2939 1.2961 1.2889 1.3093 1.4752 1.4666 1.3721 1.4719 1.4067 1.4717 1.4796 1.3743 1.4155 1.0415 1.4737 1.5428 1.0949 1.0976 1.0958 1.093 1.4413 1.4258 1.4018 1.407 1.0949 1.4522 1.5386 1.4101 1.093 1.4311 1.4323 1.5417 1.1044 1.1041 1.5468 1.1058 1.1056 1.4226 1.4229 1.4042 1.0941 1.401 1.0928 1.0912 1.0968 1.0998 1.1006 1.1056 1.1036 1.1049 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 12 13 3 3 4 21 21 22 20 20 24 5 5 6 7 7 13 13 31 7 7 12 12 33 7 7 15 8 8 14 14 14 17 16 16 19 15 15 19 11 11 17 2 2 10 9 9 25 9 9 9 29 29 38 9 9 9 30 30 40 10 10 27 21 21 27 21 21 28 24 24 25 24 24 26 1 1 1 22 22 46 23 23 23 48 48 49 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 14 14 4 15 15 22 23 23 24 37 37 6 19 19 31 32 31 32 32 33 34 33 34 34 15 16 16 14 18 18 17 35 35 19 20 20 19 36 36 17 18 18 10 17 17 25 26 26 29 38 39 38 39 39 30 40 41 40 41 41 27 28 28 27 42 42 28 43 43 25 44 44 26 45 45 22 46 47 46 47 47 48 49 50 49 50 50 131.2388 136.8981 123.2667 118.2412 118.4855 121.3617 121.6035 116.9452 127.8417 115.3198 116.8213 121.2602 118.6871 120.0028 116.0352 117.7008 119.0877 118.3053 115.4639 117.6387 115.8836 117.9607 119.9189 115.0755 125.802 117.8547 116.2581 123.6683 116.5774 119.7401 125.8647 118.6473 115.4546 115.5487 110.8639 133.3908 122.3722 118.2593 119.361 127.3195 112.5002 120.1802 123.536 118.3632 118.066 121.726 121.2337 117.0392 110.3779 109.1525 111.0542 109.3624 110.2352 106.5673 113.5108 107.7068 109.4417 109.3245 110.4861 106.0655 124.6471 116.9965 118.3565 121.9523 120.5768 117.4691 121.0745 120.7129 118.2111 120.2935 119.065 120.6404 121.2832 119.5473 119.1695 110.1098 105.4783 105.2937 112.6164 112.3912 110.4679 110.3903 111.2554 110.8263 108.3369 108.0686 107.8498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 14 12 12 13 13 3 3 4 4 22 22 23 23 21 21 21 23 23 23 21 21 21 22 22 22 24 24 37 37 20 20 37 37 5 5 6 6 31 31 32 32 7 7 16 16 7 7 15 15 8 8 14 14 14 14 35 35 16 16 20 20 16 16 19 19 15 15 36 36 9 9 26 26 9 9 25 25 9 9 9 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 28 28 10 10 27 27 21 21 42 42 21 21 43 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 12 12 13 13 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 20 20 20 24 24 24 24 19 19 19 19 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 25 25 25 25 26 26 26 26 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 31 32 33 34 15 16 15 16 14 18 14 18 25 26 25 26 29 38 39 29 38 39 30 40 41 30 40 41 2 17 2 17 27 28 27 28 17 18 17 18 33 34 33 34 8 18 8 18 17 35 17 35 19 36 19 36 19 20 19 20 11 18 11 18 2 10 2 10 11 17 11 17 27 42 27 42 28 43 28 43 1 46 47 1 46 47 1 46 47 48 49 50 48 49 50 48 49 50 25 44 25 44 26 45 26 45 24 44 24 44 24 45 24 -120.3268 22.5097 -15.3128 126.4848 -148.6996 34.7967 -55.2019 128.2944 177.3646 -4.0159 -3.5357 175.0837 5.8899 -174.5036 -177.6577 1.9488 -87.0004 152.7737 35.5711 96.3888 -23.8371 -141.0396 -83.4352 155.3856 40.5031 93.1668 -28.0125 -142.895 -1.8084 -179.627 179.7607 1.9421 1.1053 -178.9022 179.516 -0.4916 -155.7856 24.1893 26.7495 -153.2757 148.8469 -0.3657 -0.2926 -149.5052 0.6098 -177.9683 177.1629 -1.4151 176.6464 -5.556 -0.1921 177.6056 -176.3562 2.6373 2.3206 -178.6859 0.9059 176.5019 -176.9537 -1.3576 179.9332 -0.04 5.5998 -174.3734 -14.196 163.7377 160.3333 -21.733 178.4569 -1.5662 -0.5258 179.451 179.7178 0.2132 0.0955 -179.409 -179.4526 0.998 0.1716 -179.3778 179.6805 62.2671 -63.2775 -60.2198 -177.6332 56.8222 56.6303 -60.7831 173.6723 -179.6586 60.0286 -59.9617 -59.3909 -179.7037 60.306 56.9731 -63.3397 176.67 -179.8681 -0.2418 0.1395 179.7658 -179.8673 0.0592 0.1257 -179.9479 -0.2521 -179.8725 179.2671 -0.3533 -0.285 179.7883 179.2753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 458.1377999999997 AuxInfo=1/0/N:30,23,27,28,25,26,29,22,12,13,16,18,24,21,17,19,14,15,20,1,10,9,7,11,8,2,5,6,3,4/E:(3,4)(5,6)(9,10)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1,28.1,29.1,30.1/rA:50BrO1O1O1O1O1NNNNNCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;;s5s6;s7;s7s12;s7;s8s14;s14;s16;s15;s11s17s18;s2s10s17;s9;s9;s9;s10;s21;s21;s24s25;s24s26;s1s22;s23;s12;s12;s13;s13;s16;s18;s10;s22;s22;s23;s23;s25;s26;s27;s28;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.293785 0.000000 15.376039 7.174113 0.000000 15.152943 6.897316 2.161273 0.000000 11.971903 4.875454 4.954530 6.054157 0.000000 10.452829 3.939671 5.972956 6.927845 2.163204 0.000000 13.091797 5.251782 4.080020 2.901526 6.346587 6.306219 0.000000 14.671517 6.404838 1.216624 1.219210 5.030746 5.888920 3.008128 0.000000 4.204264 6.523453 12.766204 13.017546 9.265685 7.372620 11.043770 12.289232 0.000000 8.558988 2.315064 7.103607 7.408397 4.470614 2.664291 5.739200 6.621122 5.678066 0.000000 11.199075 3.979214 4.986705 5.923613 1.214757 1.221367 5.676521 4.896894 8.383920 3.315938 0.000000 12.848641 5.443595 5.436434 3.890631 7.447270 7.315233 1.488841 4.292027 11.222942 6.326839 6.743716 0.000000 14.126929 6.337821 4.425465 2.619063 7.352667 7.593222 1.486003 3.303451 12.345725 7.115572 6.839738 1.519166 0.000000 12.423601 4.298872 3.557881 2.903400 4.965866 4.996329 1.397268 2.549302 10.230923 4.721767 4.303498 2.569395 2.600435 0.000000 13.212212 4.970461 2.298922 2.315414 4.150184 4.669009 2.476605 1.476874 10.823631 5.166305 3.757675 3.793555 3.330917 1.419581 0.000000 11.010522 2.956255 4.709254 4.280911 4.680393 4.239964 2.421002 3.823452 8.836846 3.436599 3.791816 3.110416 3.705959 1.425599 2.438750 0.000000 10.446768 2.373646 4.938725 5.007062 3.538886 2.906725 3.691758 4.293794 8.036940 2.458964 2.542273 4.484655 4.963539 2.452360 2.819421 1.382845 0.000000 12.736434 4.638730 2.731971 3.491178 2.767380 3.466272 3.733452 2.451139 10.161811 4.550518 2.451732 4.993175 4.703468 2.447231 1.404354 2.795281 2.435522 0.000000 11.398098 3.484076 4.110338 4.689541 2.304368 2.311167 4.204568 3.750220 8.785391 3.232392 1.478654 5.276225 5.375661 2.826938 2.432045 2.416384 1.415093 1.396191 0.000000 8.929447 1.217808 6.453009 6.470459 4.151633 2.954430 4.876213 5.810798 6.593114 1.387303 3.092774 5.366960 6.134585 3.805506 4.337216 2.463118 1.525852 3.864994 2.606047 0.000000 5.049031 5.217463 11.352560 11.604569 7.991696 6.068475 9.657772 10.870496 1.422538 4.258505 7.055401 9.894530 10.976426 8.822723 9.405883 7.436566 6.626821 8.759875 7.390715 5.200920 0.000000 2.872251 6.986631 13.629244 13.672388 10.289106 8.476854 11.560318 13.046345 1.491627 6.548452 9.396101 11.552459 12.778112 10.847078 11.570186 9.427568 8.767806 11.023597 9.658502 7.274232 2.500520 0.000000 5.143528 7.712394 13.507534 13.922149 10.001742 8.017961 11.959493 13.123758 1.490145 6.526936 9.125621 12.231840 13.320892 11.151800 11.683567 9.799841 8.968238 10.973344 9.619433 7.611072 2.503972 2.498415 0.000000 7.260147 2.911665 8.540616 8.814786 5.537129 3.619543 7.017765 8.054300 4.238289 1.440837 4.471933 7.445177 8.371810 6.079365 6.593274 4.731031 3.836211 5.961924 4.611638 2.501087 2.819082 5.133820 5.136346 0.000000 4.862514 4.149972 10.774918 10.799630 7.635556 5.871062 8.789636 10.171408 2.467964 3.756570 6.681212 8.886376 10.025145 7.999920 8.694567 6.579792 5.887603 8.167497 6.814844 4.388111 1.413586 2.887362 3.797349 2.420787 0.000000 6.424617 5.247512 10.623044 11.107600 7.230829 5.186997 9.307031 10.268009 2.463072 3.719308 6.287637 9.745752 10.701881 8.403712 8.840939 7.095170 6.172439 8.094870 6.752197 4.908749 1.416838 3.798582 2.891847 2.424106 2.432041 0.000000 6.090967 2.826816 9.408198 9.409456 6.474820 4.773148 7.454104 8.785008 3.740987 2.493540 5.473456 7.618352 8.698350 6.621928 7.308232 5.203332 4.503144 6.811695 5.477325 3.002933 2.440674 4.277270 4.938714 1.403856 1.391959 2.804236 0.000000 7.396094 4.280089 9.236257 9.764419 5.991809 3.900386 8.061529 8.899404 3.734036 2.438436 4.985505 8.609369 9.474240 7.107752 7.484459 5.844625 4.871946 6.726313 5.400695 3.724458 2.438772 4.935908 4.277746 1.408922 2.800620 1.389020 2.434234 0.000000 1.965465 7.205592 14.058047 14.063323 10.423599 8.810686 12.120387 13.460503 2.431160 7.099289 9.654786 12.085301 13.273174 11.327445 11.989276 9.905603 9.175964 11.380176 10.003120 7.652965 3.327657 1.530098 3.492424 5.728861 3.448886 4.621768 4.759503 5.664389 0.000000 5.899250 8.158585 13.674970 14.059188 10.608753 8.518915 11.916800 13.282176 2.533436 6.819698 9.631637 12.158334 13.292661 11.244580 11.865225 9.931189 9.243453 11.273488 9.976823 7.968433 3.189894 3.195392 1.527978 5.514507 4.366952 3.403807 5.395634 4.648043 4.533787 0.000000 12.910333 5.954888 6.209555 4.761499 8.259963 7.909353 2.195237 5.134284 11.294014 6.669594 7.462483 1.097248 2.282301 3.374124 4.642009 3.744457 5.118445 5.815520 6.014968 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1.404247 2.826621 0.000000 7.465041 4.352172 9.427361 9.967455 5.858275 3.726757 8.462898 9.042833 3.754452 2.420151 4.852690 8.912520 9.785549 7.383749 7.640473 6.084516 4.890785 6.737722 5.337148 3.738110 2.466953 4.975723 4.326068 1.422938 2.807013 1.401020 2.443610 0.000000 2.034029 7.385281 14.230164 14.281153 11.004166 9.143009 12.118303 13.595729 2.474435 7.078352 10.036331 11.916026 13.172486 11.419267 12.127810 10.006092 9.269356 11.547808 10.181455 7.754497 3.295614 1.541665 3.380791 5.732799 3.448665 4.590765 4.760419 5.635196 0.000000 6.141658 8.437123 14.072386 14.533859 10.399429 8.247738 12.825821 13.672893 2.531381 7.035576 9.488665 13.088367 14.164146 11.894651 12.275436 10.543437 9.502490 11.419580 10.038865 8.210024 3.330092 3.402353 1.546792 5.748731 4.625073 3.458409 5.672380 4.761704 4.613632 0.000000 12.739571 5.123481 6.494419 4.639150 8.278942 8.091416 2.189292 5.200726 11.551637 6.976727 7.473580 1.094873 2.285030 3.352411 4.663586 3.704920 5.092748 5.809110 6.010975 5.651810 10.305526 11.792254 12.807810 7.929568 9.110139 10.332637 7.864192 9.254228 12.062319 13.203085 0.000000 11.975017 4.299191 6.166097 4.671486 7.426818 7.380241 2.210529 4.946765 10.868823 6.239765 6.692347 1.097586 2.278335 2.916874 4.204857 3.071239 4.353579 5.185749 5.277275 4.865743 9.607746 11.144172 12.124537 7.198177 8.402178 9.635353 7.130330 8.549132 11.222368 12.710499 1.853855 0.000000 14.289273 6.197349 4.573692 2.848011 7.237970 7.919566 2.200661 3.472624 12.820999 7.610690 6.895270 2.272975 1.095819 2.987807 3.528521 4.065237 5.249634 4.787070 5.528464 6.323619 11.483725 13.278227 13.955925 8.813980 10.422499 11.261481 9.066902 10.020500 13.365286 14.512296 3.184264 2.577041 0.000000 14.965076 6.813696 4.969767 2.749046 8.094922 8.582649 2.178375 3.790304 13.425669 8.235882 7.647180 2.292846 1.093030 3.408666 4.044349 4.569015 5.880462 5.439341 6.225641 6.958207 12.092841 13.851455 14.572105 9.435024 11.023110 11.878173 9.674690 10.640240 14.102853 14.964131 2.620271 3.195760 1.846831 0.000000 10.553674 2.167432 5.801611 5.006258 5.741054 5.131186 2.606133 4.728000 8.753046 3.810902 4.725145 2.773266 3.817519 2.174496 3.431523 1.094861 2.121895 3.862167 3.398505 2.466896 7.423364 9.219182 9.914319 4.843059 6.358836 7.291452 5.001569 6.143372 9.523260 10.371931 3.192744 2.590292 4.267746 4.674203 0.000000 13.832124 5.865804 2.314855 3.892599 2.305605 3.784583 4.642687 2.602488 10.923872 5.337705 2.543119 5.968144 5.530660 3.441177 2.147236 3.861356 3.469387 1.093047 2.166730 4.894746 9.536954 11.920378 11.587210 6.721667 9.092058 8.674482 7.773165 7.279209 12.277550 11.931091 6.771214 6.161330 5.440261 6.099652 4.955003 0.000000 9.441799 3.226538 6.875644 7.482777 3.669708 1.633834 6.268261 6.510183 6.191952 1.041495 2.479490 6.971450 7.604261 5.060666 5.136951 3.922530 2.577717 4.190031 2.798929 2.048826 4.812319 7.247360 6.877607 2.102107 4.553756 3.953420 3.415791 2.553927 7.768754 7.244019 7.450825 6.748178 7.809743 8.429394 4.318135 4.761852 0.000000 3.090984 8.145419 14.856251 14.935129 11.583982 9.501476 12.807719 14.239952 2.110005 7.555005 10.554520 12.713477 13.988271 12.093318 12.774554 10.669784 9.888695 12.156747 10.767782 8.387960 3.368260 1.104376 2.565830 6.149728 3.954139 4.539816 5.346560 5.786636 2.173783 3.147647 12.745635 12.168528 14.317173 14.836191 10.213236 12.864647 8.145007 0.000000 3.069891 6.609389 13.560215 13.463772 10.641592 8.585963 11.222021 12.851602 2.133680 6.356587 9.529702 11.049898 12.368866 10.596325 11.386044 9.176151 8.527567 10.896115 9.544094 7.003918 2.693274 1.104117 3.370602 5.016042 2.652418 4.072933 3.974118 5.028613 2.184785 3.984318 11.043492 10.507798 12.729773 13.202315 8.631649 11.689782 7.089958 1.770340 0.000000 4.695241 8.681001 14.730885 15.159384 10.953038 8.953816 13.333161 14.301067 2.099395 7.535414 10.095771 13.447207 14.565427 12.421653 12.863785 11.028481 10.011576 12.025668 10.616279 8.617106 3.370262 2.560325 1.105825 6.156589 4.547711 3.950165 5.805214 5.341230 3.120981 2.178870 13.635304 12.904266 14.795616 15.457165 10.785584 12.570079 7.879100 2.315227 3.584340 0.000000 5.857042 7.803541 13.308970 13.916754 9.357618 7.403416 12.303601 12.978560 2.121444 6.313954 8.573555 12.574300 13.569287 11.282337 11.575821 9.936885 8.798300 10.632060 9.234881 7.518330 2.702593 3.363401 1.105558 5.034406 4.084269 2.658516 5.056373 3.982835 3.945375 2.193582 12.855063 12.074422 13.759122 14.464683 9.844334 11.090222 6.494325 3.584466 4.219215 1.766849 0.000000 4.093209 4.646516 11.709846 11.578513 8.977642 7.071401 9.334402 10.974436 2.739270 4.650272 7.856988 9.157044 10.441140 8.695509 9.505998 7.275484 6.664081 9.065910 7.741480 5.125592 2.199589 2.594975 4.213960 3.425551 1.094136 3.446954 2.141604 3.900623 2.928830 5.051343 9.250867 8.558418 10.738307 11.323176 6.730373 9.899866 5.510303 3.637203 2.083969 4.714656 4.640490 0.000000 6.956152 6.372087 11.415601 12.070339 7.544622 5.474207 10.598668 11.111615 2.732660 4.565896 6.699783 11.019618 11.926173 9.523631 9.736182 8.226728 7.029417 8.763052 7.380832 5.870470 2.201046 4.196633 2.584667 3.435863 3.446382 1.092819 3.918936 2.145843 5.009104 2.928907 11.316287 10.633248 12.160700 12.775098 8.249287 9.203041 4.603397 4.704797 4.629921 3.628431 2.085376 4.375153 0.000000 6.406026 2.181280 9.343113 9.123199 7.086368 5.389327 6.891603 8.551231 4.650066 2.765464 5.910474 6.793915 8.018383 6.236957 7.089822 4.821271 4.308975 6.762442 5.515685 2.794478 3.467272 4.968531 5.970229 2.173155 2.173597 3.917804 1.091204 3.431523 5.254147 6.655671 6.980537 6.232567 8.316397 8.913320 4.286602 7.671704 3.789818 6.000916 4.452177 6.709050 6.083192 2.465283 5.010024 0.000000 8.495476 4.863050 8.984856 9.747209 5.171440 3.031956 8.525808 8.736264 4.631251 2.624416 4.272986 9.144203 9.871363 7.349984 7.403524 6.163532 4.858515 6.362794 5.008585 3.996266 3.453547 5.943610 4.948894 2.183359 3.903812 2.159581 3.439975 1.096818 6.614982 5.234485 9.544248 8.857958 10.080855 10.696444 6.407849 6.764524 2.298622 6.685276 6.056247 5.984040 4.446120 4.997426 2.452234 4.340925 0.000000 2.557485 6.560681 13.405920 13.430601 10.283648 8.528600 11.268407 12.757763 2.786807 6.403816 9.328220 11.040081 12.275342 10.578081 11.297694 9.181526 8.478314 10.750721 9.410186 6.978969 3.137737 2.211390 3.898364 5.137248 2.961447 4.397322 4.107948 5.230216 1.099769 5.208219 11.237760 10.302342 12.420711 13.231154 8.696099 11.496759 7.143176 3.108415 2.565755 3.851432 4.257719 2.422336 4.987571 4.499342 6.234640 0.000000 2.555284 8.154973 14.773035 14.958528 11.317215 9.505499 12.897160 14.210724 2.791750 7.647132 10.431469 12.751272 13.955379 12.129147 12.750830 10.725407 9.899945 12.083650 10.705991 8.419244 3.772128 2.209220 3.240472 6.299136 4.208548 4.875987 5.493012 6.011253 1.100575 4.597135 12.955774 12.039691 14.096451 14.909659 10.315419 12.748024 8.244669 2.525043 3.113353 2.708657 3.658886 3.873823 5.095289 6.080642 6.896422 1.807554 0.000000 6.895165 9.396570 14.744421 15.327943 10.911057 8.814373 13.730128 14.418666 3.476891 7.854891 10.084189 14.052512 15.081914 12.749667 13.046539 11.423020 10.322399 12.119796 10.751540 9.087621 4.292925 4.324861 2.192392 6.616221 5.646502 4.230368 6.658274 5.501487 5.393357 1.105601 14.195768 13.684108 15.409079 15.882201 11.313623 12.558843 7.959839 3.944168 5.005459 2.518359 2.520711 6.099975 3.480755 7.671794 5.817647 6.039165 5.188089 0.000000 6.782498 7.847103 13.201979 13.687675 9.602783 7.413676 12.062572 12.821189 2.818064 6.318163 8.673382 12.406088 13.435464 11.111915 11.449051 9.794901 8.738895 10.585101 9.228324 7.521274 3.144221 3.887313 2.201848 5.124196 4.397304 2.950187 5.234209 4.086992 5.179380 1.103583 12.517387 12.097507 13.815292 14.201510 9.678814 11.079355 6.453299 3.849992 4.261386 3.105216 2.573148 4.994116 2.413918 6.238556 4.462288 5.604724 5.304515 1.791078 0.000000 5.799689 8.749466 14.664371 14.982688 11.185209 8.988060 13.145234 14.190074 2.811549 7.567720 10.205909 13.323171 14.473427 12.299764 12.781148 10.932992 9.989774 12.013360 10.639075 8.649286 3.753869 3.223299 2.197387 6.257650 4.853630 4.173689 5.987102 5.444482 4.573996 1.104865 13.353183 12.955787 14.877331 15.245845 10.667621 12.588268 7.873616 2.708719 3.652472 2.530469 3.112406 5.083052 3.843739 6.876972 6.020431 5.297946 4.680171 1.789082 1.784969 0.000000 0.2475581 0.0371161 0.0330442 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= 312 313 313 313 313 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 24090 NPrTT= 123435 LenC2= 17370 LenP2D= 52306. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 341 RedAO= T EigKep= 2.06D-04 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 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= 314 314 314 315 315 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1396.58108579734 -1396.64645321595 -0.065367418603 -1390.67466781028 5.971785405667 -1396.68038265714 -6.005714846859 -1393.77865845574 2.901724201398 -1397.21192191938 -3.433263463643 -1397.25087124827 -0.038949328883 -1397.28352991612 -0.032658667848 -1397.28623098011 -0.002701063991 -1397.28878053211 -0.002549552006 -1397.28897469752 -0.000194165406 -1397.28901592691 -0.000041229388 -1397.28902978710 -0.000013860195 -1397.28903742660 -0.000007639498 -1397.28904410552 -0.000006678922 -1397.28904681026 -0.000002704739 -1397.28904750442 -0.000000694161 -1397.28904754448 -0.000000040058 -1397.28904755235 -0.000000007867 -1397.28904755305 -0.000000000700 -1397.28904755316 -0.000000000110 -1397.28904755321 -0.000000000054 -1397.28904755 22 1.383646894579e+03 -8.693236136244e+03 3.193701343851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 371585 IEndB= 371585 NGot= 939524096 MDV= 939285774 LenX= 939285774 LenY= 939169052 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. -7.95445664e-01 -2.18114965e+00 1.86183277e-02 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 35 8 8 8 8 8 7 7 7 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 -0.009046602 -0.000845950 -0.017791209 -0.016838959 0.018456057 -0.068393994 0.034546451 0.024708657 0.091144910 0.056743317 -0.018680089 -0.074124619 0.048169293 0.086768742 0.020763033 -0.086584843 -0.025714060 0.038710126 0.000998755 0.011885697 -0.005349684 -0.075521457 -0.001892143 -0.006924789 -0.005312693 -0.018925434 -0.003072563 -0.013465609 0.000750813 -0.001508020 0.038038536 -0.050259743 -0.048719830 -0.005244881 -0.013879401 -0.003850765 0.012263335 -0.004485269 -0.006151379 0.000492535 -0.015738166 -0.006323129 -0.014008547 0.007683058 0.004770178 0.011536869 -0.005764338 -0.008203489 -0.019816893 0.005101515 0.010036249 0.011167043 0.007717668 0.007202879 0.008283118 -0.005487903 -0.004988543 0.018357029 -0.020791972 0.067512111 -0.015800728 0.007209239 0.000828021 0.002737714 -0.001147235 0.003952172 -0.000820175 0.016291197 0.004260152 0.022019964 -0.002083022 0.005633995 -0.003978927 0.000023604 -0.002957807 -0.005824786 -0.000466338 0.004742904 0.005115459 -0.001383137 -0.013765405 0.004962245 -0.001359747 0.001329583 0.007376284 0.008382265 0.012697392 0.002121685 -0.005975047 0.001436023 0.002845773 -0.000362395 0.002069328 0.000901295 0.007524201 0.001866072 -0.008681958 -0.001484087 0.000169717 -0.004145629 -0.001834574 -0.000589772 0.001174442 0.000942026 0.001190402 -0.003060371 -0.003806727 -0.004518124 0.000745647 0.002602432 -0.008287088 0.004209320 0.004782445 0.001306267 -0.002781936 0.003590841 0.003508819 0.004810978 -0.001614332 0.000177268 -0.005269492 -0.002699110 -0.005177080 -0.000291327 0.001259525 -0.002319646 0.000523445 -0.000182722 0.001980801 -0.001740077 -0.000184084 0.004031118 0.002727153 -0.000284226 0.003312864 -0.001411235 -0.003207290 -0.000930557 -0.000699694 -0.003050383 -0.001084774 -0.003759921 -0.000321311 0.005183062 0.004640612 0.000000789 0.000658158 -0.003401559 -0.001770533 -0.005441337 0.091144910 0.021219591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1397.34211325350 -1397.34213227043 -0.000019016933 -1397.34212969695 0.000002573479 -1397.34213248135 -0.000002784398 -1397.34213252647 -0.000000045125 -1397.34213258064 -0.000000054165 -1397.34213259301 -0.000000012373 -1397.34213259400 -0.000000000989 -1397.34213259401 -0.000000000012 -1397.34213259409 -0.000000000077 -1397.34213259406 0.000000000030 -1397.34213259 11 1.382168010944e+03 -8.614089089724e+03 3.155247181826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 371585 IEndB= 371585 NGot= 939524096 MDV= 939285774 LenX= 939285774 LenY= 939169052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.234196 1.400486 1.851300 1.160455 1.190505 1.605871 1.475454 1.211694 1.267630 1.137915 1.382649 1.413232 1.416118 2.436499 2.311800 2.221066 1.836528 2.388218 2.021837 1.318559 0.722508 2.596959 1.154569 1.690370 1.823625 2.353568 1.705428 2.525152 2.338563 2.018587 1.804002 1.389100 1.375068 1.815819 2.002775 1.749365 1.911780 0.664584 1.084246 0.754197 2.262346 2.369939 1.797595 1.138569 1.930261 1.380558 1.497365 1.170914 1.229450 1.746540 1.624184 1.263933 1.381968 1.397799 1.444873 1.867577 1.710727 1.688055 1.869993 1.652331 2.207763 1.296993 1.886154 1.442416 1.461353 1.935887 1.447128 1.757359 1.350965 1.519516 1.554996 1.514926 1.689050 1.399974 1.822790 1.461812 2.131626 1.616968 1.605222 1.581487 1.701497 1.397259 1.274364 1.649815 1.561130 1.823729 1.879359 1.750949 1.485246 1.474912 1.743639 1.414385 1.569762 1.717356 1.507648 1.789208 1.672022 1.792500 1.524426 1.774722 1.750394 1.729076 1.890076 1.629264 1.784935 2.081500 1.593562 2.404789 1.904207 2.116027 2.042152 1.842912 2.026890 2.068922 2.180279 2.121520 2.298578 2.152427 2.032703 2.011302 2.336950 1.652165 1.914891 1.723387 2.121288 1.903972 1.937261 2.436662 1.674408 1.953808 1.433608 1.897002 2.093843 2.221187 1.865588 1.694873 2.463944 2.150411 1.773360 2.127652 1.974593 2.202639 1.928374 2.453622 2.383449 2.883181 2.575049 2.670454 2.328247 2.626091 2.457780 2.456000 2.392081 2.477562 2.259381 2.489392 2.175494 2.195002 2.355970 2.430450 2.459458 2.453096 2.366051 2.438264 2.355515 2.451847 2.371920 2.352597 2.247970 2.501693 2.365195 2.460674 2.477388 2.681692 2.916137 2.533781 2.659899 2.638145 2.835130 2.713891 2.710691 2.691087 2.787077 2.775225 2.966878 2.848388 2.813423 2.797599 2.814336 2.794579 2.711275 2.747692 2.805516 2.928985 2.929696 2.776001 2.618874 2.846637 2.806252 2.775183 2.662792 2.846650 2.771291 2.839328 2.807202 2.911507 2.735707 2.838939 2.658346 2.837265 2.819516 2.748421 2.814060 2.864508 3.071220 3.044268 3.441885 3.919239 2.961794 3.012191 3.004258 3.883775 4.102737 3.147674 4.376258 4.674150 4.882119 5.086053 5.335036 5.326768 3.051545 57.414007 57.410130 57.408937 57.405975 57.407885 57.411000 57.378438 57.406512 57.407478 57.401447 57.392138 57.402531 57.384904 57.388755 57.391786 57.400827 57.399817 57.384387 57.384070 80.066815 80.066705 80.070042 80.072044 80.069272 105.851288 105.850524 105.839681 105.839833 105.840680 1.382168010944D+03 PT24257.600S Thu Nov 9 20:04:54 2017 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 48 49 50 Br O O O O O N N N 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 -0.009597 -0.208712 -0.159195 -0.178640 -0.155495 -0.197321 -0.162855 0.027086 -0.175816 -0.439822 0.017783 -0.437505 -0.388461 0.334091 0.219712 -0.537240 0.202823 -0.529005 0.251901 0.085983 0.495994 -0.370951 -0.413185 0.514714 -0.376201 -0.350564 -0.368176 -0.501596 -0.703238 -0.674439 0.246499 0.253907 0.276629 0.251131 0.276836 0.305254 0.338780 0.252840 0.248898 0.226119 0.220245 0.239533 0.228162 0.294340 0.235639 0.308162 0.289522 0.224495 0.247332 0.223605 0.00000 -14.22445 -14.21729 -14.07051 -14.04377 -14.04374 -10.02033 -10.00995 -9.99833 -9.99423 -9.97502 -9.97459 -9.97448 -9.96363 -9.96292 -9.96084 -9.95903 -9.95491 -9.95429 -9.94116 -9.91842 -9.91547 -9.91260 -9.90926 -9.90548 -1.12132 -1.11297 -0.96567 -0.95834 -0.95780 -0.94934 -0.88954 -0.86815 -0.84519 -0.78719 -0.77911 -0.76208 -0.75874 -0.71908 -0.71416 -0.70087 -0.68629 -0.67292 -0.65537 -0.62349 -0.60896 -0.60329 -0.59497 -0.57743 -0.57399 -0.56111 -0.54375 -0.52978 -0.52491 -0.51122 -0.49802 -0.49353 -0.49046 -0.48448 -0.47505 -0.47111 -0.47007 -0.45883 -0.44987 -0.43725 -0.43520 -0.42562 -0.42087 -0.41832 -0.40888 -0.39943 -0.39555 -0.39322 -0.38849 -0.38014 -0.37446 -0.37376 -0.37238 -0.36821 -0.35797 -0.35297 -0.34790 -0.34347 -0.34190 -0.34115 -0.33833 -0.32527 -0.31349 -0.30862 -0.29541 -0.28271 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.21376 0.76848 1.26604 1.31786 1.06881 0.47427 0.52930 0.31020 0.02738 0.02396 0.02517 1.13250 0.85921 0.96878 0.86712 1.30021 1.04936 1.03291 0.45206 0.39172 0.24450 1.13276 0.85882 0.99137 0.93005 1.30957 1.02402 0.95257 0.42045 0.32863 0.25630 1.13274 0.85884 0.98789 0.93814 1.19799 1.02441 1.06947 0.36369 0.33178 0.30594 1.13277 0.85881 0.99316 0.93208 1.18243 0.95366 1.14838 0.35093 0.27239 0.35549 1.13268 0.85893 0.97837 0.94332 0.90713 1.19889 1.20688 0.19448 0.40909 0.42501 1.15926 0.83092 0.83224 0.74327 1.00185 1.11507 0.93819 0.14514 0.33696 0.01199 1.15965 0.83049 0.89223 0.64631 0.99507 0.96245 0.95468 0.17835 0.22343 0.13965 1.15911 0.83115 0.80806 0.73192 0.94106 1.18595 0.95795 0.04167 0.39468 0.10977 1.15915 0.83098 0.82620 0.76495 0.97349 1.10145 1.04573 0.12255 0.44621 0.17793 1.15965 0.83052 0.88995 0.65741 0.94947 0.96936 0.98946 0.11856 0.19241 0.22399 1.17431 0.81429 0.75148 0.61967 0.89726 0.97868 0.76471 0.11940 0.23078 0.07612 1.17434 0.81425 0.75722 0.60708 0.85985 0.98410 0.78271 0.07436 0.22750 0.10018 1.17438 0.81389 0.76839 0.34568 0.93261 0.78977 0.85505 -0.05141 0.07027 -0.01674 1.17430 0.81389 0.75527 0.39216 0.78279 0.89994 0.91356 -0.05881 0.10954 -0.05795 1.17431 0.81390 0.74640 0.63183 0.90024 0.81618 0.91600 0.05901 0.23034 0.22301 1.17441 0.81376 0.75173 0.53016 0.91320 0.79652 0.86424 -0.03535 0.10710 -0.05466 1.17436 0.81390 0.75570 0.61922 0.92020 0.79184 0.90926 0.20673 0.18869 0.18783 1.17431 0.81387 0.75153 0.42757 0.90069 0.85908 0.82402 -0.15217 0.11691 -0.04809 1.17446 0.81400 0.78023 0.26777 0.88067 0.77937 0.84366 0.09003 0.17486 0.06091 1.17440 0.81409 0.76593 0.31711 0.82808 0.80254 0.93853 -0.10062 0.17525 -0.18788 1.17432 0.81421 0.73480 0.64187 0.92716 0.89667 0.81597 0.19223 0.12340 0.07343 1.17432 0.81427 0.73386 0.63940 0.89031 0.90920 0.83243 0.16684 0.14019 0.09612 1.17433 0.81412 0.76058 0.31681 0.81076 0.83644 0.94181 -0.10012 0.18012 -0.19952 1.17431 0.81404 0.74460 0.55382 0.92041 0.80766 0.90877 0.04015 0.26974 0.11510 1.17431 0.81409 0.74653 0.53037 0.92236 0.80831 0.90708 0.05903 0.26057 0.11635 1.17436 0.81398 0.75132 0.57619 0.93077 0.75939 0.92911 0.05643 0.22568 0.15509 1.17435 0.81401 0.74679 0.59037 0.92614 0.78001 0.91650 0.15332 0.24203 0.15045 1.17451 0.81410 0.73356 0.79923 0.91322 0.90689 0.75279 0.28291 0.15746 0.13591 1.17425 0.81437 0.72606 0.68248 0.92854 0.88449 0.89512 0.22945 0.15140 0.17253 0.51157 0.23294 0.51004 0.23023 0.51165 0.23245 0.51165 0.21884 0.50192 0.19377 0.49578 0.17444 0.46775 0.18131 0.51353 0.23194 0.51254 0.23102 0.51629 0.25829 0.51568 0.25611 0.51747 0.24940 0.51776 0.24801 0.50527 0.18497 0.51407 0.23994 0.51058 0.18142 0.51046 0.20726 0.50844 0.27092 0.51031 0.24807 0.50975 0.26880 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 48 49 50 Br O O O O O N N N 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 -0.025246 -0.298373 -0.204540 -0.210909 -0.180090 -0.254774 -0.114880 0.017696 -0.161322 -0.448629 0.019219 -0.426690 -0.381590 0.318107 0.275325 -0.511218 0.138874 -0.567731 0.332269 0.134034 0.472565 -0.394065 -0.396951 0.464679 -0.348587 -0.338992 -0.372317 -0.493973 -0.670582 -0.658689 0.255496 0.259730 0.255895 0.269505 0.304317 0.329786 0.350932 0.254530 0.256438 0.225416 0.228211 0.233133 0.234238 0.309755 0.245993 0.308003 0.282280 0.220647 0.241621 0.221456 0.00000 -1.75398098e+00 -7.33169506e-01 -9.02901021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4582 -1.8635 -2.2949 5.3493 -182.8789 -186.9599 -188.3915 -9.0114 -52.3493 -1.0897 3.1979 -0.8831 -2.3147 -9.0114 -52.3493 -1.0897 -72.6054 212.6988 14.3141 115.4769 48.6166 34.2117 177.9042 32.0096 -15.0226 9.8616 -29912.8932 -1035.5669 -4202.0676 -80.0778 -3271.5160 -64.2309 -432.9919 -1291.5688 -450.7914 -4816.3180 -5530.5495 -851.1234 -70.2428 -351.6735 -154.1735 0 -1397.3421326 5.08E-9 2.144E-5 2.3775341,-0.6565899,-1.7209441,-6.6997456,-38.9204014,-0.8101814 C01 [X(C19H20Br1N5O5)] -1.753981 -0.7331695 -0.902901 @ 0.000008758 -0.000002687 0.000007912 -0.000014558 -0.000015183 -0.000050777 -0.000011934 0.000005948 0.000012257 0.000007808 0.000006406 -0.000012550 -0.000041102 -0.000065251 -0.000049383 -0.000017457 0.000010362 0.000022268 -0.000026238 0.000039611 -0.000000343 0.000012602 -0.000020315 0.000011617 0.000030023 0.000005348 -0.000016459 0.000008660 -0.000045983 -0.000015798 0.000049336 0.000085112 0.000052219 0.000016944 -0.000016965 0.000029530 -0.000024787 0.000007165 0.000009819 0.000066312 -0.000023263 0.000001188 -0.000053384 0.000009106 -0.000018569 -0.000037367 -0.000005738 -0.000006466 -0.000018945 0.000018561 -0.000000835 -0.000009163 0.000026916 0.000036054 0.000056174 -0.000047984 -0.000049037 0.000002008 0.000028790 0.000062048 -0.000001325 0.000019295 -0.000002012 0.000015007 -0.000016720 0.000019388 -0.000026910 0.000003680 0.000017782 -0.000035647 0.000024784 -0.000009986 -0.000020711 0.000003023 -0.000001135 -0.000009696 -0.000006652 -0.000003550 0.000020097 -0.000022438 0.000010710 0.000018706 0.000001981 -0.000002249 -0.000014610 -0.000005642 -0.000019431 0.000008111 0.000012585 -0.000003167 -0.000000974 0.000000308 -0.000002366 0.000004951 0.000003172 -0.000005693 0.000011609 -0.000002849 -0.000003224 0.000000635 -0.000006499 -0.000000676 0.000006141 -0.000004915 0.000007684 0.000006404 0.000001299 0.000001871 0.000014286 0.000002607 0.000008502 0.000000725 0.000008044 -0.000001960 0.000016301 -0.000008908 -0.000009817 -0.000004862 0.000004717 -0.000002626 0.000006103 -0.000010052 -0.000010921 -0.000004554 -0.000018219 0.000001838 -0.000001671 -0.000009543 0.000001808 -0.000000699 0.000009426 -0.000005536 -0.000004648 0.000003262 -0.000002793 -0.000009911 0.000009274 -0.000005724 0.000004932 0.000005537 0.000003628 -0.000001986 -0.000001222 -0.000007204 0.000002145 0.000001928 0.000003276 -0.000001638 -0.000001217 -0.000001112 458.1377999999997 AuxInfo=1/0/N:30,23,27,28,25,26,29,22,12,13,16,18,24,21,17,19,14,15,20,1,10,9,7,11,8,2,5,6,3,4/E:(3,4)(5,6)(9,10)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1,28.1,29.1,30.1/rA:50BrO1O1O1O1O1NNNNNCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;;s5s6;s7;s7s12;s7;s8s14;s14;s16;s15;s11s17s18;s2s10s17;s9;s9;s9;s10;s21;s21;s24s25;s24s26;s1s22;s23;s12;s12;s13;s13;s16;s18;s10;s22;s22;s23;s23;s25;s26;s27;s28;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000208711 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H20BrN5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 458.1377999999997 0 1 AuxInfo=1/0/N:30,23,27,28,25,26,29,22,12,13,16,18,24,21,17,19,14,15,20,1,10,9,7,11,8,2,5,6,3,4/E:(3,4)(5,6)(9,10)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1,28.1,29.1,30.1/rA:50BrO1O1O1O1O1NNNNNCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;;s5s6;s7;s7s12;s7;s8s14;s14;s16;s15;s11s17s18;s2s10s17;s9;s9;s9;s10;s21;s21;s24s25;s24s26;s1s22;s23;s12;s12;s13;s13;s16;s18;s10;s22;s22;s23;s23;s25;s26;s27;s28;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1424.inp" -scrdir="/scratch/" chk=000208711-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 000208711 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 79 16 16 16 16 16 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000042 0.081748 0.024286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.331323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2679.3318341039 341 795 341 108 108 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 50 50 50 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 0 0 0 458.1377999999997 AuxInfo=1/0/N:30,23,27,28,25,26,29,22,12,13,16,18,24,21,17,19,14,15,20,1,10,9,7,11,8,2,5,6,3,4/E:(3,4)(5,6)(9,10)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1,28.1,29.1,30.1/rA:50BrO1O1O1O1O1NNNNNCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;;s5s6;s7;s7s12;s7;s8s14;s14;s16;s15;s11s17s18;s2s10s17;s9;s9;s9;s10;s21;s21;s24s25;s24s26;s1s22;s23;s12;s12;s13;s13;s16;s18;s10;s22;s22;s23;s23;s25;s26;s27;s28;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.520038 0.000000 15.651814 7.307244 0.000000 15.468934 6.959100 2.278973 0.000000 12.740675 5.790316 4.552125 6.140686 0.000000 10.905333 4.551966 6.055067 7.126730 2.264270 0.000000 13.112392 4.750737 4.347554 2.759956 6.343717 6.533348 0.000000 14.907324 6.437118 1.293902 1.296059 4.866014 5.987861 3.062052 0.000000 4.289908 6.655755 12.993583 13.255921 9.531975 7.471281 11.320574 12.466953 0.000000 8.644055 2.337826 7.308258 7.631021 4.487380 2.637746 6.059189 6.778024 5.698755 0.000000 11.724419 4.628347 4.835728 6.013791 1.288889 1.309299 5.705719 4.824958 8.546559 3.272731 0.000000 12.705442 4.786976 5.712983 3.978455 7.483809 7.494309 1.475246 4.435241 11.393316 6.557558 6.766510 0.000000 14.064278 5.901999 4.731233 2.759587 7.370130 7.814822 1.466624 3.497275 12.548385 7.371949 6.885335 1.542803 0.000000 12.584610 4.071100 3.712533 2.890616 4.991360 5.198053 1.372091 2.568293 10.468917 4.977834 4.335308 2.593771 2.640493 0.000000 13.447659 4.995865 2.375510 2.380327 4.075337 4.811771 2.504752 1.471906 11.011113 5.334474 3.728467 3.869726 3.439771 1.441317 0.000000 11.190724 2.670874 4.807508 4.303368 4.769047 4.418271 2.396595 3.821754 9.058992 3.671003 3.831030 3.096390 3.718296 1.425803 2.434885 0.000000 10.646641 2.423121 5.052349 5.152723 3.719039 3.055049 3.727253 4.359912 8.128781 2.499125 2.622077 4.490926 5.030331 2.522516 2.891791 1.406972 0.000000 13.021665 4.863628 2.715002 3.619149 2.686207 3.569301 3.750574 2.444942 10.281087 4.603216 2.398049 5.024709 4.780054 2.459042 1.401778 2.768344 2.481179 0.000000 11.701221 3.807675 4.123249 4.834219 2.378317 2.411542 4.240640 3.769161 8.875769 3.215093 1.473654 5.300052 5.449285 2.872840 2.463775 2.418833 1.452182 1.410138 0.000000 9.118507 1.278687 6.587417 6.598016 4.611985 3.282423 4.794553 5.878510 6.680069 1.374303 3.404824 5.203532 6.068494 3.808412 4.406882 2.426676 1.538584 3.975495 2.746976 0.000000 5.108369 5.344275 11.590697 11.857529 8.217062 6.151551 9.969092 11.060697 1.406738 4.292351 7.192105 10.104881 11.214562 9.084375 9.605864 7.681297 6.725934 8.878918 7.475366 5.290228 0.000000 2.944537 7.122526 13.892565 13.955216 10.679241 8.644872 11.821583 13.263239 1.471727 6.605922 9.642761 11.718317 12.980541 11.102408 11.793632 9.676824 8.905565 11.193792 9.809352 7.392173 2.509952 0.000000 5.144205 7.853551 13.748492 14.200238 9.997821 7.946627 12.431544 13.331017 1.479633 6.575342 9.114656 12.615584 13.700618 11.493397 11.902940 10.112678 9.067422 11.050441 9.643670 7.705743 2.519871 2.515713 0.000000 7.359397 2.949791 8.722275 9.004823 5.659066 3.655002 7.271579 8.183164 4.285939 1.415531 4.516357 7.602682 8.559479 6.283126 6.731820 4.915157 3.863777 6.014305 4.619271 2.505860 2.879218 5.206904 5.215037 0.000000 4.948904 4.242873 10.999727 11.035599 8.049774 6.079156 8.953538 10.343982 2.478754 3.777336 6.941013 8.945328 10.137346 8.187075 8.873036 6.762583 5.988602 8.315619 6.951332 4.467673 1.431092 2.928258 3.840242 2.451711 0.000000 6.489538 5.350432 10.826815 11.327810 7.181283 5.077329 9.709533 10.426896 2.473854 3.720974 6.227096 10.051521 11.015477 8.688016 9.012724 7.347841 6.218792 8.133352 6.729683 4.954310 1.432303 3.826572 2.925334 2.461300 2.441958 0.000000 6.179929 2.888309 9.625255 9.632967 6.898452 5.010495 7.582633 8.946628 3.767479 2.513367 5.743238 7.642212 8.784225 6.787020 7.475245 5.363783 4.596674 6.957632 5.616085 3.068647 2.479305 4.331641 4.998815 1.422554 1.404247 2.826621 0.000000 7.465040 4.352172 9.427361 9.967455 5.858276 3.726758 8.462898 9.042834 3.754451 2.420151 4.852690 8.912520 9.785549 7.383749 7.640473 6.084517 4.890786 6.737722 5.337149 3.738111 2.466953 4.975723 4.326067 1.422939 2.807013 1.401019 2.443611 0.000000 2.034028 7.385282 14.230164 14.281153 11.004167 9.143010 12.118304 13.595730 2.474436 7.078353 10.036331 11.916026 13.172486 11.419267 12.127810 10.006093 9.269356 11.547809 10.181456 7.754498 3.295614 1.541666 3.380792 5.732800 3.448666 4.590766 4.760420 5.635196 0.000000 6.141658 8.437123 14.072385 14.533858 10.399429 8.247738 12.825820 13.672893 2.531382 7.035575 9.488664 13.088366 14.164146 11.894650 12.275435 10.543437 9.502490 11.419580 10.038866 8.210025 3.330092 3.402354 1.546792 5.748731 4.625073 3.458409 5.672380 4.761703 4.613633 0.000000 12.739571 5.123481 6.494419 4.639150 8.278942 8.091416 2.189292 5.200726 11.551636 6.976728 7.473580 1.094873 2.285030 3.352411 4.663586 3.704920 5.092748 5.809110 6.010975 5.651810 10.305526 11.792254 12.807810 7.929568 9.110139 10.332637 7.864192 9.254228 12.062320 13.203085 0.000000 11.975017 4.299191 6.166097 4.671486 7.426817 7.380240 2.210529 4.946765 10.868823 6.239765 6.692346 1.097586 2.278336 2.916874 4.204857 3.071239 4.353578 5.185748 5.277274 4.865742 9.607745 11.144171 12.124536 7.198176 8.402178 9.635352 7.130329 8.549132 11.222368 12.710499 1.853855 0.000000 14.289272 6.197349 4.573692 2.848011 7.237970 7.919566 2.200660 3.472624 12.820999 7.610691 6.895270 2.272975 1.095819 2.987808 3.528521 4.065236 5.249634 4.787070 5.528464 6.323618 11.483724 13.278227 13.955925 8.813980 10.422499 11.261480 9.066902 10.020501 13.365286 14.512296 3.184263 2.577041 0.000000 14.965076 6.813695 4.969767 2.749046 8.094921 8.582648 2.178375 3.790304 13.425668 8.235882 7.647180 2.292847 1.093029 3.408666 4.044348 4.569014 5.880461 5.439340 6.225640 6.958206 12.092840 13.851455 14.572104 9.435024 11.023110 11.878172 9.674689 10.640240 14.102853 14.964131 2.620271 3.195761 1.846831 0.000000 10.553673 2.167432 5.801611 5.006258 5.741054 5.131185 2.606133 4.728001 8.753045 3.810903 4.725145 2.773266 3.817520 2.174496 3.431523 1.094861 2.121894 3.862166 3.398504 2.466896 7.423364 9.219182 9.914319 4.843059 6.358836 7.291452 5.001569 6.143372 9.523261 10.371931 3.192745 2.590292 4.267747 4.674203 0.000000 13.832123 5.865803 2.314855 3.892599 2.305605 3.784582 4.642687 2.602489 10.923871 5.337705 2.543119 5.968144 5.530660 3.441176 2.147236 3.861355 3.469387 1.093047 2.166730 4.894745 9.536954 11.920377 11.587210 6.721667 9.092057 8.674481 7.773164 7.279209 12.277551 11.931090 6.771214 6.161330 5.440261 6.099652 4.955003 0.000000 9.441798 3.226538 6.875644 7.482777 3.669709 1.633835 6.268261 6.510184 6.191951 1.041495 2.479490 6.971450 7.604261 5.060665 5.136951 3.922531 2.577717 4.190031 2.798930 2.048826 4.812319 7.247359 6.877607 2.102106 4.553755 3.953419 3.415790 2.553928 7.768754 7.244018 7.450825 6.748177 7.809743 8.429394 4.318135 4.761852 0.000000 3.090984 8.145419 14.856250 14.935129 11.583982 9.501476 12.807719 14.239953 2.110005 7.555005 10.554519 12.713477 13.988271 12.093318 12.774553 10.669784 9.888694 12.156746 10.767783 8.387960 3.368260 1.104376 2.565829 6.149729 3.954139 4.539816 5.346560 5.786635 2.173783 3.147647 12.745635 12.168528 14.317173 14.836191 10.213236 12.864647 8.145006 0.000000 3.069890 6.609389 13.560215 13.463773 10.641592 8.585963 11.222021 12.851603 2.133680 6.356587 9.529702 11.049898 12.368867 10.596325 11.386044 9.176151 8.527567 10.896115 9.544095 7.003919 2.693275 1.104117 3.370602 5.016042 2.652418 4.072934 3.974118 5.028614 2.184786 3.984319 11.043492 10.507798 12.729773 13.202315 8.631649 11.689783 7.089958 1.770340 0.000000 4.695241 8.681001 14.730885 15.159384 10.953039 8.953816 13.333161 14.301067 2.099395 7.535414 10.095771 13.447207 14.565427 12.421653 12.863784 11.028481 10.011575 12.025667 10.616279 8.617106 3.370262 2.560324 1.105825 6.156589 4.547710 3.950165 5.805214 5.341230 3.120981 2.178870 13.635303 12.904265 14.795616 15.457165 10.785584 12.570079 7.879099 2.315226 3.584339 0.000000 5.857042 7.803540 13.308969 13.916753 9.357618 7.403416 12.303601 12.978559 2.121444 6.313953 8.573555 12.574299 13.569287 11.282336 11.575821 9.936885 8.798300 10.632059 9.234881 7.518330 2.702593 3.363401 1.105558 5.034405 4.084268 2.658516 5.056373 3.982834 3.945375 2.193582 12.855062 12.074421 13.759121 14.464682 9.844333 11.090221 6.494324 3.584465 4.219214 1.766849 0.000000 4.093208 4.646516 11.709845 11.578513 8.977642 7.071402 9.334402 10.974437 2.739269 4.650272 7.856987 9.157044 10.441141 8.695510 9.505998 7.275485 6.664080 9.065910 7.741480 5.125592 2.199588 2.594974 4.213960 3.425552 1.094136 3.446954 2.141604 3.900622 2.928830 5.051343 9.250868 8.558417 10.738307 11.323176 6.730373 9.899865 5.510303 3.637203 2.083969 4.714656 4.640489 0.000000 6.956151 6.372087 11.415601 12.070339 7.544623 5.474207 10.598668 11.111615 2.732660 4.565896 6.699782 11.019618 11.926173 9.523631 9.736182 8.226728 7.029417 8.763052 7.380832 5.870471 2.201046 4.196633 2.584667 3.435864 3.446382 1.092819 3.918936 2.145843 5.009105 2.928907 11.316287 10.633247 12.160700 12.775098 8.249286 9.203040 4.603397 4.704796 4.629921 3.628431 2.085375 4.375153 0.000000 6.406026 2.181280 9.343113 9.123199 7.086368 5.389327 6.891603 8.551231 4.650066 2.765465 5.910473 6.793915 8.018383 6.236957 7.089822 4.821271 4.308974 6.762441 5.515685 2.794478 3.467272 4.968532 5.970229 2.173156 2.173597 3.917804 1.091204 3.431523 5.254148 6.655671 6.980536 6.232566 8.316396 8.913320 4.286602 7.671703 3.789817 6.000917 4.452177 6.709049 6.083192 2.465284 5.010024 0.000000 8.495476 4.863050 8.984855 9.747209 5.171440 3.031957 8.525808 8.736264 4.631251 2.624416 4.272985 9.144203 9.871363 7.349983 7.403523 6.163532 4.858514 6.362794 5.008585 3.996267 3.453547 5.943610 4.948894 2.183359 3.903812 2.159581 3.439975 1.096818 6.614982 5.234485 9.544248 8.857957 10.080855 10.696444 6.407849 6.764523 2.298622 6.685276 6.056247 5.984040 4.446120 4.997426 2.452234 4.340925 0.000000 2.557485 6.560682 13.405920 13.430601 10.283649 8.528600 11.268407 12.757763 2.786807 6.403816 9.328220 11.040081 12.275343 10.578081 11.297694 9.181526 8.478314 10.750721 9.410186 6.978970 3.137737 2.211390 3.898364 5.137249 2.961447 4.397323 4.107949 5.230216 1.099768 5.208219 11.237761 10.302342 12.420712 13.231155 8.696100 11.496760 7.143176 3.108415 2.565755 3.851432 4.257719 2.422336 4.987571 4.499343 6.234641 0.000000 2.555284 8.154972 14.773034 14.958528 11.317214 9.505499 12.897160 14.210724 2.791750 7.647131 10.431468 12.751271 13.955378 12.129146 12.750829 10.725407 9.899944 12.083650 10.705990 8.419244 3.772128 2.209219 3.240472 6.299136 4.208547 4.875987 5.493012 6.011253 1.100574 4.597135 12.955773 12.039690 14.096451 14.909658 10.315418 12.748023 8.244669 2.525043 3.113353 2.708657 3.658886 3.873822 5.095289 6.080642 6.896421 1.807553 0.000000 6.895164 9.396570 14.744421 15.327943 10.911057 8.814374 13.730128 14.418667 3.476892 7.854891 10.084189 14.052512 15.081914 12.749667 13.046539 11.423021 10.322399 12.119796 10.751541 9.087621 4.292925 4.324861 2.192392 6.616222 5.646501 4.230368 6.658274 5.501486 5.393357 1.105601 14.195768 13.684108 15.409079 15.882200 11.313623 12.558843 7.959838 3.944168 5.005459 2.518359 2.520711 6.099975 3.480755 7.671794 5.817647 6.039165 5.188089 0.000000 6.782497 7.847103 13.201979 13.687675 9.602783 7.413677 12.062572 12.821190 2.818064 6.318163 8.673382 12.406088 13.435464 11.111915 11.449051 9.794902 8.738895 10.585101 9.228324 7.521275 3.144221 3.887313 2.201847 5.124197 4.397304 2.950187 5.234209 4.086992 5.179380 1.103582 12.517387 12.097507 13.815292 14.201510 9.678814 11.079355 6.453300 3.849991 4.261385 3.105216 2.573147 4.994115 2.413918 6.238556 4.462289 5.604724 5.304515 1.791078 0.000000 5.799689 8.749467 14.664370 14.982689 11.185210 8.988061 13.145235 14.190075 2.811550 7.567720 10.205909 13.323171 14.473427 12.299764 12.781148 10.932993 9.989774 12.013360 10.639075 8.649286 3.753870 3.223299 2.197387 6.257651 4.853631 4.173690 5.987102 5.444482 4.573997 1.104865 13.353184 12.955787 14.877331 15.245845 10.667621 12.588268 7.873616 2.708719 3.652472 2.530469 3.112406 5.083052 3.843739 6.876972 6.020431 5.297947 4.680171 1.789081 1.784968 0.000000 C19H20BrN5O5 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 0 0 0 458.1377999999997 AuxInfo=1/0/N:30,23,27,28,25,26,29,22,12,13,16,18,24,21,17,19,14,15,20,1,10,9,7,11,8,2,5,6,3,4/E:(3,4)(5,6)(9,10)(27,28)(29,30)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1,27.1,28.1,29.1,30.1/rA:50BrO1O1O1O1O1NNNNNCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;;s5s6;s7;s7s12;s7;s8s14;s14;s16;s15;s11s17s18;s2s10s17;s9;s9;s9;s10;s21;s21;s24s25;s24s26;s1s22;s23;s12;s12;s13;s13;s16;s18;s10;s22;s22;s23;s23;s25;s26;s27;s28;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2475581 0.0371161 0.0330442 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= 24090 NPrTT= 123435 LenC2= 17370 LenP2D= 52306. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 341 RedAO= T EigKep= 2.06D-04 NBF= 341 NBsUse= 341 1.00D-06 EigRej= -1.00D+00 NBFU= 341 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= 313 314 314 314 315 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1396.58987002144 -1396.66595904636 -0.076089024921 -1390.39623469414 6.269724352224 -1396.63028175545 -6.234047061314 -1394.37029944668 2.259982308776 -1397.29786316967 -2.927563722990 -1397.24174884470 0.056114324967 -1397.24952847555 -0.007779630851 -1397.33924303539 -0.089714559836 -1397.34170049457 -0.002457459185 -1397.34200893214 -0.000308437569 -1397.34205866000 -0.000049727856 -1397.34212300155 -0.000064341547 -1397.34213282059 -0.000009819043 -1397.34213364721 -0.000000826625 -1397.34213392959 -0.000000282379 -1397.34213426816 -0.000000338564 -1397.34213443259 -0.000000164430 -1397.34213462047 -0.000000187883 -1397.34213463804 -0.000000017570 -1397.34213463990 -0.000000001856 -1397.34213464013 -0.000000000228 -1397.34213464016 -0.000000000036 -1397.34213464 23 1.382168018119e+03 -8.614089060829e+03 3.155247073966e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 372145 IEndB= 372145 NGot= 939524096 MDV= 939285214 LenX= 939285214 LenY= 939168492 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523251 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= 580000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 152 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 1.51D+04 9.70D+01. AX will form 152 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 2.45D+03 1.00D+01. 150 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 7.54D+00 2.89D-01. 150 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 7.34D-03 5.41D-03. 112 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 1.52D-06 7.94D-05. 26 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 1.85D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 3.62D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.71D-13 Solved reduced A of dimension 743 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 482.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 933.862 -69.124 363.634 26.700 30.363 150.562 2315.253 -262.521 944.399 104.290 157.763 293.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9147.300S Thu Nov 9 20:43:18 2017 -18.81422 -18.81293 -18.80296 -18.80218 -18.74339 -14.22445 -14.21729 -14.07051 -14.04378 -14.04375 -10.02034 -10.00996 -9.99833 -9.99424 -9.97502 -9.97459 -9.97448 -9.96362 -9.96292 -9.96084 -9.95903 -9.95490 -9.95429 -9.94116 -9.91842 -9.91547 -9.91260 -9.90926 -9.90547 -1.12132 -1.11297 -0.96568 -0.95834 -0.95780 -0.94934 -0.88954 -0.86816 -0.84519 -0.78719 -0.77911 -0.76207 -0.75874 -0.71908 -0.71416 -0.70087 -0.68629 -0.67292 -0.65537 -0.62350 -0.60896 -0.60330 -0.59497 -0.57743 -0.57399 -0.56111 -0.54375 -0.52978 -0.52491 -0.51123 -0.49802 -0.49353 -0.49046 -0.48448 -0.47505 -0.47111 -0.47008 -0.45882 -0.44987 -0.43725 -0.43520 -0.42562 -0.42088 -0.41832 -0.40888 -0.39943 -0.39555 -0.39322 -0.38849 -0.38014 -0.37446 -0.37376 -0.37237 -0.36822 -0.35797 -0.35297 -0.34789 -0.34347 -0.34190 -0.34114 -0.33833 -0.32527 -0.31350 -0.30862 -0.29541 -0.28272 -0.27722 -0.27227 -0.26825 -0.26183 -0.25332 -0.25287 -0.24977 -0.24091 -0.23686 -0.23557 -0.22672 -0.21683 -0.17400 -0.15115 -0.14523 -0.08428 -0.06608 -0.06411 -0.04680 -0.03196 0.00398 0.01861 0.02988 0.03021 0.03045 0.03846 0.04273 0.06043 0.06664 0.07296 0.07441 0.07765 0.07941 0.08374 0.08541 0.09364 0.10568 0.10765 0.11353 0.11434 0.12415 0.12623 0.13211 0.13552 0.13806 0.14299 0.14444 0.14845 0.15126 0.15633 0.16485 0.16815 0.16960 0.17344 0.17931 0.18128 0.18460 0.18979 0.19081 0.20178 0.20670 0.21492 0.21776 0.22305 0.22633 0.22683 0.22773 0.23305 0.23805 0.24218 0.24725 0.24897 0.25735 0.26257 0.26383 0.27359 0.27619 0.27695 0.28285 0.28738 0.29124 0.29613 0.30334 0.30672 0.31220 0.31466 0.32020 0.32473 0.33070 0.33090 0.33593 0.34014 0.35038 0.35181 0.35729 0.36299 0.36624 0.37048 0.37333 0.37794 0.38356 0.39136 0.39850 0.39984 0.40573 0.40949 0.41439 0.41574 0.42012 0.42555 0.42812 0.43381 0.44446 0.44689 0.44959 0.45880 0.46406 0.46749 0.47179 0.47645 0.48136 0.48294 0.48647 0.50182 0.50829 0.51363 0.52053 0.52888 0.53567 0.54439 0.55302 0.56385 0.56779 0.57548 0.59310 0.60110 0.60660 0.60751 0.62217 0.62908 0.64021 0.64609 0.65425 0.66312 0.67376 0.68446 0.69160 0.70390 0.71352 0.73215 0.73822 0.74556 0.75597 0.76442 0.78242 0.80864 0.81649 0.81948 0.84197 0.84688 0.86445 0.86608 0.87806 0.88530 0.88707 0.90536 0.91872 0.92358 0.93534 0.94378 0.94985 0.96632 0.98348 0.98662 0.98926 1.00365 1.01317 1.01464 1.02211 1.03950 1.05154 1.06793 1.07666 1.07922 1.08474 1.09291 1.09504 1.10066 1.10978 1.11968 1.13494 1.13677 1.14319 1.15657 1.17269 1.18307 1.20432 1.21480 1.24248 1.24441 1.31203 1.32025 1.34207 1.37258 1.37706 1.41670 1.44682 1.44954 1.46286 1.49422 1.55952 1.57636 1.59480 1.73013 1.75468 1.77070 6.35965 22.23508 22.31252 22.44649 22.47775 22.50522 22.50766 22.54103 22.56414 22.57018 22.57755 22.58467 22.59548 22.62218 22.62357 22.64779 22.68221 22.73434 22.74713 22.78147 31.32091 31.34262 31.48704 31.52392 31.55411 41.44564 41.45585 41.53945 41.55704 41.56959 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 48 49 50 Br O O O O O N N N 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 -0.025253 -0.298394 -0.204548 -0.210860 -0.180101 -0.254791 -0.114833 0.017706 -0.161197 -0.448783 0.019194 -0.426635 -0.381571 0.317973 0.275439 -0.511327 0.138766 -0.567706 0.332451 0.134128 0.472500 -0.394272 -0.397021 0.464764 -0.348633 -0.339045 -0.372313 -0.493963 -0.670507 -0.658728 0.255489 0.259720 0.255890 0.269478 0.304343 0.329747 0.350936 0.254575 0.256520 0.225428 0.228245 0.233152 0.234238 0.309762 0.246000 0.307999 0.282271 0.220653 0.241637 0.221474 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 27 28 29 30 Br O O O O O N N N N N C C C C C C C C C C C C C C C C C C C -0.025253 -0.298394 -0.204548 -0.210860 -0.180101 -0.254791 -0.114833 0.017706 -0.161197 -0.097847 0.019194 0.088574 0.143797 0.317973 0.275439 -0.206983 0.138766 -0.237959 0.332451 0.134128 0.472500 0.116823 0.056653 0.464764 -0.115481 -0.104807 -0.062551 -0.247963 -0.080237 0.025036 0.00000 1.84894890e+00 8.31293055e-01 5.64462800e-01 9.33861542e+02 -6.91243261e+01 3.63633822e+02 2.66999218e+01 3.03629100e+01 1.50561608e+02 -1.8394 -0.7441 0.0000 0.0004 0.0007 4.3968 12.0375 14.2347 19.5261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9250 14.2128 19.5224 32.9097 36.3179 43.9168 47.8295 54.7389 72.0775 91.6631 92.4934 102.8788 118.3404 124.6867 135.3447 149.2779 166.0454 173.4152 178.2814 190.4787 205.6301 222.5031 229.7173 249.6132 277.3670 294.5897 315.0101 330.6285 340.3932 351.8097 372.6389 399.7309 401.6587 414.3736 425.1742 430.1699 456.8365 506.5438 510.7537 528.5111 544.6199 576.0465 581.4769 622.3997 630.9246 640.6840 659.4432 678.5471 688.5800 700.9463 720.6323 727.3556 728.9271 742.5072 756.6249 768.9841 791.9046 792.5422 803.3084 816.7504 830.1496 859.1299 867.9313 892.3950 910.6593 932.8591 944.5540 949.1416 962.4803 979.0537 981.2387 982.1363 992.4440 1001.9698 1005.3175 1030.3679 1075.7103 1084.4181 1099.6576 1101.6519 1115.0678 1124.4616 1126.7621 1134.8528 1139.7612 1155.4137 1170.0351 1172.4543 1197.0088 1207.5875 1211.2450 1211.7985 1225.6250 1258.3300 1270.6442 1284.6991 1291.9803 1305.3139 1326.6053 1343.7978 1348.3930 1349.6387 1365.4352 1371.2419 1385.3235 1388.8485 1395.8361 1443.5951 1451.5021 1453.4184 1458.9998 1467.9120 1474.6873 1479.2919 1489.4194 1491.7023 1506.1260 1519.5526 1535.2628 1546.6521 1569.3444 1606.4835 1624.4630 1634.6281 2986.8088 2997.3993 3015.5608 3046.3330 3061.8780 3072.4854 3072.5158 3083.1610 3092.9518 3095.8234 3128.0193 3148.1974 3149.7968 3152.3864 3153.7083 3170.1454 3181.3557 3182.8146 3194.7978 3207.2191 8.7514 7.4199 13.8225 7.3353 9.8834 8.2893 4.7158 5.9313 5.2567 4.9328 3.6836 3.7907 4.5908 3.4672 3.4679 3.9447 5.0194 4.8267 6.6134 6.2753 2.0134 3.8354 1.9422 4.7992 4.5220 6.6376 6.9436 6.6435 10.5394 5.3707 5.2673 6.3792 3.9111 4.2586 3.7675 5.8893 4.1101 3.4893 3.6181 3.4733 5.0512 7.8667 5.7612 4.9517 6.9032 7.8399 7.5551 5.8855 9.0975 5.5382 6.4595 4.1052 5.6095 5.5230 12.3366 1.1365 1.0625 1.1615 1.3252 5.4055 1.5779 6.2396 5.2934 2.3075 1.1792 2.1077 2.9061 1.3375 1.5035 1.7809 1.3080 2.8846 3.1917 1.5589 1.3936 4.4762 2.0201 4.9203 1.3644 1.5975 2.2582 1.3528 1.4682 1.4424 1.4975 2.9913 2.3108 4.7930 3.1308 2.3064 1.8693 2.7951 1.1651 1.2810 1.3986 2.2735 1.1929 7.4560 1.4476 1.2670 7.5654 1.4085 9.5534 4.4867 3.8741 1.2565 2.0357 3.3561 2.3369 1.1613 1.1432 1.0439 1.7022 1.0671 1.0911 4.1863 1.2246 2.3018 3.6923 9.1020 9.6679 3.6039 2.9150 3.4658 1.0357 1.0606 1.0604 1.1025 1.0570 1.0994 1.0566 1.0998 1.0577 1.1009 1.0900 1.1108 1.0888 1.0877 1.0887 1.0933 1.1176 1.0907 1.0946 1.1172 0.0007 0.0009 0.0031 0.0047 0.0077 0.0094 0.0064 0.0105 0.0161 0.0244 0.0186 0.0236 0.0379 0.0318 0.0374 0.0518 0.0815 0.0855 0.1238 0.1341 0.0502 0.1119 0.0604 0.1762 0.2050 0.3394 0.4060 0.4279 0.7195 0.3917 0.4309 0.6006 0.3718 0.4308 0.4013 0.6421 0.5054 0.5275 0.5561 0.5716 0.8827 1.5380 1.1477 1.1302 1.6190 1.8960 1.9357 1.5966 2.5415 1.6032 1.9764 1.2796 1.7561 1.7940 4.1611 0.3960 0.3926 0.4298 0.5038 2.1245 0.6407 2.7134 2.3494 1.0827 0.5761 1.0806 1.5276 0.7099 0.8206 1.0058 0.7420 1.6394 1.8522 0.9221 0.8298 2.7999 1.3773 3.4091 0.9721 1.1423 1.6543 1.0078 1.0983 1.0945 1.1462 2.3528 1.8639 3.8820 2.6430 1.9816 1.6158 2.4183 1.0311 1.1951 1.3304 2.2108 1.1732 7.4849 1.5010 1.3480 8.1043 1.5116 10.4942 4.9705 4.3805 1.4280 2.3369 4.1207 2.9008 1.4454 1.4338 1.3253 2.1810 1.3758 1.4260 5.4884 1.6367 3.1315 5.1276 12.8284 14.0288 5.4799 4.5323 5.4562 5.4436 5.6143 5.6814 6.0282 5.8383 6.1146 5.8770 6.1596 5.9617 6.2165 6.2835 6.4864 6.3646 6.3683 6.3800 6.4733 6.6643 6.5099 6.5828 6.7705 2.1094 0.6719 0.6962 1.5656 0.7897 1.2660 0.4627 1.2726 0.1095 2.6686 4.1823 4.1252 5.1598 3.7438 1.3251 3.4566 17.5797 0.2898 3.1377 7.9447 8.7481 13.6068 2.3024 7.6951 2.4484 0.2054 7.2739 4.4756 0.4491 3.7861 0.4584 3.7536 4.1060 10.7274 7.1800 1.8972 3.4436 24.5167 18.0184 13.5228 24.4736 3.9675 30.3537 112.4680 2.3555 8.3922 16.0577 31.2745 7.5661 1.4854 9.0954 4.9197 14.8430 4.2018 6.1777 9.3006 39.6489 26.0178 6.2049 0.9373 56.7670 16.5222 12.6707 2.3413 77.7162 4.6594 6.9331 23.3223 38.2220 1.5537 6.5567 100.6770 13.8685 42.7846 16.6716 2.4928 48.3035 18.2007 13.4145 33.5578 7.9633 22.0546 42.2641 3.0328 5.6669 3.8791 41.4067 494.1074 666.6445 170.6469 88.5171 429.0334 22.7459 17.8112 107.8071 81.4866 12.3335 174.7030 16.6384 12.1259 12.8198 250.7880 56.4907 18.1554 90.0706 21.6886 232.1780 0.2129 4.4618 21.8685 3.3622 9.5852 19.0395 2.8320 33.1675 279.7629 34.1575 238.4268 49.6574 177.5743 180.7589 1141.5646 122.7325 444.4977 37.3251 65.2289 58.5961 7.6017 13.3475 3.2061 23.4701 46.2097 40.5739 51.5195 2.4578 11.6932 15.0012 127.9087 5.6526 32.3924 4.5929 22.9947 7.8420 10.7535 35 8 8 8 8 8 7 7 7 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 0.03 0.04 0.15 0.00 -0.01 -0.12 -0.03 -0.03 0.23 0.01 0.04 0.07 -0.10 -0.11 0.22 -0.02 -0.02 0.06 0.03 0.06 -0.12 -0.01 0.00 0.12 0.00 -0.01 -0.10 0.00 -0.01 -0.08 -0.05 -0.06 0.11 0.04 0.04 -0.23 0.02 0.03 -0.15 0.01 0.02 -0.05 -0.01 0.00 0.06 0.01 0.02 -0.09 -0.01 -0.01 -0.04 -0.03 -0.03 0.11 -0.03 -0.03 0.06 0.00 -0.01 -0.08 0.00 -0.01 -0.10 -0.01 -0.02 -0.02 0.00 -0.01 -0.14 0.00 -0.01 -0.10 0.00 -0.01 -0.08 0.00 -0.01 -0.13 0.00 -0.01 -0.08 0.00 -0.01 -0.12 0.03 0.05 0.02 0.01 -0.05 -0.17 0.07 0.11 -0.27 0.01 -0.02 -0.27 -0.02 -0.05 -0.14 0.05 0.08 -0.14 0.02 0.03 -0.16 -0.04 -0.04 0.19 -0.01 -0.01 -0.05 -0.02 -0.04 -0.01 -0.03 -0.05 0.00 0.00 0.01 -0.14 0.00 0.02 -0.17 0.00 -0.01 -0.07 0.00 -0.01 -0.15 0.00 -0.01 -0.07 0.00 -0.01 -0.14 0.05 0.08 0.01 0.06 0.09 0.01 0.01 -0.05 -0.20 0.01 -0.08 -0.17 0.01 -0.08 -0.15 -0.07 0.04 0.00 0.01 -0.02 0.21 0.02 0.06 -0.20 0.00 0.06 -0.20 0.03 -0.04 0.12 -0.01 -0.02 0.18 0.00 0.02 -0.05 0.01 0.05 -0.16 0.01 -0.03 -0.07 0.01 -0.02 0.12 0.01 -0.02 0.12 0.03 0.02 -0.02 0.04 0.04 -0.10 0.01 0.01 -0.02 0.01 0.02 -0.06 0.00 -0.01 0.06 0.01 -0.01 0.11 0.02 0.01 -0.01 0.01 -0.01 0.07 0.01 -0.02 0.16 0.01 -0.03 -0.01 0.02 -0.04 -0.05 0.02 -0.03 -0.18 0.01 -0.03 0.10 0.01 -0.03 0.08 0.01 -0.03 -0.03 0.01 -0.03 0.13 0.01 -0.03 0.02 -0.05 0.03 -0.04 0.09 -0.10 -0.22 -0.02 0.01 -0.01 0.08 0.01 0.02 0.10 0.04 -0.12 0.01 0.05 -0.15 0.00 -0.01 0.09 0.02 0.02 -0.03 0.00 -0.02 0.12 0.04 -0.06 -0.11 0.04 -0.07 0.01 0.00 0.00 -0.22 -0.02 0.01 -0.19 0.01 -0.03 0.11 0.01 -0.03 -0.09 0.01 -0.03 0.19 0.01 -0.03 0.00 -0.08 0.04 0.02 -0.06 0.07 -0.09 0.09 -0.09 -0.30 0.11 -0.14 -0.18 0.11 -0.14 -0.21 0.29 -0.11 0.01 -0.10 0.07 0.10 -0.03 -0.09 -0.09 -0.11 -0.10 -0.06 0.04 -0.01 0.04 0.00 0.03 0.10 -0.15 -0.05 0.00 -0.07 -0.08 -0.06 -0.05 0.10 -0.06 -0.05 0.07 0.06 0.01 0.01 0.06 -0.19 -0.03 0.01 -0.16 -0.07 -0.02 -0.11 -0.03 0.01 -0.07 -0.05 -0.01 -0.10 0.00 0.04 -0.07 0.02 0.06 -0.03 -0.03 0.00 -0.03 0.00 0.04 -0.07 0.06 0.08 -0.05 0.10 -0.03 -0.03 0.07 -0.03 -0.06 0.09 -0.13 -0.05 0.09 0.04 -0.05 0.10 0.00 -0.05 0.10 -0.03 -0.06 0.09 0.03 -0.05 0.09 0.01 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