Gaussian 09 GINC-KIMIK2101 CBGUSER 000002982 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 486.0482999999997 0 1 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47BrBrOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21070.inp" -scrdir="/scratch/" chk=000002982.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002982 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.8753 1.872 1.3598 1.4339 1.2227 1.3612 1.3848 1.1605 1.5004 1.4951 1.4919 1.4926 1.4953 1.4553 1.0866 1.4852 1.0862 1.0952 1.0958 1.0956 1.0952 1.0959 1.0955 1.3441 1.0898 1.4912 1.4773 1.0986 1.3949 1.3949 1.3948 1.0874 1.3948 1.0869 1.3949 1.3948 1.0862 1.0866 1.3832 1.3832 1.3949 1.086 1.395 1.0857 1.3948 1.0861 1.395 1.0859 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 115.2997 117.6956 117.313 119.7067 119.4587 117.0097 113.4987 120.4096 117.6929 118.2866 116.9687 113.51 120.0522 116.95 118.344 118.4961 113.145 110.7214 110.2851 113.0845 107.7629 107.9625 106.8035 110.7112 110.244 113.3229 107.7023 107.8423 106.7827 127.8824 114.993 117.119 127.0596 111.3615 121.5789 115.5304 121.0606 123.4089 109.9469 109.3468 106.9377 112.6114 108.3531 109.4795 120.0144 119.9888 119.9968 120.0005 119.7785 120.1833 119.996 120.7916 119.2123 120.0111 119.9855 120.0034 120.0068 120.0036 119.9896 119.9965 120.3294 119.6741 119.1538 119.1459 121.7003 119.147 122.266 118.5711 119.15 120.9322 119.9178 120.0072 120.023 119.969 119.9973 120.019 119.9837 119.9982 120.0033 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 2 2 -1 -2 180.2081 estimate D2E/DX2|estimate D2E/DX2 179.4786 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -0.0004 179.9837 175.8804 -59.9999 58.4494 -44.9882 134.9975 -44.9971 135.0065 -142.9586 3.1841 1.2651 147.4077 1.1549 144.6289 -142.1575 1.3164 -148.4851 92.3339 -27.1757 -79.3831 161.4359 41.9263 65.1366 -54.0444 -173.5539 -80.4849 160.4421 40.8289 -149.5444 91.3826 -28.2306 65.0142 -54.0588 -173.672 139.069 -4.1575 -2.3846 -145.611 86.4177 -94.4694 156.2393 -24.6478 -61.037 118.0759 -124.3012 55.6839 -54.1595 125.8256 90.9381 -89.0768 -179.9949 0.0028 0.9084 -179.0938 33.8852 -146.1337 -88.3183 91.6627 150.4321 -29.5868 179.9813 2.2077 0.0002 -177.7734 -179.9899 -0.089 -0.0088 179.8921 179.9925 0.0067 -2.243 177.7713 0.0105 179.9812 -179.892 0.0787 -179.9908 -0.0108 -0.0051 179.9749 -0.0036 -179.9836 -179.9742 0.0457 179.994 -1.4753 -0.0096 178.5211 -179.9982 -0.042 0.0054 179.9616 0.006 179.6913 -178.5793 1.106 0.0024 179.9853 -179.9543 0.0286 0.0015 179.7426 -179.6839 0.0571 -0.0058 -179.7468 -179.9887 0.2703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105726 LenC2= 18137 LenP2D= 55521. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 320 RedAO= T EigKep= 6.18D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00305 0.00469 0.00834 0.00894 0.01067 0.01686 0.01753 0.01878 0.01960 0.02049 0.02154 0.02155 0.02156 0.02157 0.02158 0.02159 0.02162 0.02165 0.02186 0.02189 0.02205 0.02212 0.02230 0.02235 0.02249 0.02353 0.02573 0.02704 0.02778 0.02866 0.02943 0.03357 0.03675 0.04075 0.04645 0.05536 0.05666 0.05813 0.05998 0.06077 0.06513 0.07285 0.08107 0.09163 0.09439 0.10236 0.12464 0.12742 0.15409 0.15681 0.15740 0.15941 0.15982 0.15995 0.15999 0.16000 0.16002 0.16004 0.16015 0.16027 0.16033 0.16065 0.16099 0.16203 0.16380 0.17987 0.18601 0.19451 0.19626 0.20087 0.21657 0.21721 0.22001 0.22060 0.22196 0.23046 0.23414 0.23477 0.23736 0.24260 0.24496 0.24831 0.25325 0.25946 0.26311 0.26419 0.27782 0.30810 0.32863 0.33201 0.33553 0.33779 0.33910 0.34089 0.34168 0.34183 0.34208 0.34232 0.34355 0.34862 0.35080 0.35130 0.35180 0.35215 0.35218 0.35256 0.35267 0.35274 0.35279 0.35288 0.35305 0.35310 0.36547 0.38050 0.40097 0.41728 0.42599 0.42608 0.43159 0.44161 0.46089 0.46401 0.46472 0.46528 0.46834 0.46995 0.48079 0.48364 0.49727 0.50701 0.53657 0.56607 0.92790 1.25300 RFO step: Lambda=-2.27861092D-08. 1 2 0.00063497 0.00000029 0.00000014 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.69287 3.68758 2.67369 2.86565 2.37061 2.66809 2.68901 2.25260 2.91280 2.95401 2.88586 2.89028 2.95917 2.79682 2.06763 2.80308 2.06834 2.09051 2.08953 2.08075 2.09001 2.08812 2.08640 2.56466 2.07506 2.87322 2.78235 2.09262 2.67355 2.67660 2.66849 2.06940 2.66950 2.06926 2.67183 2.66458 2.06877 2.06716 2.67233 2.66590 2.66980 2.06917 2.66897 2.06732 2.67307 2.07151 2.67351 2.06989 2.06903 2.00782 2.11671 2.05283 2.09205 2.10368 2.01154 1.97877 2.14294 1.99627 2.07954 1.97602 2.01552 2.18519 1.99720 2.12590 2.03819 1.93515 1.92978 1.91171 1.96243 1.88104 1.88826 1.88837 1.92502 1.91828 1.97561 1.88376 1.88460 1.87361 2.20760 2.05117 2.02441 2.13529 1.96762 2.18023 1.99166 2.12410 2.16742 1.92075 1.83426 1.86579 1.99706 1.92055 1.91939 2.10904 2.06974 2.10406 2.07864 2.10273 2.10175 2.08550 2.09208 2.10551 2.15164 2.01858 2.11054 2.10419 2.09259 2.08640 2.08325 2.07469 2.12524 2.13820 2.02419 2.11746 2.07388 2.10382 2.10543 2.07970 2.07899 2.12450 2.10589 2.08362 2.09365 2.10167 2.08529 2.09621 2.08768 2.09700 2.09851 3.15632 3.14508 0.00393 -3.12807 1.69261 -2.43223 -0.39274 -0.53817 2.67769 -0.70835 2.52003 -2.46475 0.12893 0.06186 2.65553 0.04571 2.54291 -2.43180 0.06541 -2.67649 1.53626 -0.56389 -1.44740 2.76535 0.66520 1.04157 -1.02887 -3.12902 -1.41731 2.79092 0.69626 -2.62468 1.58355 -0.51111 1.13361 -0.94134 -3.03600 2.30205 -0.16768 -0.15585 -2.62558 2.63635 -0.50208 -2.39494 0.74981 0.04816 -3.09027 -0.89471 2.25677 0.36752 -2.76418 2.87219 -0.25952 -3.13168 0.00919 0.00679 -3.13552 1.44776 -1.66598 -0.61256 2.55689 -2.78374 0.38571 -3.09837 0.05499 0.01482 -3.11500 3.11442 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0.00004 -0.00005 -0.00004 0.00001 0.00002 -0.00013 -0.00009 -0.00011 -0.00007 -0.00006 -0.00002 -0.00007 -0.00003 0.00008 0.00006 0.00005 0.00002 0.00003 0.00006 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00006 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00003 -0.00005 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00009 -0.00012 0.00000 0.00006 -0.00007 -0.00002 0.00001 0.00012 0.00002 0.00005 -0.00004 -0.00005 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00009 0.00004 0.00003 0.00010 -0.00003 -0.00015 -0.00006 -0.00003 0.00001 0.00016 -0.00010 0.00006 0.00003 0.00009 -0.00007 0.00002 -0.00009 0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00001 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-0.00022 0.00008 0.00001 0.00004 -0.00003 -0.00008 -0.00007 -0.00004 -0.00003 -0.00004 -0.00002 0.00003 0.00005 0.00002 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00009 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00007 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 3.69283 3.68767 2.67357 2.86565 2.37067 2.66802 2.68899 2.25261 2.91292 2.95403 2.88592 2.89024 2.95912 2.79684 2.06763 2.80312 2.06834 2.09051 2.08954 2.08073 2.09001 2.08812 2.08641 2.56466 2.07506 2.87322 2.78233 2.09263 2.67353 2.67662 2.66850 2.06940 2.66950 2.06927 2.67184 2.66458 2.06877 2.06717 2.67232 2.66592 2.66980 2.06917 2.66897 2.06732 2.67307 2.07150 2.67352 2.06990 2.06903 2.00787 2.11671 2.05274 2.09210 2.10371 2.01165 1.97874 2.14280 1.99621 2.07951 1.97603 2.01567 2.18509 1.99726 2.12593 2.03828 1.93508 1.92980 1.91162 1.96245 1.88103 1.88830 1.88838 1.92502 1.91827 1.97560 1.88377 1.88460 1.87362 2.20760 2.05118 2.02440 2.13528 1.96768 2.18018 1.99163 2.12417 2.16738 1.92070 1.83431 1.86579 1.99705 1.92052 1.91944 2.10910 2.06968 2.10406 2.07864 2.10276 2.10172 2.08551 2.09209 2.10549 2.15160 2.01863 2.11053 2.10418 2.09259 2.08641 2.08326 2.07464 2.12528 2.13816 2.02422 2.11746 2.07388 2.10378 2.10547 2.07969 2.07895 2.12455 2.10588 2.08362 2.09367 2.10167 2.08531 2.09620 2.08769 2.09699 2.09850 3.15638 3.14517 0.00374 -3.12828 1.69336 -2.43149 -0.39192 -0.53818 2.67767 -0.70809 2.52025 -2.46467 0.12896 0.06178 2.65541 0.04596 2.54297 -2.43170 0.06531 -2.67708 1.53572 -0.56440 -1.44808 2.76472 0.66461 1.04109 -1.02930 -3.12942 -1.41722 2.79101 0.69635 -2.62459 1.58365 -0.51102 1.13355 -0.94141 -3.03607 2.30232 -0.16747 -0.15581 -2.62560 2.63580 -0.50247 -2.39557 0.74935 0.04773 -3.09054 -0.89492 2.25654 0.36736 -2.76437 2.87214 -0.25959 -3.13139 0.00912 0.00692 -3.13576 1.44756 -1.66614 -0.61278 2.55670 -2.78400 0.38549 -3.09829 0.05501 0.01486 -3.11503 3.11434 -0.01245 0.00056 -3.12623 -3.08480 -0.02125 0.04509 3.10865 -0.01000 3.13595 3.11668 -0.02056 3.08126 -0.05682 0.01203 -3.12604 0.00380 -3.14142 3.14105 -0.00417 -3.06560 0.06461 -0.01530 3.11490 3.06545 -0.07452 0.00949 -3.13048 0.00931 -3.13905 -3.12089 0.01393 0.00244 3.13946 -3.14082 -0.00380 0.00226 3.14059 -3.13252 0.00581 -0.00823 3.13662 3.13796 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.003052 0.000635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.691296e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9542 1.9514 1.4149 1.5164 1.2545 1.4119 1.423 1.192 1.5414 1.5632 1.5271 1.5295 1.5659 1.48 1.0941 1.4833 1.0945 1.1063 1.1057 1.1011 1.106 1.105 1.1041 1.3572 1.0981 1.5204 1.4724 1.1074 1.4148 1.4164 1.4121 1.0951 1.4126 1.095 1.4139 1.41 1.0947 1.0939 1.4141 1.4107 1.4128 1.095 1.4124 1.094 1.4145 1.0962 1.4148 1.0953 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 115.0397 121.2787 117.6186 119.8658 120.5317 115.2529 113.3749 122.7817 114.3776 119.1491 113.2178 115.4806 125.202 114.4309 121.805 116.7795 110.8761 110.5682 109.5327 112.4391 107.7757 108.1891 108.1955 110.2956 109.9091 113.1941 107.9317 107.9796 107.3497 126.4864 117.5231 115.9902 122.3433 112.7363 124.9179 114.1137 121.702 124.1843 110.0509 105.0952 106.9021 114.4229 110.0394 109.9731 120.8393 118.5872 120.554 119.0972 120.4777 120.4216 119.4903 119.8674 120.6368 123.2799 115.6562 120.925 120.5611 119.8967 119.5417 119.3616 118.8709 121.7672 122.5098 115.9774 121.3212 118.8243 120.5399 120.6325 119.158 119.1173 121.7247 120.6587 119.3828 119.9574 120.4169 119.4783 120.1042 119.6151 120.1491 120.2356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 2 -1 180.8436 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 0.2251 -179.2251 96.9796 -139.3563 -22.5022 -30.8351 153.4205 -40.5855 144.3872 -141.2197 7.3872 3.5441 152.1509 2.619 145.6982 -139.3317 3.7474 -153.3514 88.0213 -32.3084 -82.9297 158.443 38.1133 59.6774 -58.9499 -179.2796 -81.2061 159.9078 39.8925 -150.3832 90.7307 -29.2846 64.9513 -53.9349 -173.9502 131.8976 -9.6076 -8.9293 -150.4344 151.0516 -28.7671 -137.2201 42.9611 2.7596 -177.0592 -51.2633 129.3032 21.0576 -158.3759 164.5644 -14.8691 -179.4319 0.5267 0.3893 -179.6521 82.9508 -95.4534 -35.097 146.4988 -159.4964 22.0994 -177.5236 3.1509 0.8492 -178.4763 178.4432 -0.7094 0.0343 -179.1183 -176.7439 -1.2161 2.582 178.1097 -0.5741 179.6748 178.5719 -1.1792 176.5421 -3.256 0.6892 -179.1089 0.2176 -179.9904 179.9695 -0.2385 -175.6454 3.6993 -0.8789 178.4657 175.6369 -4.2703 0.5455 -179.3616 0.5344 -179.8537 -178.8096 0.8023 0.1396 179.8774 -179.9558 -0.218 0.1299 179.9425 -179.4798 0.3328 -0.4725 179.7151 179.7913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 486.0482999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47BrBrOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.169702 0.000000 6.582308 5.985199 0.000000 7.623944 6.620751 2.312601 0.000000 7.706869 7.642953 4.977020 7.224986 0.000000 9.231609 7.580027 3.396945 3.352067 6.250237 0.000000 5.125615 3.898686 3.546045 3.082369 7.635477 5.317688 0.000000 4.226612 3.294617 2.936400 3.530066 6.310108 5.231643 1.500384 0.000000 5.290677 4.722552 2.350785 2.367007 6.729373 4.881221 1.495107 1.495321 0.000000 6.296165 4.378828 3.972000 3.039604 8.068544 4.658460 1.491898 2.555605 2.579739 0.000000 4.946918 4.105222 4.854683 4.193749 8.870333 6.744936 1.492587 2.588154 2.547560 2.495865 0.000000 2.814997 2.842867 3.941184 4.822251 6.457930 6.571164 2.565102 1.455347 2.533092 3.811081 2.977136 0.000000 6.564494 5.780239 1.359823 1.222706 6.287872 3.611103 2.581696 2.559398 1.485190 2.972727 3.824678 3.772911 0.000000 1.875268 1.872002 5.148538 6.026141 6.984374 7.512394 3.445401 2.515350 3.788430 4.493932 3.579991 1.344110 5.018626 0.000000 7.946354 7.215655 1.433914 2.728376 4.886860 2.637744 4.778215 4.298011 3.673973 4.899622 6.126700 5.348591 2.360465 6.512296 0.000000 8.214188 7.730179 2.395567 4.196104 3.658649 3.489312 5.889175 5.099278 4.736250 6.120545 7.235858 5.902550 3.644639 6.966186 1.491207 0.000000 8.588330 7.303185 2.375267 2.796441 5.542262 1.160517 4.911199 4.659357 4.186951 4.577593 6.341492 5.917897 2.830688 6.965405 1.477257 2.469802 0.000000 7.446446 7.039233 2.782987 4.941809 2.386879 4.175316 5.928007 4.852384 4.887210 6.260735 7.264975 5.429452 4.127617 6.314621 2.500069 1.394879 3.289757 0.000000 9.461767 9.117656 3.626380 5.125712 4.150823 4.215222 7.161347 6.440415 5.942359 7.367884 8.472101 7.211706 4.766220 8.299512 2.499801 1.394942 3.318564 2.416017 0.000000 8.091745 7.919557 4.142653 6.316547 1.361152 5.318109 7.224936 6.046703 6.181801 7.599606 8.521590 6.425278 5.497483 7.181436 3.781664 2.415902 4.522883 1.394757 2.789671 0.000000 9.977387 9.813146 4.750429 6.461428 3.658400 5.349582 8.266922 7.382030 7.045580 8.534764 9.571432 7.988222 5.991772 8.976515 3.781487 2.415923 4.543935 2.789621 1.394781 2.415854 0.000000 9.355537 9.278673 4.957110 6.968784 2.386654 5.820279 8.294638 7.213718 7.147943 8.635848 9.593472 7.645336 6.297231 8.480881 4.280912 2.789705 5.036833 2.415913 2.415919 1.394851 1.394786 0.000000 6.447665 6.705376 4.880692 7.166197 1.384772 6.729467 7.068771 5.637530 6.223804 7.689174 8.166532 5.513764 6.088202 5.916885 5.183826 4.201711 5.958650 2.858352 4.948800 2.349983 4.673465 3.515393 0.000000 6.002435 6.811430 4.676454 6.952931 2.386866 7.116957 6.846197 5.431748 5.839145 7.690373 7.804947 5.136362 5.826222 5.669608 5.141544 4.258344 6.189419 3.144200 4.958878 2.845263 4.774731 3.814638 1.383220 0.000000 5.955234 6.010912 5.526504 7.696477 2.386711 7.187938 7.116842 5.650965 6.534278 7.679936 8.154330 5.395842 6.593657 5.492396 5.992656 5.198261 6.561650 3.814907 6.095038 3.494675 5.899735 4.726472 1.383152 2.416007 0.000000 4.881778 6.212858 5.164188 7.297034 3.658603 7.916558 6.650710 5.212016 5.766710 7.673005 7.388806 4.555472 6.100129 4.901796 5.933305 5.309404 6.992016 4.258338 6.136902 4.189116 6.088862 5.197980 2.395495 1.394867 2.789715 0.000000 4.823620 5.323152 5.944993 8.008786 3.658596 7.980557 6.929075 5.440178 6.469703 7.662645 7.757016 4.846211 6.836974 4.695747 6.684450 6.089281 7.323684 4.775139 7.086729 4.654758 7.006003 5.899824 2.395549 2.789788 1.394955 2.415943 0.000000 4.177418 5.437870 5.779727 7.819511 4.150875 8.318117 6.693466 5.216397 6.093859 7.659120 7.363494 4.393623 6.603839 4.356664 6.657841 6.136965 7.520097 4.958966 7.104691 4.932984 7.086381 6.094837 2.766102 2.415980 2.416096 1.394766 1.394950 0.000000 4.672020 3.279772 2.754746 3.675753 5.631060 4.604935 2.224230 1.086607 2.211431 2.715090 3.499063 2.135512 2.714832 2.908799 3.946498 4.620057 4.122288 4.239654 6.007303 5.417113 6.888894 6.639802 5.068169 5.116454 5.002730 5.085967 4.971655 5.013663 0.000000 5.211004 5.252580 2.904902 2.926404 7.136334 5.749589 2.210679 2.228349 1.086172 3.475675 2.689760 2.724082 2.157245 4.010091 4.199496 5.173655 4.951300 5.365457 6.265983 6.580493 7.333192 7.469760 6.547046 5.938467 6.950487 5.735793 6.778192 6.183666 3.107487 0.000000 7.179345 5.402526 4.377367 2.839570 8.830581 4.770123 2.140473 3.427679 3.014864 1.095247 2.804877 4.673771 3.186278 5.440023 5.148121 6.506414 4.757553 6.855399 7.645416 8.232561 8.901151 9.159329 8.531742 8.472920 8.627612 8.504041 8.658273 8.596868 3.688355 3.753828 0.000000 6.257967 3.949008 4.927584 4.127872 8.641884 5.404320 2.135414 3.082211 3.476308 1.095768 2.713603 4.109718 4.025550 4.475276 5.866430 7.009494 5.452778 7.015121 8.294367 8.303672 9.409288 9.413482 8.196384 8.282018 8.010221 8.172519 7.897057 7.979733 3.170549 4.319912 1.769900 0.000000 6.650794 4.604080 3.478215 2.825280 7.342481 3.683966 2.169731 2.685900 2.795789 1.095563 3.458935 4.075426 2.732593 4.792825 4.216049 5.380547 3.697656 5.514520 6.627045 6.843554 7.767987 7.861375 7.104578 7.253141 7.119759 7.409503 7.279102 7.422230 2.424096 3.838569 1.771982 1.759279 0.000000 4.720836 3.518866 5.631703 5.082151 9.297385 7.312352 2.140934 3.031324 3.424101 2.803903 1.095226 3.210745 4.690417 3.393401 6.909970 7.962351 7.012201 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5.425814 4.785127 5.499990 4.102110 4.917322 4.179492 2.900660 2.473557 5.279430 4.991428 4.825587 3.856750 4.375302 2.875106 0.000000 8.541423 7.997487 2.044750 2.652231 5.689223 3.179101 5.169027 4.889664 3.962850 5.342367 6.390354 5.918412 2.591627 7.168021 1.098636 2.112441 2.114641 3.341060 2.603643 4.492003 3.974227 4.742841 5.997197 5.776322 6.911031 6.538170 7.559457 7.391660 4.735475 4.282671 5.395618 6.383585 4.793644 7.281054 6.579750 6.555754 5.813236 0.000000 6.538313 5.966107 2.494371 4.677922 2.633449 4.133537 5.145358 3.971947 4.261856 5.500183 6.479493 4.524585 3.733766 5.327686 2.703630 2.152875 3.329662 1.087434 3.399764 2.157073 3.876607 3.402373 2.672260 3.040531 3.306096 3.899794 4.110331 4.362736 3.273235 4.841765 6.212422 6.166617 4.781588 6.981602 7.196778 6.593950 4.649122 3.685823 0.000000 10.164556 9.773715 3.988503 5.032814 5.237596 4.240118 7.440048 6.912910 6.210352 7.574051 8.712790 7.783782 4.914214 8.946746 2.720323 2.163183 3.410638 3.406230 1.086857 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5.706846 2.724154 5.612380 5.581726 4.323670 0.000000 10.664556 7.537195 7.514101 9.260083 2.587959 6.646696 10.003360 9.043934 9.515338 9.686202 11.491995 9.682613 8.736503 9.263364 6.880761 5.870741 6.615264 4.502273 6.577083 3.861994 6.138791 4.855137 2.165388 3.443025 1.093977 3.922568 2.194648 3.454840 8.018928 10.348941 10.379554 10.012335 8.652980 11.780877 12.115654 11.884062 10.744526 7.776836 4.213220 7.654091 6.976896 4.832463 4.341874 0.000000 6.599272 3.451200 5.954118 8.044133 4.651662 6.520153 6.923504 5.804849 6.975377 6.812344 8.140131 6.042261 6.999025 5.339135 6.424517 6.022515 6.330838 4.967417 7.032911 5.119609 7.136707 6.275484 3.426919 2.171947 3.925066 1.096194 3.439782 2.179709 4.823216 7.823442 7.822069 6.738409 6.103365 8.066720 9.007111 8.516321 7.116608 7.515648 4.355317 7.911323 8.087164 6.677940 2.508621 5.018713 0.000000 10.796489 7.610708 8.500629 10.571028 4.572540 7.480356 10.446225 9.514197 10.308352 9.991359 11.850595 10.056311 9.801912 9.494698 8.186759 7.477609 7.683473 6.081164 8.435078 5.776620 8.201312 6.960949 3.426252 3.929451 2.171885 3.439950 1.095340 2.180788 8.435995 11.229911 10.780814 10.041008 9.019875 11.906877 12.540735 12.339939 11.153354 9.210375 5.434027 9.490772 9.123292 7.030901 5.024235 2.526732 4.347627 0.000000 9.022140 5.952192 7.851305 10.054160 5.329765 7.417195 9.104737 8.145429 9.229080 8.715055 10.360709 8.508444 9.070544 7.836730 7.992948 7.533464 7.555805 6.256791 8.613545 6.246194 8.594172 7.507500 3.910879 3.447182 3.445441 2.180684 2.181817 1.094884 7.109256 10.149447 9.631150 8.557478 7.899370 10.233428 11.145604 10.850613 9.584632 9.094809 5.486183 9.591407 9.569499 7.751388 4.354185 4.363555 2.511834 2.515490 0.000000 0.1358732 0.0861055 0.0652795 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= 312 312 312 312 312 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 20910 NPrTT= 105726 LenC2= 17695 LenP2D= 53603. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 320 RedAO= T EigKep= 7.26D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 305 305 305 305 305 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1154.79022735781 -1154.73768096381 0.052546393998 -1155.09500404448 -0.357323080666 -1155.11538102050 -0.020376976022 -1155.29878769592 -0.183406675423 -1155.30590520406 -0.007117508137 -1155.30832072219 -0.002415518135 -1155.30858349917 -0.000262776979 -1155.30868830085 -0.000104801676 -1155.30869073368 -0.000002432832 -1155.30869093763 -0.000000203947 -1155.30869097780 -0.000000040174 -1155.30869098216 -0.000000004358 -1155.30869098252 -0.000000000361 -1155.30869098264 -0.000000000121 -1155.30869098269 -0.000000000053 -1155.30869098 16 1.134024133185e+03 -7.569744063959e+03 2.835877216640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818724. IVT= 330324 IEndB= 330324 NGot= 2818572288 MDV= 1499291485 LenX= 1499291485 LenY= 1499188644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.56781499e-01 7.14410408e-01 1.50624224e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005813551 0.029408150 0.015245050 0.009281217 -0.003862095 -0.029187091 -0.006483096 0.025045318 -0.000828406 -0.011266235 -0.046509231 -0.000536103 -0.023731271 0.018903232 -0.023666533 0.008437412 -0.035587651 -0.060379662 0.017343921 -0.015868067 -0.007621686 -0.009494240 0.024618520 -0.009919269 -0.021883438 -0.005750235 0.013033836 0.002117726 -0.009692218 -0.012460386 0.012874374 0.002117265 0.006817029 -0.003098276 0.011191200 0.013079588 0.040912560 0.024634173 0.011521562 -0.008723735 -0.013328826 0.007533728 -0.011635154 -0.022327326 -0.000134911 -0.000968622 0.008044092 -0.001451583 -0.011838858 0.030025566 0.053983214 0.010988559 -0.003256120 -0.007195083 -0.003324959 -0.012578836 0.006760627 0.000456102 -0.020399551 0.010028701 -0.005574033 -0.003301913 -0.000479628 -0.016192034 0.006459352 -0.000623197 0.000444812 -0.002788782 -0.000971440 0.003195627 0.001508388 0.024253238 0.001721687 0.006962603 -0.019349140 0.001902752 0.000501954 0.008715660 0.004161219 0.006706589 -0.005330427 0.011866183 0.009302552 0.004053656 -0.002485143 -0.003383020 -0.007588798 0.000630339 0.002643507 0.006720924 0.000257121 -0.006539610 0.000756085 0.004950454 0.002592206 -0.004097079 -0.005116088 -0.001843909 -0.002302065 0.005078571 0.003399115 -0.003464975 0.002692717 -0.006083569 0.000861393 -0.000850025 0.004783719 0.003910615 -0.000159737 0.004711898 0.006267646 -0.000773955 -0.009828958 0.000353404 0.004169291 0.003116378 0.000774705 0.001209544 -0.006140695 0.002638047 -0.005003961 -0.001761415 0.001913895 -0.002971980 0.005455364 -0.001011489 -0.004533605 -0.005363334 0.000911817 -0.003565396 -0.002596740 -0.004899402 0.000991723 0.000122128 0.006327340 0.002853661 0.003181497 -0.004610489 0.005322722 0.003357334 0.001647078 0.060379662 0.013414397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1155.35683273078 -1155.35684844808 -0.000015717297 -1155.35684834666 0.000000101423 -1155.35684850849 -0.000000161839 -1155.35684852337 -0.000000014870 -1155.35684853084 -0.000000007479 -1155.35684853146 -0.000000000618 -1155.35684853152 -0.000000000061 -1155.35684853137 0.000000000149 -1155.35684853 9 1.131907434137e+03 -7.403760540168e+03 2.754223097900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818724. IVT= 330324 IEndB= 330324 NGot= 2818572288 MDV= 1499291485 LenX= 1499291485 LenY= 1499188644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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0.24725 0.48062 -0.61753 -0.51625 0.65193 0.07956 0.17743 0.09467 -0.02313 0.05839 1.08591 -0.54721 -0.15177 0.21990 -0.65831 0.61107 -1.57872 -0.12321 2.05523 0.32483 -0.20172 -0.82162 -2.53068 -1.11865 0.61021 -0.14784 0.71122 0.10890 -0.12669 -0.07990 0.01731 -0.32228 -0.91658 -2.17401 0.01263 -0.04323 -0.24475 -0.07304 0.10013 -0.06694 0.02972 -0.01218 0.00013 0.01365 0.00554 0.14871 -0.01184 0.01341 0.00906 -0.00615 -0.00023 0.00119 0.01362 0.00311 -0.00885 0.00677 0.00502 -0.00204 -0.00720 -0.04926 -0.01026 0.00062 -0.00168 0.00142 -0.01670 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.21698 0.78002 1.27466 1.30464 1.06663 0.45982 0.47083 0.28560 0.01657 0.01646 0.01269 1.21641 0.78492 1.18412 1.21112 1.25787 0.39118 0.40634 0.43835 0.01479 0.01426 0.02108 1.13248 0.85916 0.95414 0.92266 1.05023 1.19908 1.14324 0.28886 0.39497 0.34430 1.13253 0.85914 0.97540 0.86325 1.19393 1.04922 1.13189 0.36899 0.27917 0.39326 1.13226 0.85941 0.93915 0.90990 1.18565 1.02002 1.24431 0.38263 0.23374 0.40215 1.16047 0.82957 0.95703 0.76176 0.80601 0.82756 1.06337 0.21554 0.21526 0.15259 1.17438 0.81409 0.74073 0.43038 0.83297 0.85974 0.87269 -0.02577 0.05485 -0.06437 1.17425 0.81408 0.73519 0.58106 0.91736 0.82884 0.90677 0.14449 0.08386 0.08406 1.17422 0.81412 0.73022 0.58760 0.86379 0.87172 0.92886 0.09844 0.11066 0.19326 1.17421 0.81428 0.72377 0.72449 0.94638 0.92878 0.84777 0.22824 0.21966 0.12426 1.17423 0.81430 0.72589 0.71187 0.87283 0.92508 0.91851 0.14656 0.22960 0.20584 1.17440 0.81404 0.76116 0.40524 0.84404 0.88854 0.87187 0.13034 -0.13903 0.10490 1.17466 0.81385 0.80845 0.24932 0.87758 0.79767 0.75942 0.05418 0.08182 0.10617 1.17466 0.81399 0.72886 0.90670 0.80685 0.87448 0.77459 0.22239 0.10612 0.18506 1.17438 0.81392 0.74011 0.67907 0.75499 0.98925 0.83618 0.00009 0.13605 0.06009 1.17437 0.81394 0.75466 0.38982 0.83675 0.88760 0.87041 0.00191 -0.24253 -0.03470 1.17461 0.81368 0.78362 0.34510 0.78757 0.78503 0.94506 0.22916 0.22297 0.11678 1.17430 0.81393 0.74506 0.58936 0.85831 0.89252 0.89068 0.20671 0.11889 0.23595 1.17437 0.81404 0.75058 0.58128 0.84076 0.92072 0.85830 0.14374 0.22039 0.13803 1.17446 0.81398 0.77494 0.31080 0.87519 0.76519 0.89141 0.08053 0.01903 -0.05556 1.17441 0.81413 0.75633 0.52416 0.83978 0.89125 0.87520 0.13467 0.00746 0.17850 1.17436 0.81407 0.75146 0.57224 0.85993 0.90691 0.85553 0.20945 0.09027 0.15507 1.17447 0.81401 0.77482 0.32445 0.88192 0.80567 0.83986 -0.02611 0.07740 -0.00058 1.17434 0.81407 0.75071 0.52835 0.89601 0.86995 0.86550 0.06230 0.15830 0.21825 1.17436 0.81410 0.75150 0.55231 0.93687 0.85254 0.83500 0.19254 0.12284 0.14848 1.17442 0.81411 0.75656 0.52849 0.92807 0.83867 0.83450 0.13553 0.07551 0.10129 1.17443 0.81416 0.75773 0.51877 0.90716 0.84808 0.84528 -0.00832 0.14431 0.19134 1.17440 0.81418 0.75398 0.53439 0.90538 0.85917 0.84303 0.04123 0.18631 0.14793 0.50857 0.20794 0.51011 0.22092 0.50814 0.27526 0.50825 0.27024 0.50820 0.23151 0.50744 0.26275 0.50863 0.25901 0.51334 0.27587 0.50808 0.26027 0.49844 0.21491 0.50922 0.20628 0.51231 0.22165 0.51477 0.24953 0.51066 0.22493 0.51236 0.22203 0.51127 0.22963 0.51557 0.25885 0.51530 0.25265 0.51520 0.25161 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 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.095103 0.059543 -0.289116 -0.246775 -0.309224 0.010826 0.310318 -0.269959 -0.372882 -0.731834 -0.724705 0.144498 0.276879 -0.593696 -0.184130 0.547778 -0.203579 -0.525711 -0.442199 0.350029 -0.195889 -0.389308 0.334088 -0.337762 -0.380542 -0.187160 -0.192951 -0.260002 0.283491 0.268976 0.216607 0.221510 0.260298 0.229811 0.232362 0.210795 0.231655 0.286659 0.284508 0.266041 0.235696 0.264413 0.265617 0.259100 0.225582 0.232050 0.233190 0.00000 8.09591598e-01 -1.59968581e-01 5.61508996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0578 -0.4066 1.4272 2.5371 -163.5614 -181.1422 -191.5633 -8.8637 -2.1561 -13.8778 15.1943 -2.3866 -12.8077 -8.8637 -2.1561 -13.8778 -131.4370 -98.8900 -187.4935 -61.5189 -102.1155 -59.0316 -65.7300 -17.0362 -138.7555 15.1099 -8630.9934 -6683.2668 -4353.9115 443.1019 -1531.1114 686.9214 -109.5109 -1532.4285 -100.1660 -2498.0696 -1989.4836 -1726.6782 -139.2507 -442.2608 154.8649 0 -1155.3568485 4.964E-9 1.321E-5 11.2965565,-1.7743428,-9.5222137,-6.5899599,-1.603017,-10.3177789 C01 [X(C22H19Br2N1O3)] 0.8095916 -0.1599686 0.561509 @ 0.000004472 0.000006934 -0.000014403 -0.000002297 0.000008745 -0.000011930 0.000019819 -0.000024671 0.000040772 -0.000017927 -0.000032157 0.000016308 0.000010951 -0.000018861 0.000003082 -0.000002885 -0.000006284 0.000002418 0.000041594 -0.000037321 0.000010225 -0.000035248 0.000029496 -0.000005064 0.000008818 0.000027397 0.000015538 -0.000017114 0.000003394 -0.000020014 -0.000007210 0.000000895 -0.000015014 0.000010183 -0.000007272 0.000000971 0.000007186 0.000062484 -0.000056978 0.000014455 -0.000012195 0.000019220 -0.000007074 -0.000017867 -0.000010344 0.000000442 0.000020019 -0.000008053 -0.000005304 0.000006664 0.000009058 0.000001665 -0.000009998 0.000003306 -0.000002877 -0.000003389 0.000008760 -0.000009097 0.000025523 0.000005410 0.000004316 -0.000001870 0.000006726 0.000001597 -0.000007272 0.000009926 -0.000004850 -0.000004305 0.000008817 0.000000399 0.000001042 -0.000001002 -0.000001412 0.000009045 -0.000008493 0.000004889 0.000000670 -0.000001792 -0.000009986 -0.000005020 0.000000466 -0.000003156 -0.000003734 0.000000302 -0.000001013 -0.000008744 -0.000010570 -0.000003354 -0.000002458 -0.000002274 0.000007494 0.000000751 -0.000003292 -0.000002159 0.000005820 -0.000000669 -0.000000689 -0.000007373 0.000001429 0.000001959 0.000001541 -0.000005584 0.000001336 0.000001552 -0.000005594 0.000000766 0.000002569 -0.000002793 0.000005040 0.000005880 -0.000004744 -0.000001766 0.000000231 0.000010126 -0.000002460 0.000002272 0.000001584 0.000002130 0.000000307 0.000005442 0.000004436 0.000000607 0.000006326 0.000002528 0.000004986 0.000002449 -0.000004940 -0.000006016 -0.000002817 -0.000003354 -0.000006218 0.000006958 -0.000003383 -0.000002608 -0.000001291 -0.000003474 -0.000001479 0.000000085 -0.000003441 -0.000001708 -0.000002990 486.0482999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47BrBrOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000002982 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H19Br2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 486.0482999999997 0 1 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47BrBrOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17301.inp" -scrdir="/scratch/" chk=000002982-Freq.chk nprocshared=8 mem=21GB #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 000002982 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 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.115630 0.024948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.044417e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2362.2731284906 320 738 320 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486.0482999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47BrBrOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.277590 0.000000 6.848153 4.891983 0.000000 7.407548 6.334890 2.339795 0.000000 8.866725 5.981852 5.615736 7.054861 0.000000 9.754785 7.152369 3.396214 5.072133 5.759695 0.000000 5.506309 4.803950 3.137000 3.738950 8.228272 5.724263 0.000000 4.334905 3.360541 2.895890 3.812484 7.173243 5.840939 1.541389 0.000000 5.440307 4.701972 2.413366 2.429860 7.463140 5.604163 1.563194 1.565925 0.000000 6.696512 5.431544 3.108048 4.229407 8.198221 4.761963 1.527131 2.624972 2.683501 0.000000 5.597537 5.716689 4.602233 4.718186 9.694604 7.125013 1.529469 2.657648 2.612048 2.554363 0.000000 2.906562 2.936961 4.227716 4.843341 7.766777 7.239125 2.652672 1.480014 2.626839 3.912920 3.106457 0.000000 6.550870 5.275468 1.414857 1.254475 6.640144 4.601142 2.705023 2.664720 1.483328 3.196273 3.918636 3.853866 0.000000 1.954180 1.951382 4.966853 5.825357 7.446079 7.804834 3.884463 2.533989 3.814784 4.956224 4.387464 1.357159 4.832378 0.000000 8.157888 5.967719 1.516435 2.745839 5.037578 2.664306 4.595800 4.396385 3.799323 4.355362 6.025694 5.672608 2.473374 6.301242 0.000000 8.103566 5.761478 2.488440 3.489313 3.754980 3.574702 5.564406 4.971838 4.568249 5.549790 7.008740 6.003166 3.328609 6.361356 1.520444 0.000000 8.970984 6.506629 2.372828 3.980973 5.279277 1.192027 5.075879 5.068460 4.693876 4.385404 6.519554 6.443943 3.559903 7.040711 1.472354 2.516105 0.000000 8.137968 5.402769 3.275488 4.765790 2.485058 3.714694 6.183963 5.399323 5.383201 6.070378 7.683774 6.324432 4.363745 6.420316 2.553196 1.414784 2.959068 0.000000 8.362271 6.394266 3.361685 3.439198 4.229906 4.832200 6.216937 5.579974 4.954997 6.455784 7.537325 6.435270 3.692503 6.796480 2.525640 1.416396 3.742162 2.458689 0.000000 8.408634 5.716560 4.503960 5.722738 1.411892 5.046457 7.284111 6.310760 6.371248 7.328025 8.744054 7.006700 5.423918 6.887944 3.839914 2.436944 4.344489 1.412102 2.821597 0.000000 8.643502 6.671083 4.576026 4.695658 3.692141 5.909183 7.324529 6.479839 6.030773 7.657250 8.629948 7.123457 4.916303 7.255285 3.826002 2.443701 4.907358 2.831032 1.412640 2.437669 0.000000 8.667542 6.360014 5.050373 5.706517 2.391881 6.007437 7.806365 6.811913 6.667500 8.046959 9.186318 7.391815 5.667961 7.301428 4.346735 2.826928 5.158713 2.458692 2.451388 1.413872 1.410033 0.000000 8.542132 5.434638 5.743952 7.529884 1.422962 5.699960 8.049699 6.980857 7.532781 7.908578 9.506252 7.543212 6.896052 7.113550 5.402111 4.390173 5.401374 2.994334 5.171786 2.470726 4.876155 3.675452 0.000000 7.281329 4.100568 5.193685 7.110777 2.487479 5.661499 7.071523 5.921739 6.691816 7.010663 8.467639 6.373909 6.300188 5.858747 5.232293 4.434591 5.302146 3.184054 5.320688 3.032462 5.225213 4.219418 1.414135 0.000000 9.714636 6.547300 6.913219 8.785303 2.402822 6.294150 9.199161 8.199098 8.796643 8.908142 10.661676 8.786924 8.144787 8.320433 6.475404 5.547486 6.229625 4.134312 6.370785 3.639693 6.046176 4.790541 1.410733 2.462531 0.000000 7.393606 4.179145 5.982221 8.067575 3.756839 6.210762 7.420798 6.321073 7.319325 7.244720 8.740059 6.691792 7.122128 6.065453 6.192312 5.624188 6.049965 4.410693 6.624680 4.415339 6.620351 5.630719 2.433565 1.412798 2.828880 0.000000 9.784218 6.583886 7.518234 9.569948 3.703240 6.795311 9.461307 8.481755 9.273912 9.086708 10.869338 9.007905 8.789046 8.453906 7.270784 6.535355 6.877759 5.138003 7.491098 4.851727 7.282744 6.068470 2.434433 2.834117 1.412361 2.445468 0.000000 8.715668 5.541011 7.110827 9.252259 4.235195 6.756897 8.647416 7.639144 8.611612 8.315729 9.977188 8.061753 8.336570 7.437523 7.149298 6.572186 6.798482 5.256084 7.605328 5.169394 7.534063 6.425263 2.815999 2.456622 2.453484 1.414528 1.414758 0.000000 4.705501 2.872381 2.472923 4.023406 6.271643 5.116489 2.228280 1.094144 2.236106 2.728484 3.560595 2.186526 2.796205 2.760123 3.882462 4.358761 4.403868 4.569429 5.167418 5.506686 6.022306 6.176746 5.980773 4.912271 7.157875 5.288620 7.411746 6.583607 0.000000 5.356865 5.233230 3.343452 2.604988 8.168698 6.583062 2.248740 2.279155 1.094520 3.561250 2.697357 2.804125 2.134321 4.028432 4.591427 5.246477 5.621691 6.157006 5.371412 7.027961 6.371872 7.136109 8.337794 7.508327 9.649576 8.186359 10.176201 9.517290 3.142806 0.000000 7.620265 6.501156 3.547691 4.244194 8.888562 4.861074 2.177836 3.519280 3.144198 1.106252 2.817626 4.792571 3.459693 5.934105 4.587782 5.943690 4.550633 6.623169 6.780855 7.937172 8.076076 8.593526 8.690008 7.896574 9.668174 8.189854 9.903309 9.213550 3.727142 3.866519 0.000000 6.715744 5.500477 4.036082 5.316189 8.718486 5.330297 2.164238 3.110037 3.570732 1.105733 2.795711 4.166638 4.240000 5.074506 5.270706 6.402623 5.131116 6.750553 7.391525 7.982740 8.536906 8.805894 8.260623 7.265723 9.171800 7.286431 9.181213 8.293740 3.152605 4.393293 1.786986 0.000000 6.932023 5.157005 2.385453 4.016220 7.236452 3.743482 2.197312 2.763629 2.865040 1.101085 3.519701 4.182439 2.935461 5.057804 3.501008 4.679792 3.382624 5.101362 5.723404 6.399669 6.910044 7.207963 6.943142 6.130835 7.907005 6.417573 8.125796 7.441512 2.452694 3.902553 1.787913 1.787565 0.000000 5.506634 5.724962 5.299379 5.724972 10.138353 7.586035 2.176227 3.102376 3.504436 2.855699 1.105985 3.334261 4.819661 4.432006 6.752794 7.719002 7.098785 8.246297 8.358057 9.301190 9.412947 9.850370 9.802850 8.673873 10.891901 8.770105 10.958405 9.962967 3.880565 3.691738 3.240997 2.648930 3.854206 0.000000 6.669439 6.746603 4.950882 4.794588 10.327648 7.219835 2.170548 3.552629 3.119957 2.763688 1.104984 4.161224 4.187633 5.468315 6.244531 7.377584 6.669048 8.172870 7.879883 9.308883 9.066602 9.725333 10.197850 9.239239 11.333183 9.551047 11.579720 10.747990 4.384120 3.132571 2.571997 3.080887 3.791228 1.787936 0.000000 5.086395 5.744165 5.031146 4.801712 9.936782 7.872156 2.210973 2.863245 2.729294 3.525645 1.104077 2.872356 4.139054 4.149151 6.455912 7.288473 7.148177 8.010120 7.637680 8.953935 8.639876 9.254165 9.830896 8.781316 11.056495 9.127245 11.322180 10.429835 3.918231 2.397359 3.809020 3.837477 4.383788 1.787747 1.779771 0.000000 2.943860 3.921653 4.934880 5.117929 8.759007 8.040487 2.894649 2.213191 2.903944 4.323834 2.808497 1.098077 4.286514 2.086570 6.387506 6.794160 7.221640 7.251770 7.096897 7.933717 7.811174 8.206957 8.600874 7.452303 9.863682 7.783263 10.103406 9.153945 3.144442 2.699338 5.047539 4.571919 4.807227 3.065883 3.825639 2.226145 0.000000 8.725826 6.826230 2.121858 2.260747 5.875361 3.209969 4.868562 4.886519 3.949617 4.694400 6.159878 6.157544 2.489237 6.928204 1.107369 2.166080 2.123191 3.437546 2.622160 4.590165 4.023631 4.832876 6.386825 6.287640 7.453761 7.287817 8.312571 8.241531 4.585309 4.565077 4.696752 5.707476 4.004027 7.002142 6.217760 6.537359 6.726265 0.000000 8.225597 5.275656 3.342284 5.231897 2.751907 3.143193 6.067215 5.359653 5.533769 5.736069 7.593458 6.359812 4.635582 6.436464 2.773999 2.184590 2.666088 1.095080 3.452142 2.181574 3.925897 3.450455 2.746916 2.805943 3.719031 3.798003 4.515251 4.551363 4.407882 6.434344 6.329643 6.285907 4.696404 8.040812 8.087595 8.045515 7.346581 3.798427 0.000000 8.575314 6.935195 3.463123 2.810646 5.324795 5.177373 6.091377 5.640157 4.734432 6.409794 7.292295 6.513652 3.415431 7.048895 2.716758 2.179439 4.046876 3.447727 1.095006 3.916429 2.184289 3.445598 6.245860 6.317963 7.448202 7.583194 8.544053 8.607908 5.419506 4.995230 6.592849 7.426037 5.804222 8.206471 7.520922 7.337082 7.032164 2.373770 4.353302 0.000000 9.076240 7.401060 5.405647 5.112246 4.560204 6.883824 7.998491 7.163436 6.602255 8.450860 9.210456 7.698898 5.522498 7.837469 4.700369 3.436984 5.858037 3.925765 2.176159 3.429071 1.094745 2.169987 5.812776 6.183923 6.953672 7.586704 8.222740 8.504048 6.824235 6.783203 8.822851 9.370368 7.777930 10.048069 9.620338 9.115716 8.286084 4.711450 5.020583 2.516397 0.000000 9.115753 6.888048 6.104986 6.699753 2.573444 7.018928 8.766547 7.687033 7.612642 9.063203 10.118766 8.133503 6.681300 7.909460 5.440442 3.920514 6.218910 3.438375 3.452516 2.165450 2.192916 1.093895 3.918120 4.600186 4.890638 5.978233 6.202745 6.668870 7.057570 8.025579 9.645350 9.792279 8.234344 10.762409 10.700473 10.130526 8.939943 5.909527 4.338239 4.364243 2.525808 0.000000 6.387942 3.298596 4.472149 6.257321 2.748186 5.577588 6.263241 5.024444 5.770232 6.385100 7.633248 5.418257 5.442822 4.930875 4.687230 3.891215 5.017868 2.865675 4.681082 2.820137 4.652834 3.836550 2.184569 1.094961 3.453247 2.184349 3.928929 3.450737 4.080003 6.525116 7.288625 6.720574 5.577966 7.901100 8.431206 7.864715 6.476599 5.706846 2.724155 5.612380 5.581726 4.323670 0.000000 10.664556 7.537195 7.514101 9.260082 2.587959 6.646696 10.003360 9.043934 9.515338 9.686202 11.491995 9.682613 8.736503 9.263364 6.880761 5.870740 6.615264 4.502272 6.577082 3.861994 6.138791 4.855137 2.165387 3.443025 1.093977 3.922567 2.194649 3.454841 8.018927 10.348941 10.379553 10.012335 8.652980 11.780878 12.115653 11.884061 10.744526 7.776836 4.213219 7.654091 6.976895 4.832463 4.341875 0.000000 6.599272 3.451200 5.954119 8.044133 4.651662 6.520153 6.923504 5.804849 6.975378 6.812344 8.140131 6.042261 6.999025 5.339135 6.424517 6.022515 6.330839 4.967417 7.032911 5.119609 7.136707 6.275484 3.426919 2.171947 3.925066 1.096194 3.439782 2.179708 4.823216 7.823442 7.822069 6.738409 6.103366 8.066720 9.007111 8.516322 7.116609 7.515648 4.355317 7.911324 8.087164 6.677940 2.508621 5.018713 0.000000 10.796489 7.610708 8.500630 10.571028 4.572541 7.480356 10.446226 9.514198 10.308353 9.991359 11.850596 10.056312 9.801912 9.494699 8.186760 7.477609 7.683474 6.081165 8.435078 5.776621 8.201312 6.960950 3.426252 3.929452 2.171886 3.439951 1.095341 2.180788 8.435995 11.229912 10.780814 10.041008 9.019875 11.906878 12.540735 12.339939 11.153354 9.210376 5.434027 9.490773 9.123292 7.030901 5.024236 2.526733 4.347628 0.000000 9.022139 5.952191 7.851305 10.054160 5.329766 7.417195 9.104737 8.145429 9.229080 8.715055 10.360709 8.508444 9.070543 7.836730 7.992948 7.533464 7.555805 6.256791 8.613544 6.246194 8.594172 7.507501 3.910879 3.447182 3.445441 2.180684 2.181817 1.094884 7.109255 10.149447 9.631149 8.557477 7.899369 10.233428 11.145604 10.850613 9.584632 9.094809 5.486183 9.591407 9.569499 7.751388 4.354185 4.363556 2.511834 2.515491 0.000000 C22H19Br2NO3 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 0 486.0482999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47BrBrOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1358732 0.0861055 0.0652795 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= 20910 NPrTT= 105726 LenC2= 17695 LenP2D= 53603. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 320 RedAO= T EigKep= 7.26D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 305 305 305 305 305 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1154.89842359407 -1154.81697547013 0.081448123936 -1155.12895769581 -0.311982225677 -1155.23784251360 -0.108884817786 -1155.34478165391 -0.106939140308 -1155.35409544951 -0.009313795606 -1155.35641390541 -0.002318455895 -1155.35669260091 -0.000278695505 -1155.35681237823 -0.000119777320 -1155.35681822247 -0.000005844242 -1155.35681854368 -0.000000321210 -1155.35681860145 -0.000000057767 -1155.35681861098 -0.000000009535 -1155.35681861184 -0.000000000854 -1155.35681861191 -0.000000000076 -1155.35681861203 -0.000000000114 -1155.35681861 16 1.131907657038e+03 -7.403760924735e+03 2.754223320594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819248. IVT= 330848 IEndB= 330848 NGot= 2818572288 MDV= 1499290961 LenX= 1499290961 LenY= 1499188120 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571494 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335502583. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 5.62D+02 8.30D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 2.04D+02 2.96D+00. 141 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 1.20D+00 1.80D-01. 141 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.02D-03 3.12D-03. 110 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 2.16D-07 4.01D-05. 11 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 2.39D-11 4.85D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 3.20D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 688 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.132 -22.120 304.893 -10.763 21.631 259.655 508.410 -53.764 545.315 -31.732 71.936 511.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5759.100S 2017-04-13T01:06:09.000+02:00 -18.82973 -18.81186 -18.78099 -14.03593 -10.05119 -10.01872 -10.01192 -9.98448 -9.97631 -9.96637 -9.95817 -9.94772 -9.94754 -9.94629 -9.94483 -9.92652 -9.92587 -9.92317 -9.92184 -9.91881 -9.91748 -9.91745 -9.91477 -9.91275 -9.91159 -9.90073 -1.02660 -0.99304 -0.95103 -0.85599 -0.83460 -0.80970 -0.80479 -0.78490 -0.75366 -0.74625 -0.71245 -0.70482 -0.69173 -0.68752 -0.67860 -0.66620 -0.64275 -0.61831 -0.59195 -0.57317 -0.55871 -0.55094 -0.53913 -0.53240 -0.51129 -0.50641 -0.49749 -0.46769 -0.46030 -0.45166 -0.44795 -0.43815 -0.43096 -0.43029 -0.42306 -0.41219 -0.41084 -0.40372 -0.40196 -0.39971 -0.38796 -0.38421 -0.37763 -0.36597 -0.36363 -0.36133 -0.35464 -0.35138 -0.34843 -0.34577 -0.34234 -0.33715 -0.33109 -0.32586 -0.32420 -0.31980 -0.31358 -0.30883 -0.30531 -0.29936 -0.29735 -0.28759 -0.28174 -0.27412 -0.27245 -0.26234 -0.25272 -0.24624 -0.23880 -0.23597 -0.22109 -0.20392 -0.09496 -0.08039 -0.07893 -0.05819 -0.05245 -0.04710 -0.04261 -0.03907 -0.03323 -0.02614 0.01309 0.03409 0.03596 0.05309 0.05484 0.05890 0.06156 0.06468 0.06627 0.07781 0.08039 0.08139 0.08541 0.09378 0.09600 0.10831 0.11326 0.11806 0.12073 0.12233 0.12694 0.12891 0.13059 0.13804 0.14227 0.14433 0.14579 0.14906 0.15464 0.16017 0.16996 0.17809 0.17899 0.18712 0.19306 0.19391 0.19722 0.20192 0.20912 0.21363 0.21833 0.22193 0.22605 0.23858 0.24136 0.25017 0.25293 0.25699 0.26150 0.26655 0.27409 0.27764 0.27878 0.28483 0.28878 0.29356 0.29643 0.30869 0.31022 0.31801 0.32278 0.32517 0.32716 0.33336 0.33919 0.34099 0.34744 0.35023 0.35747 0.35943 0.36049 0.36698 0.36859 0.37191 0.37626 0.37930 0.38303 0.38615 0.39109 0.39220 0.39570 0.39923 0.40288 0.40643 0.41271 0.41581 0.42010 0.42530 0.42653 0.43516 0.43755 0.44057 0.44299 0.44777 0.45360 0.46058 0.46347 0.46932 0.47452 0.47847 0.47920 0.48939 0.49317 0.49729 0.50128 0.51187 0.52019 0.52821 0.53506 0.54432 0.57284 0.58242 0.58506 0.59017 0.59766 0.60429 0.60615 0.61287 0.61707 0.62421 0.63651 0.64336 0.64725 0.65779 0.67278 0.68424 0.70642 0.71127 0.72889 0.73436 0.75276 0.76167 0.77912 0.79276 0.81340 0.82051 0.83622 0.84901 0.86630 0.87916 0.90016 0.91159 0.91682 0.92211 0.93743 0.94558 0.95946 0.96293 0.96783 0.98129 0.98738 1.00256 1.00945 1.01998 1.02828 1.05080 1.06046 1.06978 1.08625 1.09204 1.09586 1.12628 1.12977 1.14887 1.16284 1.18222 1.18504 1.20048 1.21343 1.23994 1.25472 1.27388 1.27884 1.28917 1.30400 1.33331 1.36513 1.39291 1.39766 1.47434 1.48000 1.69389 1.76254 1.80383 7.23899 7.89167 22.27417 22.29900 22.31186 22.39695 22.49246 22.50001 22.51123 22.52638 22.55954 22.56298 22.60585 22.61487 22.62568 22.63808 22.64072 22.64488 22.64658 22.66292 22.68979 22.69163 22.76231 22.76462 31.47011 41.49462 41.54649 41.56945 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 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.095121 0.059564 -0.289104 -0.246774 -0.309185 0.010664 0.310394 -0.270062 -0.373140 -0.731776 -0.724729 0.144565 0.276860 -0.593761 -0.184076 0.547697 -0.203283 -0.525615 -0.442126 0.349977 -0.195884 -0.389339 0.333959 -0.337701 -0.380469 -0.187168 -0.192921 -0.260012 0.283632 0.269047 0.216615 0.221522 0.260270 0.229783 0.232361 0.210787 0.231657 0.286558 0.284457 0.266041 0.235697 0.264417 0.265582 0.259086 0.225567 0.232048 0.233197 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 Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C 0.095121 0.059564 -0.289104 -0.246774 -0.309185 0.010664 0.310394 0.013570 -0.104093 -0.033369 -0.051799 0.376222 0.276860 -0.593761 0.102482 0.547697 -0.203283 -0.241158 -0.176085 0.349977 0.039813 -0.124922 0.333959 -0.072119 -0.121382 0.038399 0.039127 -0.026814 0.00000 -9.91003037e-01 4.70959161e-02 1.12139653e-01 3.08131653e+02 -2.21204511e+01 3.04893475e+02 -1.07625721e+01 2.16311948e+01 2.59654975e+02 -4.4339 -3.6426 -0.7866 0.0002 0.0005 0.0005 9.6469 14.9571 17.0439 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1008 14.9446 17.0172 19.1040 28.7554 35.4218 48.9121 56.0468 60.3306 75.2835 80.4067 94.8761 116.2796 148.0787 150.6410 166.1612 188.1435 195.3325 201.4034 216.2387 220.3044 231.7239 249.0790 282.0577 282.8864 300.7548 322.0623 343.0263 370.0292 378.9590 395.2465 410.4242 415.3855 424.1170 452.6199 463.1454 474.9781 480.3838 531.6220 548.3864 561.8523 576.5198 602.0284 612.6640 622.5376 639.7291 671.3282 691.3990 696.5079 699.7428 729.2749 742.2912 764.2434 794.3926 811.2697 823.8966 835.0359 842.4164 852.6485 884.8099 899.8296 913.0726 914.7915 921.3449 955.8143 960.5790 969.0202 977.3458 984.1246 986.9830 987.8019 988.9534 997.5571 1003.9803 1020.6394 1046.5355 1077.5209 1083.4813 1088.5169 1115.6366 1130.2404 1140.9607 1168.1424 1173.1441 1177.8593 1193.6045 1197.6179 1226.2103 1237.0455 1268.0125 1275.8620 1280.3944 1286.4582 1309.1095 1328.1687 1336.5367 1381.5257 1391.9521 1392.5988 1395.5116 1411.2851 1440.2185 1446.2554 1463.8929 1470.9588 1472.6319 1478.3072 1484.1050 1491.9991 1594.2142 1595.4394 1605.5222 1613.4954 1615.5428 1625.3725 2204.7921 2981.4406 2984.8821 3018.8889 3067.1186 3074.5538 3081.9944 3111.0860 3121.8755 3129.0089 3140.6499 3142.7982 3144.3726 3150.3473 3152.4861 3154.7998 3159.5341 3163.2040 3175.3297 3176.4049 8.9638 7.9706 11.7895 7.8866 6.0417 4.9730 6.5740 6.8369 6.1076 6.5964 8.3252 8.5335 4.5939 6.3768 2.8842 3.5267 3.0506 2.4683 2.4385 2.4552 2.3716 4.5176 5.2588 3.4810 4.6831 5.7986 6.9528 4.3882 2.8219 5.3006 4.0222 2.9366 4.6450 5.6631 3.5761 4.4550 3.8556 3.4021 6.0093 4.9294 7.7092 5.5261 5.3805 5.9800 5.8686 6.3189 5.2235 2.2932 3.9932 2.7872 3.9243 6.5007 1.7155 2.7786 2.0379 5.3088 1.3283 2.4204 2.2681 4.7748 1.5109 1.5207 1.5923 2.6003 4.1302 1.3709 1.3663 1.4354 1.6659 5.2228 2.8431 1.4092 3.5621 1.3977 2.0933 1.5225 1.5112 1.3996 1.6117 2.4074 2.8275 1.9571 1.1880 1.1474 1.1335 2.2412 2.7562 1.8175 2.4415 1.4354 1.3971 1.6633 1.4977 1.3505 1.4718 1.5745 8.0295 1.2604 7.5397 2.1225 1.3536 2.3508 2.5626 1.0510 2.2790 1.0511 2.5185 1.0909 1.0646 6.2755 6.5469 6.5131 6.5932 8.5567 10.2443 12.5921 1.0364 1.0376 1.0826 1.0990 1.0989 1.0991 1.0979 1.0886 1.0858 1.0886 1.0874 1.0905 1.0924 1.0867 1.0933 1.0934 1.0963 1.1000 1.0987 0.0004 0.0010 0.0020 0.0017 0.0029 0.0037 0.0093 0.0127 0.0131 0.0220 0.0317 0.0453 0.0366 0.0824 0.0386 0.0574 0.0636 0.0555 0.0583 0.0676 0.0678 0.1429 0.1922 0.1632 0.2208 0.3090 0.4249 0.3042 0.2276 0.4485 0.3702 0.2915 0.4722 0.6002 0.4316 0.5630 0.5125 0.4626 1.0006 0.8734 1.4339 1.0822 1.1490 1.3225 1.3400 1.5236 1.3870 0.6459 1.1414 0.8041 1.2297 2.1104 0.5903 1.0331 0.7902 2.1232 0.5457 1.0120 0.9715 2.2024 0.7208 0.7470 0.7851 1.3005 2.2231 0.7453 0.7559 0.8078 0.9506 2.9976 1.6345 0.8120 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