Gaussian 09 GINC-KIMIK2069 CBGUSER 000266636 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 426.18029999999965 0 1 AuxInfo=1/0/N:26,27,28,29,20,21,22,23,25,19,18,14,15,24,12,13,10,7,8,16,17,11,9,6,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(18,19)(20,21)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.1/rA:45BrO1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s2s6;s9;s3s10;s7;s8;s4s7;s5s8;s4s12;s5s13;s10;s11;s12;s13;s16;s17;s1s18;s19s24;s20;s21;s22s26;s23s27;s3;s14;s15;s4;s5;s18;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14531.inp" -scrdir="/scratch/" chk=000266636.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266636 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 79 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 29 24 9 6 11 30 14 16 33 15 17 34 7 8 9 12 14 13 15 10 11 18 19 16 20 17 21 31 32 22 23 24 35 25 36 26 37 27 38 28 39 29 40 25 41 28 42 29 43 44 45 1.9056 1.2015 1.516 1.4022 1.0152 1.4042 1.4074 1.0014 1.4075 1.4073 1.0002 1.4929 1.4939 1.5871 1.4445 1.3896 1.4455 1.3883 1.4738 1.4263 1.3911 1.4059 1.4351 1.4082 1.4346 1.4078 1.0804 1.0772 1.4094 1.4094 1.3978 1.0933 1.3932 1.0854 1.3837 1.0886 1.3841 1.0906 1.3833 1.0847 1.3838 1.0838 1.4061 1.0938 1.4205 1.0884 1.4199 1.0879 1.0895 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 14 14 16 15 15 17 3 3 3 7 7 8 6 6 12 6 6 13 2 2 6 9 9 11 3 3 10 7 7 16 8 8 17 4 4 7 5 5 8 4 4 12 5 5 13 10 10 24 11 11 25 12 12 26 13 13 27 16 16 28 17 17 29 1 1 18 19 19 24 20 20 28 21 21 29 22 22 26 23 23 27 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 30 30 16 33 33 17 34 34 7 8 9 8 9 9 12 14 14 13 15 15 6 10 10 11 18 18 10 19 19 16 20 20 17 21 21 7 31 31 8 32 32 12 22 22 13 23 23 24 35 35 25 36 36 26 37 37 27 38 38 28 39 39 29 40 40 18 25 25 24 41 41 28 42 42 29 43 43 26 44 44 27 45 45 109.7793 117.1266 120.6343 108.4929 125.6732 125.8119 108.4663 125.6839 125.8281 109.8594 109.5794 103.2098 112.7843 111.6766 109.2955 125.217 127.2577 107.524 125.0677 127.3318 107.5995 125.1187 129.0039 105.8289 109.3671 129.8336 120.7846 111.3819 127.6323 120.8895 106.9435 133.9841 119.0689 106.9451 133.9547 119.0943 109.4735 121.7396 128.7804 109.3912 121.6826 128.9244 107.5602 130.3881 122.0517 107.5942 130.3217 122.0841 117.657 120.3401 122.0026 117.8357 121.1216 121.0373 118.692 119.67 121.6253 118.6779 119.3602 121.9525 117.1121 121.0299 121.8575 117.0418 121.0729 121.8852 119.1036 118.8976 121.9986 120.8089 119.3876 119.8035 121.4727 120.0819 118.4436 121.4472 120.0166 118.5351 121.593 119.8865 118.5196 121.6468 119.8372 118.5154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 11 11 11 30 30 30 6 6 30 30 16 16 33 33 14 14 33 33 17 17 34 34 15 15 34 34 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 2 2 6 6 9 9 18 18 9 9 11 11 3 3 10 10 7 7 20 20 7 7 16 16 8 8 21 21 8 8 17 17 4 4 12 12 5 5 13 13 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 16 16 39 39 17 17 40 40 1 1 18 18 20 20 42 42 21 21 43 43 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 6 6 6 6 6 6 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 11 11 11 11 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 25 25 25 25 28 28 28 28 29 29 29 29 7 8 9 7 8 9 10 19 10 19 7 31 7 31 12 22 12 22 8 32 8 32 13 23 13 23 12 14 12 14 12 14 13 15 13 15 13 15 2 10 2 10 2 10 16 20 16 20 4 31 4 31 17 21 17 21 5 32 5 32 11 18 11 18 3 19 3 19 24 35 24 35 25 36 25 36 4 22 4 22 26 37 26 37 5 23 5 23 27 38 27 38 28 39 28 39 29 40 29 40 1 25 1 25 24 41 24 41 28 42 28 42 29 43 29 43 26 44 26 44 27 45 27 45 19 41 19 41 22 44 22 44 23 45 23 45 -114.7995 120.7644 4.4216 27.6357 -96.8004 146.8568 -6.9079 176.675 -147.8131 35.7698 -0.4415 178.7101 -178.8135 0.3381 -0.0485 179.9196 178.3207 -1.7112 0.4666 -179.0891 178.8469 -0.7087 -0.1046 179.852 -178.482 1.4746 -64.3818 115.1456 58.1775 -122.2951 -178.2743 1.253 179.0369 -0.5487 56.3209 -123.2647 -68.5362 111.8782 -178.2479 -0.5893 -60.2915 117.3671 65.2079 -117.1334 178.8437 -1.8746 -0.7618 178.5199 -178.8483 2.0772 0.7467 -178.3277 -179.0955 1.8357 0.5588 -178.51 179.01 -1.476 -0.6341 178.8798 174.1825 -4.408 -3.3529 178.0566 6.4863 -176.8198 -174.7736 1.9204 177.5384 -2.2439 -0.9137 179.3039 174.3825 -4.7837 -1.7294 179.1044 0.4953 -179.476 -178.9134 1.1153 179.7698 -1.5048 -1.0164 177.7091 -0.2764 179.7627 178.9564 -1.0045 179.9071 1.0032 0.9265 -177.9774 179.5938 -0.1551 -0.4421 179.809 -179.569 0.2828 0.3822 -179.7661 179.9934 -0.1955 -0.2281 179.5829 0.626 -179.4338 179.7929 -0.2669 0.3082 179.8211 -178.3912 1.1217 -0.2842 -179.9148 178.5899 -1.0408 -0.3004 -179.9466 179.4463 -0.1999 0.2914 -179.9902 -179.5591 0.1593 -179.8465 0.2136 0.3421 -179.5979 0.3764 -179.9727 -179.1443 0.5067 -0.3489 179.929 179.287 -0.435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21115 NPrTT= 108987 LenC2= 18416 LenP2D= 57538. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 323 RedAO= T EigKep= 5.19D-04 NBF= 323 NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00464 0.00742 0.00868 0.01272 0.01396 0.01430 0.01589 0.01617 0.01678 0.01690 0.01697 0.01723 0.01756 0.01758 0.01812 0.01841 0.01858 0.01966 0.01978 0.01986 0.02030 0.02032 0.02046 0.02068 0.02075 0.02076 0.02088 0.02114 0.02123 0.02134 0.02139 0.02150 0.02156 0.02166 0.02193 0.02197 0.02456 0.03140 0.04291 0.05825 0.07633 0.09168 0.12396 0.14900 0.15067 0.15960 0.15993 0.15994 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16056 0.18268 0.19395 0.21799 0.22002 0.22055 0.22444 0.22529 0.22681 0.22877 0.22928 0.23957 0.24463 0.24546 0.24664 0.24686 0.24830 0.24881 0.24945 0.24998 0.25205 0.25898 0.29407 0.33143 0.33422 0.34379 0.34419 0.34445 0.34825 0.34874 0.34915 0.34992 0.35005 0.35062 0.35356 0.35452 0.35516 0.35576 0.35655 0.35998 0.36355 0.37052 0.37193 0.37221 0.41265 0.41404 0.41527 0.41536 0.41980 0.42086 0.42534 0.42680 0.43218 0.43308 0.43611 0.43807 0.43951 0.45076 0.45271 0.45613 0.46331 0.46388 0.47086 0.47135 0.47317 0.47481 0.47703 0.47886 0.48709 0.87899 RFO step: Lambda=-2.48488635D-07. 1 2 0.00113584 0.00000062 0.00000394 0.00000392 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.71658 2.38048 2.83085 2.61404 1.92646 2.64434 2.64754 1.92269 2.64534 2.64843 1.92226 2.87131 2.87949 2.99574 2.75030 2.63500 2.75032 2.63693 2.77824 2.70153 2.66923 2.68330 2.72125 2.68648 2.72132 2.68488 2.05526 2.05468 2.66821 2.66944 2.65302 2.06701 2.66328 2.06857 2.66048 2.07068 2.65870 2.06584 2.66368 2.07061 2.66224 2.07081 2.68826 2.06823 2.69576 2.07042 2.69660 2.07037 2.07042 2.07086 1.95439 2.10219 2.16543 1.91015 2.18307 2.18984 1.90769 2.18674 2.18875 1.92357 1.92435 1.77650 1.98151 1.94257 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0.00210 -0.00056 -0.00061 -0.00006 -0.00010 -0.00057 -0.00062 0.00054 0.00023 0.00050 0.00019 0.00032 -0.00047 0.00036 -0.00042 0.00016 0.00060 -0.00098 -0.00054 -0.00040 -0.00132 0.00072 -0.00021 0.00026 0.00056 0.00031 0.00061 0.00017 0.00024 -0.00012 -0.00005 -0.00037 -0.00035 -0.00003 -0.00001 0.00025 0.00021 0.00017 0.00012 -0.00116 -0.00047 -0.00091 -0.00022 0.00052 0.00014 0.00019 -0.00019 0.00088 0.00037 0.00052 0.00001 -0.00054 -0.00020 -0.00005 0.00029 0.00102 0.00063 0.00016 -0.00023 -0.00063 -0.00047 0.00001 0.00016 -0.00012 -0.00003 -0.00013 -0.00004 -0.00022 -0.00004 -0.00017 0.00001 -0.00011 -0.00008 0.00027 0.00030 0.00008 0.00013 -0.00026 -0.00022 -0.00007 -0.00022 0.00031 0.00016 0.00002 -0.00004 -0.00013 -0.00020 0.00024 0.00006 0.00015 -0.00003 0.00005 0.00020 0.00002 0.00017 -0.00007 0.00000 -0.00011 -0.00005 3.71674 2.38064 2.83061 2.61411 1.92652 2.64429 2.64751 1.92273 2.64531 2.64840 1.92230 2.87125 2.87956 2.99595 2.75030 2.63508 2.75031 2.63697 2.77827 2.70142 2.66926 2.68334 2.72121 2.68652 2.72126 2.68490 2.05526 2.05469 2.66819 2.66942 2.65301 2.06698 2.66329 2.06860 2.66051 2.07068 2.65873 2.06586 2.66372 2.07063 2.66230 2.07083 2.68828 2.06821 2.69579 2.07044 2.69661 2.07040 2.07041 2.07086 1.95429 2.10181 2.16500 1.91021 2.18300 2.18985 1.90773 2.18665 2.18880 1.92391 1.92446 1.77663 1.98130 1.94266 1.90413 2.19396 2.22034 1.86703 2.22111 2.19279 1.86851 2.17366 2.24730 1.86210 1.89552 2.26303 2.12359 1.93314 2.25466 2.09535 1.86911 2.34047 2.07360 1.86655 2.34435 2.07225 1.90936 2.11971 2.25383 1.90940 2.12228 2.25148 1.86903 2.27578 2.13837 1.87250 2.26956 2.14112 2.05077 2.09726 2.13514 2.06348 2.12330 2.09639 2.07581 2.10407 2.10270 2.07488 2.09805 2.11009 2.04901 2.12386 2.11031 2.04684 2.12388 2.11246 2.08921 2.07102 2.12294 2.10997 2.08799 2.08522 2.11550 2.08898 2.07864 2.11816 2.08669 2.07831 2.11400 2.08513 2.08401 2.11304 2.08543 2.08470 -2.04898 2.03304 0.01400 0.73592 -1.46524 2.79890 -0.05728 3.09427 -2.82699 0.32456 0.00370 3.12187 -3.12129 -0.00312 -0.00749 3.13542 3.11742 -0.02285 0.00613 -3.12857 -3.13943 0.00905 0.00205 3.13783 -3.13557 0.00021 -1.15203 1.91546 1.01673 -2.19897 -3.10998 -0.04249 3.03533 -0.15394 0.86687 -2.32240 -1.31051 1.78340 -3.09412 0.03196 -1.04462 2.08146 1.15518 -2.00192 3.07377 -0.07154 -0.00614 3.13173 -3.07707 0.09028 0.00162 -3.11421 3.11373 -0.01799 0.01267 -3.11905 -3.11354 0.02050 -0.01163 3.12241 3.05920 -0.03298 -0.06601 3.12500 0.07780 -3.07271 -3.10849 0.02418 3.07719 -0.05759 -0.00936 3.13904 3.11001 -0.02549 -0.02082 3.12686 0.00832 -3.13447 -3.13022 0.01018 3.13361 -0.04524 -0.01205 3.09229 -0.00902 3.13786 3.12451 -0.01179 -3.13970 0.02131 0.01266 -3.10951 3.13999 0.00040 -0.00010 -3.13969 -3.13225 0.00625 0.00274 3.14124 3.13730 -0.00806 -0.01126 3.12656 0.00386 -3.13638 3.13946 -0.00078 0.00439 3.13313 -3.09998 0.02877 -0.00519 -3.13845 3.11684 -0.01642 -0.00794 -3.14054 3.13167 -0.00094 0.00518 3.14044 -3.13334 0.00192 -3.13439 0.00586 0.01094 -3.13200 0.00595 3.13856 -3.12287 0.00974 -0.00404 -3.13930 3.12927 -0.00600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000021 0.005104 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.568273e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 29 24 9 6 11 30 14 16 33 15 17 34 7 8 9 12 14 13 15 10 11 18 19 16 20 17 21 31 32 22 23 24 35 25 36 26 37 27 38 28 39 29 40 25 41 28 42 29 43 44 45 1.9667 1.2597 1.498 1.3833 1.0194 1.3993 1.401 1.0174 1.3999 1.4015 1.0172 1.5194 1.5238 1.5853 1.4554 1.3944 1.4554 1.3954 1.4702 1.4296 1.4125 1.4199 1.44 1.4216 1.4401 1.4208 1.0876 1.0873 1.412 1.4126 1.4039 1.0938 1.4093 1.0946 1.4079 1.0958 1.4069 1.0932 1.4096 1.0957 1.4088 1.0958 1.4226 1.0945 1.4265 1.0956 1.427 1.0956 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 14 14 16 15 15 17 3 3 3 7 7 8 6 6 12 6 6 13 2 2 6 9 9 11 3 3 10 7 7 16 8 8 17 4 4 7 5 5 8 4 4 12 5 5 13 10 10 24 11 11 25 12 12 26 13 13 27 16 16 28 17 17 29 1 1 18 19 19 24 20 20 28 21 21 29 22 22 26 23 23 27 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 30 30 16 33 33 17 34 34 7 8 9 8 9 9 12 14 14 13 15 15 6 10 10 11 18 18 10 19 19 16 20 20 17 21 21 7 31 31 8 32 32 12 22 22 13 23 23 24 35 35 25 36 36 26 37 37 27 38 38 28 39 39 29 40 40 18 25 25 24 41 41 28 42 42 29 43 43 26 44 44 27 45 45 111.9781 120.4465 124.0699 109.4435 125.0809 125.4688 109.3027 125.2907 125.4063 110.2127 110.257 101.7861 113.5323 111.3009 109.123 125.7018 127.2182 106.9736 127.2618 125.6368 107.0548 124.5364 128.7575 106.6992 108.6035 129.6737 121.6635 110.756 129.1835 120.0581 107.0909 134.1003 118.8085 106.9469 134.3239 118.7272 109.4007 121.4537 129.1284 109.4047 121.5961 128.9981 107.0884 130.3947 122.5168 107.2849 130.0372 122.6769 117.5101 120.1539 122.3348 118.2281 121.6481 120.1229 118.9378 120.5503 120.4779 118.8867 120.2039 120.9002 117.4002 121.6873 120.9124 117.2759 121.6887 121.0352 119.7078 118.6624 121.6295 120.8956 119.6343 119.47 121.2064 119.6916 119.098 121.3594 119.5604 119.0786 121.1258 119.4682 119.404 121.0696 119.4855 119.4439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 11 11 11 30 30 30 6 6 30 30 16 16 33 33 14 14 33 33 17 17 34 34 15 15 34 34 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 2 2 6 6 9 9 18 18 9 9 11 11 3 3 10 10 7 7 20 20 7 7 16 16 8 8 21 21 8 8 17 17 4 4 12 12 5 5 13 13 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 16 16 39 39 17 17 40 40 1 1 18 18 20 20 42 42 21 21 43 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 6 6 6 6 6 6 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 11 11 11 11 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 25 25 25 25 28 28 28 28 29 29 29 7 8 9 7 8 9 10 19 10 19 7 31 7 31 12 22 12 22 8 32 8 32 13 23 13 23 12 14 12 14 12 14 13 15 13 15 13 15 2 10 2 10 2 10 16 20 16 20 4 31 4 31 17 21 17 21 5 32 5 32 11 18 11 18 3 19 3 19 24 35 24 35 25 36 25 36 4 22 4 22 26 37 26 37 5 23 5 23 27 38 27 38 28 39 28 39 29 40 29 40 1 25 1 25 24 41 24 41 28 42 28 42 29 43 29 43 26 44 26 44 27 45 27 45 19 41 19 41 22 44 22 44 23 45 23 -117.4217 116.4639 0.7599 42.2893 -83.8251 160.4708 -3.2475 177.3274 -162.093 18.4819 0.2759 178.893 -178.8173 -0.2002 -0.5095 179.6095 178.5793 -1.3016 0.3611 -179.2927 -179.8297 0.5166 0.1435 179.7782 -179.6655 -0.0307 -66.0015 109.7498 58.2453 -126.0035 -178.1604 -2.4091 173.8675 -8.9411 49.6448 -133.1638 -75.1302 102.0612 -177.2481 1.8661 -59.8492 119.265 66.2201 -114.6657 176.0835 -4.1124 -0.38 179.4241 -176.3215 5.1994 0.0721 -178.4071 178.3947 -1.0649 0.7821 -178.6775 -178.37 1.2506 -0.7078 178.9127 175.2644 -1.9215 -3.7999 179.0143 4.4478 -176.0671 -178.0968 1.3883 176.3312 -3.2794 -0.5349 179.8545 178.1761 -1.4725 -1.2027 179.1487 0.5428 -179.5647 -179.2966 0.5958 179.5124 -2.6006 -0.7013 177.1857 -0.5674 179.7648 178.9917 -0.6761 -179.8609 1.2324 0.7286 -178.1781 179.85 -0.0132 -0.015 -179.8782 -179.4288 0.385 0.1569 179.9707 179.7609 -0.4605 -0.6377 179.141 0.2338 -179.6992 179.8879 -0.045 0.2576 179.5199 -177.6309 1.6313 -0.3021 -179.8272 178.5966 -0.9285 -0.4508 -179.9271 179.4135 -0.0628 0.2954 179.9366 -179.5197 0.1215 -179.6011 0.332 0.6181 -179.4489 0.3384 179.815 -178.9282 0.5484 -0.2273 -179.8686 179.3 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 426.18029999999965 AuxInfo=1/0/N:26,27,28,29,20,21,22,23,25,19,18,14,15,24,12,13,10,7,8,16,17,11,9,6,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(18,19)(20,21)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.1/rA:45BrO1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s2s6;s9;s3s10;s7;s8;s4s7;s5s8;s4s12;s5s13;s10;s11;s12;s13;s16;s17;s1s18;s19s24;s20;s21;s22s26;s23s27;s3;s14;s15;s4;s5;s18;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.883666 0.000000 6.061958 3.596304 0.000000 8.876509 4.455885 4.557137 0.000000 8.966866 5.011919 4.250821 6.620998 0.000000 6.582011 2.481280 1.516022 3.733087 3.735414 0.000000 7.519666 3.089789 2.462692 2.281145 4.625013 1.492915 0.000000 7.477151 3.078239 2.459228 4.633977 2.281676 1.493857 2.487519 0.000000 5.454004 1.201536 2.432486 4.331295 4.597715 1.587130 2.549151 2.513464 0.000000 4.149288 2.417643 2.336348 5.247499 5.347005 2.442805 3.492629 3.462120 1.473846 0.000000 4.675328 3.533912 1.402171 5.274270 5.201668 2.388113 3.391915 3.439109 2.366563 1.426259 0.000000 8.741282 4.499874 3.168869 2.293334 4.865493 2.608211 1.444538 3.164086 3.940616 4.765413 4.347798 0.000000 8.418860 3.272034 3.852497 4.863062 2.293298 2.608135 3.148451 1.445497 3.234563 4.472244 4.744406 3.737621 0.000000 7.650641 3.085870 3.565698 1.404202 5.803839 2.582920 1.389560 3.637508 2.943732 3.924536 4.140750 2.286126 3.980476 0.000000 7.870035 4.270871 2.862293 5.818614 1.407491 2.583504 3.642940 1.388328 3.588298 4.164978 3.846979 4.005324 2.287025 4.916161 0.000000 9.490911 5.157484 4.389182 1.407442 6.154743 3.760198 2.314018 4.431984 4.809735 5.675763 5.391796 1.435150 4.757823 2.281756 5.389304 0.000000 9.281265 4.539145 4.721394 6.143623 1.407335 3.760630 4.411408 2.314370 4.447674 5.511777 5.653446 4.746274 1.434597 5.360328 2.283955 5.839528 0.000000 2.859373 3.125012 3.641514 6.332862 6.465874 3.815930 4.796322 4.740408 2.595034 1.391139 2.449588 6.102892 5.631160 5.010665 5.362550 6.912999 6.618393 0.000000 4.177535 4.813536 2.519884 6.367903 6.256514 3.760166 4.651904 4.730642 3.700169 2.463629 1.405865 5.444077 6.083622 5.342470 4.894958 6.435777 6.881957 2.860315 0.000000 9.459204 5.516878 3.488899 3.618013 4.530059 3.290099 2.625864 3.412092 4.829303 5.518295 4.837674 1.408222 4.060129 3.679347 3.774924 2.450837 4.689954 6.896093 5.789120 0.000000 8.838081 3.129664 4.746101 4.540703 3.617724 3.287810 3.402286 2.626117 3.547344 4.976172 5.509741 4.076447 1.407848 3.748187 3.679593 4.722993 2.450358 6.021089 6.906348 4.710622 0.000000 10.780004 6.553916 5.525221 2.556978 7.006710 5.043997 3.663220 5.562009 6.193529 7.014337 6.597631 2.488587 5.822763 3.665570 6.350549 1.409439 6.730969 8.262403 7.536463 2.867643 5.800304 0.000000 10.421190 5.452089 6.104923 6.983243 2.556122 5.044261 5.532907 3.663807 5.591141 6.744687 7.008460 5.796705 2.488419 6.310443 3.667666 6.716698 1.409357 7.774515 8.256716 5.745435 2.868066 7.501140 0.000000 1.905563 4.489402 4.157789 7.249992 7.303246 4.757665 5.727238 5.708422 3.810265 2.386262 2.770033 6.899569 6.763835 6.018701 6.117432 7.733210 7.659377 1.397780 2.434029 7.564859 7.291520 9.010057 8.883657 0.000000 2.863161 5.178184 3.735864 7.270084 7.221266 4.743896 5.675191 5.712724 4.243131 2.788867 2.397185 6.629484 6.961541 6.163061 5.930139 7.533502 7.780625 2.452274 1.393174 7.100677 7.674680 8.696673 9.102634 1.406053 0.000000 10.717590 6.797714 4.792974 4.155948 5.592945 4.653369 3.812714 4.739996 6.164134 6.845492 6.110496 2.401810 5.222804 4.618403 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4.847893 4.765856 2.609229 1.412497 2.481699 6.172567 5.750029 5.035416 5.245991 6.964896 6.648271 0.000000 4.261468 4.867065 2.532132 6.396757 6.152852 3.777209 4.714057 4.737875 3.698618 2.468488 1.419939 5.531510 6.136216 5.369978 4.796583 6.502753 6.865607 2.882539 0.000000 9.639095 5.572059 3.581389 3.621647 4.728587 3.339190 2.649325 3.476142 4.871021 5.595848 4.927423 1.421622 4.015400 3.698164 4.012096 2.463262 4.747796 6.994362 5.908293 0.000000 9.178024 3.415834 4.804455 4.606867 3.622900 3.376469 3.421965 2.650741 3.778842 5.188295 5.641774 3.981937 1.420780 3.888692 3.699809 4.680893 2.461538 6.284009 7.048723 4.528840 0.000000 10.901442 6.594409 5.567817 2.553504 7.267232 5.092223 3.683069 5.662583 6.224963 7.067194 6.659122 2.500641 5.876016 3.670688 6.593352 1.411955 6.901118 8.320850 7.616233 2.884622 5.709348 0.000000 10.541533 5.589950 6.136992 7.185246 2.550827 5.111057 5.632784 3.682886 5.693781 6.798513 7.017840 5.882296 2.503159 6.502606 3.669066 6.878583 1.412608 7.848012 8.258085 5.759226 2.886206 7.664944 0.000000 1.966732 4.535148 4.179509 7.275861 7.189953 4.793245 5.791642 5.737472 3.826300 2.407918 2.811573 6.986172 6.874595 6.046622 6.000923 7.796159 7.677529 1.403916 2.463506 7.685787 7.539918 9.081819 8.938676 0.000000 2.928419 5.232519 3.757347 7.297312 7.108624 4.773582 5.742277 5.734248 4.252593 2.802708 2.428072 6.721260 7.045507 6.190893 5.821445 7.600666 7.780141 2.467668 1.409346 7.227930 7.873772 8.775211 9.127932 1.422564 0.000000 10.915239 6.874378 4.902217 4.176371 5.853392 4.726366 3.859158 4.835122 6.228498 6.943249 6.219158 2.437200 5.204605 4.655648 5.290288 2.796953 5.820421 8.326631 7.092141 1.407866 5.561656 2.469958 6.656717 8.968845 8.434395 0.000000 10.363961 4.598528 6.156010 5.708712 4.173528 4.761237 4.775648 3.858064 5.103329 6.499979 6.995219 5.159326 2.435020 5.155316 4.653828 5.733703 2.792800 7.519700 8.391040 5.551087 1.406921 6.584498 2.468998 8.801471 9.189390 6.406013 0.000000 11.487306 7.309454 5.746060 3.766636 7.024423 5.445730 4.258846 5.768401 6.799656 7.578011 6.971065 2.834960 6.017819 4.645888 6.444949 2.410870 6.805158 8.909685 7.855443 2.469466 6.077872 1.409559 7.549901 9.592203 9.130723 1.426537 6.876042 0.000000 10.989678 5.554628 6.718331 6.901287 3.763851 5.474699 5.720141 4.258843 5.919671 7.199464 7.588525 5.991302 2.835998 6.326156 4.644478 6.740803 2.409186 8.217148 8.922436 6.089366 2.470885 7.502154 1.408796 9.429630 9.749015 6.903054 1.426980 7.562553 0.000000 6.864492 4.530438 1.019441 4.584049 4.569220 2.197962 2.720461 3.001385 3.349571 3.271869 2.129021 2.989247 4.370068 3.857006 3.228483 4.192665 5.139765 4.548610 2.879690 3.060717 5.309429 5.161741 6.517909 4.908367 4.245937 4.257625 6.628037 5.163654 7.143274 0.000000 7.192873 2.627444 3.978376 2.174687 6.404574 3.023421 2.245260 4.172802 2.771902 3.725429 4.272660 3.357882 4.506631 1.087596 5.498504 3.313253 5.940751 4.577186 5.453471 4.747002 4.157973 4.653922 6.881771 5.672115 6.045523 5.741773 5.384346 5.705028 6.623846 4.484832 0.000000 7.444804 4.798723 2.694942 6.477703 2.176387 2.993486 4.228193 2.244749 3.875851 4.013580 3.417563 4.630729 3.359098 5.533209 1.087288 6.060409 3.312919 5.136065 4.206008 4.330827 4.747910 7.026881 4.652744 5.649527 5.265564 5.574301 5.739631 6.798622 5.703671 2.923418 6.013067 0.000000 9.428903 5.071565 5.467761 1.017445 7.748073 4.688531 3.256033 5.666426 5.085868 5.984462 6.109269 3.269823 5.827825 2.151707 6.945776 2.156924 7.188878 6.945751 7.157873 4.550520 5.294949 2.916948 7.974573 7.865391 7.961084 4.934249 6.289898 4.280478 7.559482 5.529990 2.553378 7.475433 0.000000 9.421790 5.933960 5.002212 7.766206 1.017216 4.683603 5.690917 3.258092 5.462083 6.014974 5.790154 5.920789 3.272347 6.929248 2.153977 7.269491 2.156575 7.053797 6.696515 5.448942 4.550253 8.090251 2.910509 7.775995 7.627915 6.478039 4.928756 7.724666 4.273914 5.240688 7.407927 2.558991 8.728270 0.000000 3.065611 3.006782 4.492403 6.653491 6.759903 4.381256 5.305619 5.198386 2.907078 2.178018 3.468970 6.713347 5.957528 5.308217 5.785527 7.412813 6.874966 1.093812 3.976208 7.639075 6.304831 8.805096 7.952063 2.193195 3.469879 8.979225 7.442191 9.493063 8.188092 5.443736 4.666501 5.826504 7.153856 7.473798 0.000000 5.102446 5.775643 2.871816 6.757559 6.437262 4.308837 5.124186 5.184791 4.554744 3.471468 2.201266 5.683787 6.631717 5.888242 5.081920 6.670196 7.270502 3.977043 1.094641 5.845251 7.626517 7.638445 8.681028 3.453934 2.175534 6.905401 8.962667 7.721503 9.427606 2.837128 6.129215 4.346641 7.544171 6.896485 5.070758 0.000000 9.379231 5.546071 3.236986 4.476852 3.876774 3.160290 2.993484 2.973312 4.744921 5.370974 4.615534 2.192094 3.655191 4.265935 3.169808 3.464595 4.144205 6.774283 5.558054 1.095754 4.482198 3.979748 5.243249 7.414668 6.904419 2.178915 5.486491 3.462354 5.811428 2.715117 5.228440 3.398138 5.455740 4.508040 7.465282 5.456159 0.000000 8.845208 2.920280 4.688352 3.765744 4.473689 3.196346 2.926359 2.989286 3.424507 4.890628 5.441062 3.641813 2.185508 3.041649 4.262399 4.100995 3.458797 5.947365 6.859635 4.502222 1.093195 5.223688 3.979183 7.237565 7.631855 5.521358 2.180414 5.829640 3.463986 5.219968 3.204351 5.223826 4.363740 5.451863 5.921318 7.488659 4.671676 0.000000 11.540781 7.253729 6.504860 2.898576 8.290371 5.994950 4.521003 6.635394 6.990527 7.839296 7.509722 3.497790 6.772936 4.218127 7.631603 2.195349 7.841756 9.022496 8.439836 3.980319 6.444800 1.095721 8.531580 9.789875 9.533075 3.466152 7.241998 2.185028 8.239479 6.132799 5.072751 8.086404 2.874808 9.131246 9.448057 8.484058 5.075322 5.857577 0.000000 11.210258 6.559772 6.898451 8.219971 2.893227 6.007744 6.611979 4.519227 6.608183 7.609917 7.761732 6.791579 3.499795 7.548519 4.213976 7.833972 2.196041 8.621652 8.922413 6.511087 3.982015 8.550355 1.095823 9.643963 9.787087 7.336718 3.466407 8.310036 2.185722 7.232819 7.946487 5.069070 9.027134 2.864383 8.745757 9.289123 5.892241 5.074940 9.438397 0.000000 3.005427 6.319497 4.681639 8.219384 7.996568 5.804575 6.733775 6.738756 5.345935 3.896952 3.424314 7.627222 8.079195 7.178145 6.718928 8.483559 8.755182 3.448177 2.170135 8.057389 8.946789 9.594430 10.110948 2.180242 1.094459 9.200750 10.260544 9.902027 10.784737 5.031197 7.047536 6.058152 8.858694 8.440948 4.363922 2.499872 7.716002 8.716167 10.336513 10.725222 0.000000 11.595681 7.724888 5.507253 5.270905 6.022780 5.467307 4.794344 5.383053 7.023888 7.671264 6.841426 3.432661 5.743653 5.698066 5.586871 3.892284 6.121996 9.062633 7.621226 2.170379 6.230120 3.450730 6.893917 9.635636 9.004562 1.095618 6.967346 2.180714 7.269779 4.779296 6.778907 5.780468 6.025065 6.497720 9.763375 7.320092 2.506489 6.338180 4.356662 7.434988 9.714811 0.000000 10.941703 5.044500 6.957972 5.855708 5.268086 5.505361 5.318318 4.793095 5.720957 7.163302 7.755781 5.687726 3.429796 5.438439 5.696280 6.017265 3.888161 8.116351 9.169684 6.208772 2.168095 6.801584 3.449756 9.447502 9.918611 6.954234 1.095594 7.226462 2.180880 7.437339 5.571848 6.776718 6.277116 6.019527 7.939520 9.781186 6.294837 2.508917 7.315277 4.357337 11.004109 7.575320 0.000000 12.521022 8.394103 6.783653 4.698066 7.918459 6.533154 5.352695 6.804797 7.895114 8.656228 8.006600 3.930367 6.999716 5.682484 7.412013 3.409401 7.699928 9.982661 8.830077 3.452065 7.026753 2.169487 8.355311 10.630388 10.118842 2.184050 7.716318 1.095617 8.344682 6.143327 6.722589 7.740830 5.073552 8.558574 10.577102 8.624857 4.354118 6.806595 2.511476 9.056603 10.849294 2.497268 8.013854 0.000000 11.963677 6.515681 7.813947 7.783630 4.695323 6.563211 6.753739 5.352928 6.962911 8.251390 8.676347 6.967687 3.931613 7.286345 5.681194 7.625978 3.408598 9.224867 10.008121 7.033008 3.453315 8.296461 2.169183 10.454946 10.812838 7.737723 2.185076 8.336789 1.095851 8.227577 7.556106 6.721420 8.375807 5.066466 9.136093 10.516634 6.782265 4.356634 8.971351 2.513191 11.848340 8.052573 2.498146 9.044634 0.000000 0.2177558 0.0781782 0.0668903 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= 308 309 310 310 311 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 21115 NPrTT= 108987 LenC2= 18330 LenP2D= 57157. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 323 RedAO= T EigKep= 5.58D-04 NBF= 323 NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323 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= 309 309 310 310 311 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1175.08954385660 -1175.12396609812 -0.034422241517 -1175.35950157927 -0.235535481155 -1174.49649450796 0.863007071311 -1175.40608562791 -0.909591119949 -1175.48504745516 -0.078961827246 -1175.49051639561 -0.005468940457 -1175.49068568332 -0.000169287703 -1175.49087105486 -0.000185371540 -1175.49088003181 -0.000008976952 -1175.49088035449 -0.000000322680 -1175.49088041716 -0.000000062668 -1175.49088042525 -0.000000008094 -1175.49088042597 -0.000000000719 -1175.49088042611 -0.000000000142 -1175.49088042615 -0.000000000035 -1175.49088043 16 1.161885442906e+03 -7.844095611409e+03 2.949839747739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 335503 IEndB= 335503 NGot= 402653184 MDV= 402438974 LenX= 402438974 LenY= 402334204 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 9.91028384e-01 -1.18166710e+00 1.02045574e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021468006 0.004338964 -0.006143902 0.015000184 0.044471071 -0.071310469 -0.007708697 0.006397511 -0.013601626 -0.002486645 0.009607177 0.020318851 -0.004404750 -0.010687674 -0.020481552 -0.013631188 -0.003911655 0.009795589 0.002528470 -0.002632702 -0.007342138 0.004674484 0.006821540 0.001736863 -0.016033026 -0.046920404 0.069304557 0.010138947 -0.003648669 0.009728040 0.015792948 0.004620512 0.001135673 -0.001155435 -0.002148139 -0.010929162 -0.000588178 0.002527847 0.010348125 0.003674521 -0.006286267 -0.001090292 0.005001013 0.007138613 0.000657577 -0.002685707 -0.000584390 -0.006197591 -0.001840222 -0.000897141 0.006282780 -0.006823233 0.005380777 -0.008313193 0.006053073 -0.002443327 0.002389509 -0.010174241 0.008616299 0.002789956 -0.007979660 -0.011835115 -0.003685961 -0.009234235 0.003126228 -0.015700192 -0.007013828 -0.003741321 0.015436895 0.005696148 0.002013244 -0.002327947 -0.009554791 -0.006222191 0.005711855 0.011366230 -0.008276955 0.006428772 0.008683214 0.008112351 -0.006584704 0.009317524 -0.003157521 0.015420243 0.007283250 0.004383762 -0.015201754 0.002663109 -0.005188389 0.004157781 -0.002660400 0.001029427 -0.004386440 -0.003693467 -0.002706243 0.005448180 0.002362690 -0.006287147 -0.012905876 0.002850354 0.007340966 0.013337714 -0.000484314 0.000209177 -0.000582180 0.000053574 -0.003353463 0.005220783 0.000013623 0.002401710 0.004141710 0.000605383 0.000299183 -0.002042841 0.003493268 -0.004850179 -0.004649206 0.003735914 0.005651651 0.004828484 -0.000982801 0.000157251 -0.000270551 0.001881034 0.000132523 0.004597862 0.001294334 0.000241194 -0.005103237 0.003302565 -0.002797216 0.000370005 0.003136970 0.003557133 -0.000736990 0.071310469 0.012522358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1175.50444574757 -1175.50446890101 -0.000023153438 -1175.50446472503 0.000004175980 -1175.50446939094 -0.000004665917 -1175.50446951535 -0.000000124403 -1175.50446953750 -0.000000022152 -1175.50446953953 -0.000000002035 -1175.50446953960 -0.000000000062 -1175.50446953962 -0.000000000025 -1175.50446954 9 1.160827229608e+03 -7.792223387868e+03 2.924499262475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 335503 IEndB= 335503 NGot= 402653184 MDV= 402438974 LenX= 402438974 LenY= 402334204 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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0.054980 0.055528 0.058952 0.095114 0.099635 0.102734 0.107524 0.111662 0.113370 0.114999 0.119806 0.122298 0.125905 0.134488 0.139323 0.141419 0.145382 0.152410 0.152914 0.158328 0.159962 0.164346 0.165160 0.178423 0.191251 0.195240 0.201819 0.210299 0.214904 0.215705 0.218269 0.222401 0.224383 0.230364 0.232176 0.235520 0.247707 0.257099 0.260141 0.263540 0.273442 0.275037 0.280193 0.286086 0.291475 0.293037 0.298228 0.299940 0.306055 0.316332 0.324872 0.326095 0.333105 0.337405 0.340539 0.341353 0.347199 0.348431 0.350092 0.355410 0.358080 0.361483 0.363901 0.367518 0.368721 0.374219 0.379749 0.381250 0.383469 0.389483 0.391908 0.394635 0.397585 0.401659 0.402638 0.406909 0.412448 0.416566 0.419925 0.424127 0.427355 0.430393 0.436644 0.441254 0.446235 0.455317 0.457840 0.462432 0.472000 0.479742 0.483017 0.484265 0.497146 0.500659 0.501579 0.508537 0.512787 0.520151 0.530690 0.536156 0.551524 0.553377 0.564704 0.572336 0.584341 0.590429 0.593911 0.598504 0.606385 0.609584 0.610916 0.618027 0.628056 0.636964 0.645878 0.648698 0.656398 0.672490 0.678495 0.683770 0.698159 0.712946 0.722864 0.725175 0.736073 0.758073 0.773192 0.785994 0.796182 0.811209 0.818735 0.821812 0.829069 0.852719 0.855911 0.860357 0.877154 0.885224 0.906103 0.914175 0.921241 0.931563 0.934632 0.943551 0.945689 0.955891 0.959384 0.973467 0.979773 0.989048 1.001924 1.005452 1.029303 1.051541 1.052573 1.075508 1.088468 1.099854 1.114824 1.129844 1.133502 1.151248 1.164668 1.170340 1.179769 1.202043 1.216806 1.222131 1.257879 1.271283 1.301534 1.323533 1.333246 1.342876 1.364453 1.409054 1.421029 1.462502 1.473992 1.486705 1.515563 1.580543 1.761794 7.632222 22.266325 22.364594 22.400831 22.503148 22.516224 22.534869 22.555790 22.574600 22.581728 22.586244 22.597013 22.607507 22.654069 22.666410 22.679249 22.685670 22.692127 22.702497 22.725413 22.759838 22.773364 22.787335 22.798709 22.817585 31.497367 31.500430 31.565343 41.580715 29.116584 22.045159 22.045249 22.044913 15.953605 15.956963 15.953984 15.957329 15.953909 15.954881 15.953905 15.955543 15.955199 15.953973 15.954826 15.951343 15.955184 15.953431 15.951703 15.953279 15.956565 15.954484 15.956082 15.955208 15.952061 15.956586 15.954161 15.956027 2.585175 1.820971 1.819674 1.839714 1.389366 1.551178 1.535207 1.191076 1.417334 1.643276 1.630136 1.606399 1.662401 1.610901 1.676973 1.665060 1.676089 1.494057 1.488247 1.479213 1.546096 1.563257 1.544523 1.533636 1.464008 1.359696 1.333197 1.632355 1.374276 1.502001 1.455464 1.452173 1.358498 1.270003 1.295392 1.392611 1.276716 1.402516 1.399115 1.283965 1.351526 1.267005 1.314311 1.279702 1.406052 1.857140 1.222003 1.480503 1.479761 1.384497 1.629053 1.492448 1.457883 1.389958 1.315946 1.323129 1.164235 1.333624 1.155590 1.197903 0.761024 1.058298 1.275069 1.291619 1.970415 1.343875 1.275463 1.479127 1.538990 1.533383 1.735325 1.437855 1.438598 1.470668 1.560863 1.561521 1.719846 1.603606 1.674328 1.666790 1.024994 0.526604 1.208496 0.363068 1.145741 0.513939 1.257457 1.610186 1.508468 1.469605 1.433864 1.344574 1.329202 1.517485 1.622296 1.278704 1.375273 1.355467 1.409109 1.199320 1.334983 1.266869 1.395929 1.437746 1.292579 1.615271 1.466377 1.630597 1.527370 1.206500 1.244691 1.599754 1.161038 1.249418 1.486399 1.531671 1.347989 1.423646 1.591467 1.722221 1.533068 1.692972 1.655053 1.486566 1.704089 1.627214 1.474056 1.541575 1.446841 1.462370 1.476788 1.417562 1.706048 1.458415 1.925476 1.636543 1.776236 1.839788 1.872979 2.059749 1.531030 1.659453 1.917255 1.913064 1.670678 1.720177 1.594210 1.685719 1.695520 1.552917 1.747969 2.013315 1.674806 1.625178 2.509592 1.772303 1.808375 1.926339 1.884066 1.762172 1.675796 1.998793 1.960026 1.828065 2.012296 2.002832 2.061208 1.773004 1.676680 1.957535 1.900431 2.262006 1.822989 1.922366 2.174243 1.925301 2.593661 2.030720 2.345733 2.142776 1.758542 1.876098 1.834496 1.929011 2.041186 2.227924 2.211967 2.019007 1.945380 2.552940 2.229544 2.322603 2.453560 2.736229 2.778328 2.273082 2.422222 2.182634 2.892318 2.335987 2.358447 2.219848 2.419869 2.644716 2.786924 2.566322 2.383259 2.662601 2.323376 2.298633 2.245584 2.591096 2.367608 2.528165 2.894840 2.961902 2.422417 2.488720 2.600959 2.620431 2.664236 2.723923 2.910493 2.840564 2.811642 2.867499 2.819578 2.870665 2.906898 2.887933 2.925620 2.883972 2.855818 2.922879 2.761921 2.908538 2.909497 2.801505 2.796635 2.792359 2.788100 2.831530 2.715139 2.683159 2.667310 2.715227 2.800662 2.741373 2.697667 3.014233 2.717362 2.832033 2.756217 2.743945 2.993786 3.031420 2.979578 2.894026 3.010123 3.480201 3.596088 3.815276 3.055336 3.186770 4.090854 5.249359 3.399209 57.409417 57.406971 57.406142 57.406523 57.406951 57.406007 57.403775 57.408616 57.405153 57.407765 57.401684 57.400540 57.402183 57.406387 57.400471 57.399107 57.392153 57.398526 57.405864 57.386341 57.393098 57.394462 57.383484 57.389039 80.071935 80.072113 80.071595 105.840864 1.160827229608D+03 PT9779.300S Sat Mar 3 18:12:52 2018 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 Br O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.011173 -0.154422 -0.462712 -0.412208 -0.409941 -0.135390 0.446304 0.486871 -0.002109 0.171835 0.230135 0.069727 0.084627 -0.447466 -0.453304 0.187431 0.186897 -0.305234 -0.380276 -0.393330 -0.329034 -0.356659 -0.367577 -0.274957 -0.131765 -0.282400 -0.305497 -0.213582 -0.210129 0.308120 0.298483 0.284873 0.304095 0.298155 0.280706 0.251418 0.253473 0.259738 0.236348 0.231866 0.249124 0.225038 0.222915 0.226252 0.222389 0.00000 -9.97235 -9.96823 -9.96147 -9.94354 -9.93840 -9.93464 -9.93393 -9.93351 -9.92882 -9.92551 -9.92078 -9.91091 -9.91028 -9.91005 -9.90594 -9.90540 -9.90515 -9.90149 -9.90084 -9.89988 -9.89565 -9.89071 -9.88885 -0.94958 -0.90482 -0.89834 -0.88983 -0.79931 -0.76784 -0.75790 -0.75061 -0.73448 -0.71453 -0.71117 -0.67541 -0.67208 -0.66793 -0.66226 -0.65306 -0.63961 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1.42103 1.46250 1.47399 1.48670 1.51556 1.58054 1.76179 7.63222 22.26632 22.36459 22.40083 22.50315 22.51622 22.53487 22.55579 22.57460 22.58173 22.58624 22.59701 22.60751 22.65407 22.66641 22.67925 22.68567 22.69213 22.70250 22.72541 22.75984 22.77336 22.78733 22.79871 22.81758 31.49737 31.50043 31.56534 41.58072 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 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1.17432 0.81415 0.74478 0.53436 0.84765 0.87006 0.91606 0.16432 0.17463 0.12219 1.17448 0.81404 0.74027 0.68470 0.77230 0.87116 0.89190 -0.00350 0.19580 0.11273 1.17444 0.81407 0.76020 0.52694 0.93907 0.80192 0.85503 0.04859 0.14260 0.06356 1.17439 0.81414 0.75087 0.53254 0.85614 0.83987 0.91232 0.13275 0.10948 0.14725 1.17439 0.81414 0.75062 0.53283 0.84165 0.85427 0.91440 0.16451 0.08009 0.15144 1.17441 0.81417 0.75357 0.53184 0.86390 0.84889 0.88902 0.17908 0.16842 -0.00606 1.17442 0.81417 0.75372 0.53077 0.84402 0.86567 0.89109 0.19181 0.15568 -0.00663 0.49121 0.19610 0.51103 0.19467 0.51362 0.20934 0.49314 0.19792 0.49409 0.20183 0.50844 0.20882 0.51303 0.24332 0.51533 0.24209 0.51388 0.23378 0.51472 0.25537 0.51517 0.25880 0.51224 0.23973 0.51627 0.26272 0.51640 0.26464 0.51594 0.26111 0.51633 0.26390 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 Br O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.001901 -0.198735 -0.482318 -0.410259 -0.406911 -0.087078 0.436946 0.472329 -0.010938 0.144467 0.256912 0.072474 0.095251 -0.440375 -0.451215 0.204745 0.201986 -0.298123 -0.374387 -0.399090 -0.352061 -0.353912 -0.362537 -0.253884 -0.126402 -0.269746 -0.278333 -0.217232 -0.214699 0.312699 0.294302 0.277034 0.308937 0.304076 0.282736 0.243646 0.242586 0.252345 0.229910 0.226030 0.248033 0.221017 0.218964 0.222946 0.219764 0.00000 1.02962810e+00 -1.12244201e+00 1.27569376e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6171 -2.8530 3.2425 5.0500 -188.7285 -164.1358 -150.4588 3.7112 -8.3124 15.9988 -20.9541 3.6386 17.3155 3.7112 -8.3124 15.9988 291.4184 5.5467 23.8542 126.4194 -25.3254 23.8836 92.5382 -20.3875 15.9441 34.9402 -11937.3372 -4591.1570 -1529.0270 -25.6783 -69.9887 3.5579 174.3435 -27.0406 112.4733 -2429.3813 -2055.1453 -849.1499 -131.7287 -37.9299 17.6796 0 -1175.5044695 8.635E-9 4.739E-5 -15.5788682,2.7052053,12.8736629,2.7591543,-6.1800743,11.8947359 C01 [X(C24H16Br1N3O1)] 1.0296281 -1.122442 1.2756938 @ -0.000016404 0.000003449 -0.000000834 0.000035974 0.000129362 -0.000186365 0.000042627 0.000105233 -0.000041216 -0.000074029 -0.000055879 0.000058749 0.000038679 -0.000047301 -0.000002313 -0.000069722 -0.000246615 0.000087855 0.000046853 0.000050072 0.000057235 -0.000045537 0.000106278 -0.000075614 -0.000076538 -0.000046376 0.000162205 -0.000004171 -0.000017775 0.000078547 0.000057915 0.000002695 -0.000025585 -0.000026912 -0.000037346 -0.000005396 0.000058284 -0.000012446 0.000017805 0.000041958 0.000037454 -0.000067902 0.000036624 -0.000036824 0.000057735 0.000082147 0.000061971 -0.000026036 -0.000058574 0.000040431 -0.000030522 -0.000027698 0.000034196 -0.000072486 0.000007206 0.000006333 -0.000010130 -0.000045534 -0.000000276 0.000011706 -0.000010780 -0.000046911 0.000013653 -0.000007467 0.000041028 -0.000043210 -0.000035671 -0.000014600 0.000035695 0.000092531 -0.000015266 0.000013096 -0.000031211 -0.000033397 0.000001699 0.000010775 -0.000007515 -0.000031943 -0.000001609 0.000030751 0.000030233 0.000015302 -0.000004502 0.000021231 0.000016022 -0.000003628 -0.000026782 0.000000247 -0.000012791 -0.000013531 0.000007645 -0.000006410 -0.000003790 -0.000015635 0.000005183 0.000000631 -0.000011130 -0.000003040 -0.000009313 -0.000014573 -0.000001815 0.000013110 -0.000006143 -0.000003024 0.000011930 -0.000020458 -0.000005703 0.000008516 0.000012703 -0.000001559 0.000000269 -0.000003707 0.000009029 -0.000011899 0.000005309 -0.000001770 -0.000005733 0.000002338 0.000001640 0.000007961 0.000008333 -0.000006917 0.000000567 -0.000000418 0.000002512 -0.000000137 -0.000005182 0.000002992 -0.000001738 -0.000004848 -0.000004021 -0.000011209 -0.000005520 0.000003098 0.000013257 426.18029999999965 AuxInfo=1/0/N:26,27,28,29,20,21,22,23,25,19,18,14,15,24,12,13,10,7,8,16,17,11,9,6,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(18,19)(20,21)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.1/rA:45BrO1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s2s6;s9;s3s10;s7;s8;s4s7;s5s8;s4s12;s5s13;s10;s11;s12;s13;s16;s17;s1s18;s19s24;s20;s21;s22s26;s23s27;s3;s14;s15;s4;s5;s18;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000266636 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C24H16BrN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 426.18029999999965 0 1 AuxInfo=1/0/N:26,27,28,29,20,21,22,23,25,19,18,14,15,24,12,13,10,7,8,16,17,11,9,6,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(18,19)(20,21)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.1/rA:45BrO1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s2s6;s9;s3s10;s7;s8;s4s7;s5s8;s4s12;s5s13;s10;s11;s12;s13;s16;s17;s1s18;s19s24;s20;s21;s22s26;s23s27;s3;s14;s15;s4;s5;s18;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19208.inp" -scrdir="/scratch/" chk=000266636-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266636 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 79 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000293 0.000057 0.022791 0.006833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.229540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2531.3924271649 323 755 323 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.18029999999965 AuxInfo=1/0/N:26,27,28,29,20,21,22,23,25,19,18,14,15,24,12,13,10,7,8,16,17,11,9,6,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(18,19)(20,21)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.1/rA:45BrO1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s2s6;s9;s3s10;s7;s8;s4s7;s5s8;s4s12;s5s13;s10;s11;s12;s13;s16;s17;s1s18;s19s24;s20;s21;s22s26;s23s27;s3;s14;s15;s4;s5;s18;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.981675 0.000000 6.145420 3.613224 0.000000 8.952639 4.482506 4.539219 0.000000 8.896102 5.004061 4.256046 6.796011 0.000000 6.680912 2.522741 1.498021 3.756612 3.754856 0.000000 7.641544 3.120191 2.474993 2.280060 4.729244 1.519433 0.000000 7.568907 3.126808 2.479223 4.716140 2.281382 1.523759 2.545451 0.000000 5.536942 1.259698 2.393178 4.344040 4.559590 1.585276 2.563550 2.533301 0.000000 4.237297 2.463138 2.314917 5.269562 5.250275 2.452332 3.533835 3.468760 1.470181 0.000000 4.777809 3.581038 1.383290 5.295185 5.106445 2.389269 3.437785 3.433901 2.355025 1.429587 0.000000 8.884324 4.539333 3.217522 2.285211 5.042418 2.647230 1.455396 3.236353 3.967185 4.821903 4.413469 0.000000 8.601705 3.422297 3.886047 4.971767 2.288505 2.669359 3.203497 1.455404 3.353514 4.563513 4.791090 3.752753 0.000000 7.732148 3.121354 3.544124 1.399326 5.935790 2.610734 1.394380 3.719753 2.961968 3.949306 4.161958 2.290708 4.112535 0.000000 7.801358 4.240848 2.875049 5.963275 1.399852 2.597442 3.748622 1.395406 3.520912 4.049546 3.744992 4.195460 2.292732 5.021118 0.000000 9.605695 5.195951 4.414649 1.401020 6.371076 3.801660 2.328885 4.524658 4.836523 5.722104 5.443356 1.440021 4.824691 2.286083 5.591422 0.000000 9.359522 4.630815 4.746263 6.315836 1.401487 3.812530 4.504849 2.326757 4.508944 5.528051 5.640741 4.847696 1.440058 5.519992 2.284904 5.999172 0.000000 2.928432 3.162473 3.648209 6.354576 6.362345 3.844900 4.847894 4.765856 2.609230 1.412497 2.481699 6.172568 5.750029 5.035416 5.245991 6.964896 6.648272 0.000000 4.261468 4.867064 2.532131 6.396757 6.152852 3.777208 4.714057 4.737875 3.698618 2.468489 1.419939 5.531510 6.136216 5.369977 4.796583 6.502752 6.865606 2.882539 0.000000 9.639095 5.572059 3.581390 3.621647 4.728587 3.339190 2.649325 3.476142 4.871021 5.595848 4.927423 1.421622 4.015400 3.698164 4.012096 2.463262 4.747796 6.994363 5.908293 0.000000 9.178024 3.415834 4.804455 4.606867 3.622900 3.376469 3.421964 2.650741 3.778842 5.188294 5.641774 3.981937 1.420780 3.888691 3.699810 4.680892 2.461538 6.284009 7.048723 4.528840 0.000000 10.901442 6.594409 5.567817 2.553505 7.267231 5.092223 3.683069 5.662583 6.224963 7.067194 6.659122 2.500641 5.876016 3.670688 6.593352 1.411955 6.901117 8.320851 7.616233 2.884622 5.709347 0.000000 10.541533 5.589951 6.136993 7.185246 2.550826 5.111057 5.632784 3.682886 5.693781 6.798513 7.017840 5.882296 2.503159 6.502605 3.669066 6.878584 1.412608 7.848012 8.258085 5.759226 2.886207 7.664944 0.000000 1.966731 4.535149 4.179509 7.275861 7.189954 4.793245 5.791642 5.737472 3.826301 2.407919 2.811573 6.986172 6.874596 6.046623 6.000924 7.796160 7.677530 1.403916 2.463507 7.685788 7.539918 9.081820 8.938676 0.000000 2.928419 5.232519 3.757347 7.297312 7.108624 4.773582 5.742277 5.734248 4.252593 2.802709 2.428073 6.721260 7.045508 6.190893 5.821445 7.600667 7.780141 2.467668 1.409346 7.227931 7.873772 8.775212 9.127932 1.422564 0.000000 10.915239 6.874377 4.902217 4.176371 5.853392 4.726366 3.859158 4.835122 6.228498 6.943249 6.219159 2.437199 5.204605 4.655648 5.290288 2.796952 5.820421 8.326631 7.092141 1.407866 5.561656 2.469957 6.656717 8.968846 8.434396 0.000000 10.363961 4.598528 6.156010 5.708712 4.173527 4.761238 4.775648 3.858064 5.103329 6.499978 6.995219 5.159326 2.435019 5.155316 4.653828 5.733703 2.792800 7.519700 8.391039 5.551087 1.406921 6.584498 2.468998 8.801471 9.189390 6.406013 0.000000 11.487307 7.309454 5.746061 3.766637 7.024423 5.445730 4.258846 5.768401 6.799656 7.578012 6.971065 2.834960 6.017819 4.645889 6.444949 2.410870 6.805158 8.909685 7.855443 2.469466 6.077872 1.409558 7.549902 9.592204 9.130724 1.426537 6.876042 0.000000 10.989678 5.554628 6.718331 6.901287 3.763852 5.474699 5.720141 4.258843 5.919671 7.199463 7.588525 5.991302 2.835998 6.326155 4.644479 6.740803 2.409186 8.217149 8.922436 6.089366 2.470886 7.502153 1.408797 9.429630 9.749016 6.903054 1.426979 7.562552 0.000000 6.864492 4.530438 1.019441 4.584049 4.569219 2.197961 2.720461 3.001385 3.349571 3.271869 2.129021 2.989247 4.370068 3.857006 3.228483 4.192665 5.139764 4.548610 2.879690 3.060717 5.309429 5.161741 6.517908 4.908368 4.245937 4.257626 6.628037 5.163655 7.143274 0.000000 7.192872 2.627444 3.978376 2.174686 6.404574 3.023421 2.245261 4.172801 2.771901 3.725429 4.272660 3.357882 4.506631 1.087596 5.498504 3.313253 5.940751 4.577187 5.453471 4.747002 4.157973 4.653923 6.881772 5.672115 6.045524 5.741773 5.384346 5.705028 6.623846 4.484832 0.000000 7.444805 4.798723 2.694943 6.477703 2.176387 2.993487 4.228193 2.244749 3.875851 4.013580 3.417563 4.630729 3.359098 5.533209 1.087288 6.060409 3.312919 5.136066 4.206008 4.330827 4.747911 7.026881 4.652743 5.649528 5.265565 5.574302 5.739631 6.798623 5.703671 2.923418 6.013067 0.000000 9.428903 5.071565 5.467761 1.017445 7.748073 4.688531 3.256033 5.666426 5.085868 5.984462 6.109269 3.269824 5.827825 2.151707 6.945776 2.156925 7.188879 6.945751 7.157873 4.550521 5.294949 2.916949 7.974573 7.865392 7.961085 4.934249 6.289898 4.280479 7.559482 5.529990 2.553377 7.475433 0.000000 9.421790 5.933960 5.002212 7.766206 1.017216 4.683603 5.690917 3.258092 5.462083 6.014973 5.790154 5.920789 3.272347 6.929248 2.153977 7.269491 2.156575 7.053797 6.696515 5.448943 4.550253 8.090250 2.910509 7.775995 7.627915 6.478039 4.928756 7.724667 4.273914 5.240687 7.407927 2.558990 8.728271 0.000000 3.065611 3.006782 4.492403 6.653491 6.759902 4.381256 5.305619 5.198386 2.907078 2.178018 3.468970 6.713347 5.957528 5.308216 5.785527 7.412813 6.874966 1.093812 3.976208 7.639075 6.304831 8.805096 7.952062 2.193196 3.469879 8.979225 7.442190 9.493063 8.188092 5.443736 4.666501 5.826505 7.153856 7.473798 0.000000 5.102446 5.775643 2.871817 6.757559 6.437263 4.308836 5.124187 5.184792 4.554744 3.471468 2.201267 5.683787 6.631717 5.888241 5.081920 6.670196 7.270503 3.977043 1.094640 5.845252 7.626517 7.638445 8.681029 3.453934 2.175534 6.905401 8.962667 7.721504 9.427606 2.837129 6.129215 4.346642 7.544171 6.896485 5.070757 0.000000 9.379230 5.546071 3.236986 4.476852 3.876774 3.160289 2.993483 2.973312 4.744920 5.370973 4.615534 2.192094 3.655191 4.265935 3.169808 3.464595 4.144205 6.774283 5.558053 1.095754 4.482199 3.979747 5.243249 7.414668 6.904419 2.178916 5.486491 3.462354 5.811428 2.715116 5.228439 3.398138 5.455740 4.508040 7.465281 5.456159 0.000000 8.845207 2.920280 4.688352 3.765744 4.473689 3.196346 2.926359 2.989286 3.424507 4.890627 5.441062 3.641813 2.185509 3.041649 4.262399 4.100995 3.458797 5.947365 6.859635 4.502221 1.093195 5.223687 3.979184 7.237565 7.631855 5.521358 2.180414 5.829640 3.463986 5.219968 3.204351 5.223826 4.363739 5.451863 5.921317 7.488659 4.671676 0.000000 11.540782 7.253729 6.504861 2.898577 8.290372 5.994950 4.521004 6.635394 6.990527 7.839296 7.509723 3.497790 6.772937 4.218128 7.631603 2.195350 7.841756 9.022497 8.439836 3.980319 6.444800 1.095722 8.531580 9.789876 9.533076 3.466153 7.241999 2.185028 8.239479 6.132800 5.072751 8.086405 2.874809 9.131247 9.448057 8.484058 5.075322 5.857577 0.000000 11.210257 6.559772 6.898451 8.219971 2.893227 6.007744 6.611979 4.519227 6.608182 7.609916 7.761732 6.791579 3.499794 7.548518 4.213976 7.833971 2.196041 8.621652 8.922412 6.511087 3.982015 8.550354 1.095822 9.643963 9.787086 7.336718 3.466407 8.310037 2.185723 7.232819 7.946486 5.069069 9.027134 2.864383 8.745756 9.289123 5.892241 5.074940 9.438397 0.000000 3.005427 6.319497 4.681639 8.219384 7.996568 5.804575 6.733775 6.738756 5.345935 3.896952 3.424314 7.627222 8.079195 7.178145 6.718927 8.483559 8.755181 3.448176 2.170135 8.057389 8.946789 9.594431 10.110948 2.180241 1.094459 9.200750 10.260544 9.902028 10.784737 5.031197 7.047536 6.058153 8.858694 8.440948 4.363922 2.499871 7.716001 8.716167 10.336514 10.725221 0.000000 11.595681 7.724888 5.507253 5.270905 6.022780 5.467307 4.794344 5.383053 7.023888 7.671264 6.841426 3.432660 5.743653 5.698065 5.586871 3.892284 6.121996 9.062633 7.621226 2.170379 6.230120 3.450729 6.893917 9.635636 9.004563 1.095618 6.967346 2.180714 7.269779 4.779296 6.778906 5.780468 6.025065 6.497720 9.763375 7.320092 2.506489 6.338179 4.356662 7.434988 9.714811 0.000000 10.941702 5.044500 6.957972 5.855709 5.268085 5.505362 5.318318 4.793095 5.720957 7.163302 7.755781 5.687727 3.429796 5.438439 5.696280 6.017266 3.888161 8.116351 9.169684 6.208772 2.168095 6.801584 3.449756 9.447502 9.918611 6.954234 1.095594 7.226462 2.180879 7.437339 5.571848 6.776718 6.277117 6.019527 7.939520 9.781187 6.294837 2.508917 7.315277 4.357336 11.004109 7.575319 0.000000 12.521022 8.394102 6.783653 4.698066 7.918459 6.533153 5.352694 6.804796 7.895113 8.656228 8.006599 3.930367 6.999715 5.682484 7.412012 3.409401 7.699928 9.982660 8.830076 3.452065 7.026752 2.169487 8.355311 10.630388 10.118842 2.184050 7.716318 1.095616 8.344682 6.143327 6.722589 7.740830 5.073552 8.558574 10.577102 8.624857 4.354117 6.806594 2.511476 9.056603 10.849293 2.497267 8.013855 0.000000 11.963676 6.515681 7.813946 7.783630 4.695322 6.563211 6.753738 5.352927 6.962911 8.251389 8.676347 6.967686 3.931613 7.286344 5.681194 7.625977 3.408597 9.224867 10.008120 7.033008 3.453315 8.296460 2.169183 10.454946 10.812838 7.737722 2.185076 8.336788 1.095851 8.227577 7.556106 6.721419 8.375807 5.066465 9.136093 10.516634 6.782265 4.356634 8.971351 2.513190 11.848339 8.052572 2.498145 9.044633 0.000000 C24H16BrN3O 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 0 426.18029999999965 AuxInfo=1/0/N:26,27,28,29,20,21,22,23,25,19,18,14,15,24,12,13,10,7,8,16,17,11,9,6,1,4,5,3,2/E:(1,2)(3,4)(5,6)(7,8)(12,13)(15,16)(18,19)(20,21)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.1/rA:45BrO1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s2s6;s9;s3s10;s7;s8;s4s7;s5s8;s4s12;s5s13;s10;s11;s12;s13;s16;s17;s1s18;s19s24;s20;s21;s22s26;s23s27;s3;s14;s15;s4;s5;s18;s19;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177558 0.0781782 0.0668903 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= 21115 NPrTT= 108987 LenC2= 18330 LenP2D= 57157. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 323 RedAO= T EigKep= 5.58D-04 NBF= 323 NBsUse= 323 1.00D-06 EigRej= -1.00D+00 NBFU= 323 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= 309 310 311 311 311 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1175.11912900813 -1175.09099564394 0.028133364195 -1175.32870135936 -0.237705715427 -1175.38716496392 -0.058463604558 -1175.49248180360 -0.105316839673 -1175.50122150243 -0.008739698835 -1175.50381984229 -0.002598339857 -1175.50433921051 -0.000519368224 -1175.50441594718 -0.000076736668 -1175.50441713941 -0.000001192226 -1175.50441742083 -0.000000281422 -1175.50441746395 -0.000000043126 -1175.50441747042 -0.000000006463 -1175.50441747077 -0.000000000353 -1175.50441747073 0.000000000037 -1175.50441747087 -0.000000000134 -1175.50441747 16 1.160827482140e+03 -7.792223803616e+03 2.924499476840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 336031 IEndB= 336031 NGot= 402653184 MDV= 402438446 LenX= 402438446 LenY= 402333676 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652407 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= 760000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 137 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 8.58D+02 1.01D+01. AX will form 137 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 2.39D+02 1.92D+00. 135 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 1.61D+00 1.56D-01. 135 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.33D-03 4.47D-03. 118 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 3.87D-07 5.59D-05. 23 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 6.53D-11 8.16D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 9.64D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 686 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.967 5.382 249.338 -2.380 -10.978 266.532 674.924 13.142 437.600 -2.964 -32.861 685.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13499.700S Sat Mar 3 19:09:26 2018 -18.75331 -14.05002 -14.04371 -14.03184 -9.98750 -9.97234 -9.96823 -9.96147 -9.94354 -9.93839 -9.93464 -9.93393 -9.93351 -9.92882 -9.92551 -9.92078 -9.91091 -9.91027 -9.91004 -9.90593 -9.90540 -9.90514 -9.90149 -9.90084 -9.89988 -9.89565 -9.89070 -9.88885 -0.94958 -0.90481 -0.89833 -0.88983 -0.79932 -0.76785 -0.75790 -0.75062 -0.73448 -0.71452 -0.71117 -0.67540 -0.67207 -0.66793 -0.66226 -0.65306 -0.63961 -0.59626 -0.57007 -0.56140 -0.55868 -0.54380 -0.53562 -0.53155 -0.51905 -0.49815 -0.49201 -0.48433 -0.48054 -0.44989 -0.44053 -0.43544 -0.43026 -0.42506 -0.41700 -0.40999 -0.40695 -0.39838 -0.39614 -0.38837 -0.38557 -0.37840 -0.37698 -0.37234 -0.36925 -0.36355 -0.35521 -0.35154 -0.34645 -0.33968 -0.32879 -0.32589 -0.31828 -0.30884 -0.30642 -0.30111 -0.29971 -0.29056 -0.28937 -0.25551 -0.25316 -0.24783 -0.24468 -0.23912 -0.21034 -0.20636 -0.19706 -0.19070 -0.18394 -0.17468 -0.09779 -0.05059 -0.04599 -0.04074 -0.03815 -0.01667 -0.00978 -0.00452 0.01101 0.02423 0.04515 0.04627 0.04824 0.05503 0.05554 0.05898 0.09512 0.09964 0.10274 0.10753 0.11168 0.11337 0.11500 0.11982 0.12230 0.12591 0.13449 0.13932 0.14142 0.14539 0.15241 0.15291 0.15833 0.15996 0.16435 0.16517 0.17844 0.19126 0.19525 0.20184 0.21035 0.21491 0.21574 0.21829 0.22241 0.22439 0.23037 0.23219 0.23553 0.24772 0.25712 0.26015 0.26357 0.27344 0.27503 0.28019 0.28608 0.29147 0.29303 0.29824 0.29994 0.30608 0.31633 0.32486 0.32611 0.33313 0.33741 0.34053 0.34136 0.34720 0.34842 0.35010 0.35542 0.35807 0.36148 0.36390 0.36753 0.36873 0.37423 0.37973 0.38125 0.38346 0.38949 0.39191 0.39463 0.39757 0.40166 0.40264 0.40692 0.41244 0.41656 0.41993 0.42413 0.42736 0.43040 0.43665 0.44126 0.44624 0.45533 0.45785 0.46244 0.47202 0.47975 0.48300 0.48427 0.49716 0.50066 0.50159 0.50855 0.51279 0.52016 0.53069 0.53617 0.55152 0.55340 0.56472 0.57234 0.58437 0.59045 0.59394 0.59851 0.60639 0.60960 0.61092 0.61804 0.62806 0.63698 0.64590 0.64871 0.65641 0.67253 0.67850 0.68378 0.69817 0.71295 0.72287 0.72517 0.73608 0.75807 0.77323 0.78599 0.79618 0.81121 0.81874 0.82183 0.82908 0.85269 0.85592 0.86038 0.87715 0.88524 0.90610 0.91418 0.92124 0.93157 0.93463 0.94355 0.94570 0.95589 0.95938 0.97347 0.97979 0.98905 1.00193 1.00545 1.02931 1.05154 1.05257 1.07551 1.08848 1.09987 1.11483 1.12987 1.13350 1.15125 1.16467 1.17033 1.17979 1.20202 1.21684 1.22214 1.25791 1.27130 1.30155 1.32353 1.33328 1.34288 1.36445 1.40904 1.42104 1.46251 1.47400 1.48670 1.51557 1.58053 1.76181 7.63221 22.26633 22.36460 22.40083 22.50315 22.51623 22.53487 22.55579 22.57460 22.58173 22.58625 22.59702 22.60751 22.65407 22.66641 22.67925 22.68567 22.69213 22.70250 22.72542 22.75984 22.77337 22.78734 22.79871 22.81759 31.49737 31.50043 31.56534 41.58072 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 Br O N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.001896 -0.198758 -0.482434 -0.410197 -0.406794 -0.086660 0.436981 0.472341 -0.010956 0.144480 0.256910 0.072635 0.095307 -0.440653 -0.451276 0.204571 0.201744 -0.298148 -0.374302 -0.399090 -0.352010 -0.353902 -0.362455 -0.253909 -0.126380 -0.269770 -0.278332 -0.217247 -0.214709 0.312690 0.294331 0.277006 0.308929 0.304066 0.282741 0.243626 0.242561 0.252308 0.229907 0.226024 0.248020 0.221022 0.218962 0.222946 0.219771 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 Br O N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.001896 -0.198758 -0.169745 -0.101268 -0.102728 -0.086660 0.436981 0.472341 -0.010956 0.144480 0.256910 0.072635 0.095307 -0.146323 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5364 22.0137 31.4972 42.5187 54.9754 69.3549 108.3144 127.5606 135.6506 144.5750 158.0279 168.6320 220.6326 221.8319 226.0156 240.6851 261.2574 294.7526 317.1518 334.8071 349.7862 377.0758 407.6098 418.8236 422.1818 426.6061 448.1105 467.3977 511.5629 512.5317 528.5135 540.6746 544.6072 556.0444 573.9036 576.5329 591.5220 606.9786 617.5663 633.9771 644.5033 663.4870 668.9833 703.6449 747.9594 749.2215 751.1611 756.5861 760.0095 765.4006 768.7478 798.8519 809.3535 818.3632 829.5140 849.7994 853.0564 863.9164 867.7544 874.2818 883.8115 914.5803 934.3298 934.8028 951.0225 973.2660 973.5515 974.4212 1012.0896 1013.5146 1018.0611 1045.2648 1078.7413 1086.2479 1097.6281 1101.9335 1121.0942 1134.5282 1138.2174 1167.6912 1168.6215 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