Gaussian 09 GINC-KIMIK2019 CBGUSER 000236845 EM64L-G09RevD.01 12-Jan-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 520.0463999999998 0 1 AuxInfo=1/0/N:21,23,22,24,25,27,26,28,11,12,13,14,19,20,29,30,17,18,15,16,1,2,9,10,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,30.1/rA:48BrBrO1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8s11;s8s12;s3s7s9;s4s8s10;s5s9;s6s10;s17;s18;s19;s20;s19;s20;s21;s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8547.inp" -scrdir="/scratch/" chk=000236845.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236845 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 79 79 16 16 16 16 14 14 14 14 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 15 16 17 18 11 12 15 13 14 16 15 17 39 16 18 40 13 31 32 14 33 34 35 36 37 38 19 20 21 23 22 24 25 41 26 42 27 43 28 44 29 45 30 46 29 47 30 48 1.9126 1.9126 1.2165 1.2165 1.2036 1.2036 1.4902 1.4925 1.4429 1.4925 1.4902 1.4429 1.4235 1.44 1.0305 1.4235 1.4401 1.0304 1.5531 1.1155 1.1112 1.5531 1.1168 1.1117 1.1168 1.1117 1.1155 1.1112 1.4947 1.4947 1.4015 1.4014 1.4015 1.4014 1.3986 1.1052 1.3986 1.1052 1.397 1.0914 1.397 1.0914 1.3959 1.0924 1.3959 1.0924 1.3982 1.091 1.3982 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 13 13 14 15 15 17 16 16 18 7 7 7 13 13 31 7 7 7 14 14 33 8 8 8 11 11 35 8 8 8 12 12 37 3 3 7 4 4 8 5 5 9 6 6 10 17 17 21 18 18 22 19 19 25 20 20 26 19 19 27 20 20 28 21 21 29 22 22 30 23 23 29 24 24 30 1 1 25 2 2 26 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 30 30 30 12 15 15 14 16 16 17 39 39 18 40 40 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 7 9 9 8 10 10 9 19 19 10 20 20 21 23 23 22 24 24 25 41 41 26 42 42 27 43 43 28 44 44 29 45 45 30 46 46 29 47 47 30 48 48 25 27 27 26 28 28 111.1694 121.2621 112.3703 111.1685 112.3692 121.2601 124.1939 118.489 117.1304 124.1946 118.4891 117.1308 112.9658 106.7246 110.6782 109.9325 110.7061 105.4873 111.9854 109.0409 107.643 110.7746 110.7649 106.4247 111.9846 109.041 107.6431 110.7744 110.7657 106.4246 112.9651 106.7245 110.6784 109.9328 110.7048 105.489 119.787 122.7979 117.3936 119.7874 122.7988 117.3924 122.1355 126.5218 111.3336 122.1349 126.5258 111.3304 119.4471 119.5168 120.9916 119.4485 119.5158 120.9914 119.4921 120.7246 119.7787 119.4923 120.7244 119.7787 119.6306 120.3117 120.0562 119.6307 120.312 120.0558 119.0632 119.7174 121.2184 119.0633 119.7174 121.2182 118.9458 120.1208 120.932 118.9458 120.1208 120.9319 119.1791 118.9499 121.871 119.1792 118.95 121.8708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 17 17 39 39 15 15 39 39 18 18 40 40 16 16 40 40 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 9 9 6 6 10 10 17 17 23 23 17 17 21 21 18 18 24 24 18 18 22 22 19 19 41 41 20 20 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 46 23 23 47 47 24 24 48 48 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 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 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 13 31 32 13 31 32 14 33 34 14 33 34 3 9 3 9 11 35 36 11 35 36 12 37 38 12 37 38 4 10 4 10 3 7 3 7 5 19 5 19 4 8 4 8 6 20 6 20 8 35 36 8 35 36 8 35 36 8 37 38 8 37 38 8 37 38 21 23 21 23 22 24 22 24 25 41 25 41 27 43 27 43 26 42 26 42 28 44 28 44 29 45 29 45 30 46 30 46 29 47 29 47 30 48 30 48 1 27 1 27 2 28 2 28 1 25 1 25 2 26 2 26 45.8662 -75.0611 170.6443 -89.5778 149.4949 35.2003 -57.8802 179.1644 64.0992 81.6881 -41.2673 -156.3326 164.6245 -17.015 29.6567 -151.9827 -57.884 179.1613 64.0959 81.679 -41.2757 -156.341 45.87 -75.0572 170.646 -89.5687 149.5041 35.2073 29.6297 -152.0071 164.5922 -17.0445 -4.3186 177.3741 -179.2012 2.4915 9.0405 -169.9345 -176.0132 5.0118 -4.3613 177.3287 -179.2605 2.4295 9.0797 -169.895 -175.9576 5.0677 11.149 133.1169 -109.026 130.2359 -107.7963 10.0609 -113.6138 8.354 126.2112 11.1454 130.2319 -113.6163 133.1138 -107.7997 8.3521 -109.0295 10.0571 126.2089 -107.2028 70.3981 71.7172 -110.6819 -107.1737 70.4274 71.7459 -110.6531 178.1888 -1.0302 0.6242 -178.5948 -178.4396 1.1075 -0.8767 178.6704 178.1943 -1.025 0.6296 -178.5897 -178.4435 1.1032 -0.8804 178.6663 0.0334 -179.6026 179.2598 -0.3762 0.0306 -179.6055 179.2573 -0.3788 0.4631 -179.973 -179.0851 0.4788 0.4627 -179.9731 -179.0852 0.479 179.536 -0.4435 -0.8337 179.1868 179.5335 -0.4449 -0.8361 179.1855 -179.7862 0.1934 0.6536 -179.3668 -179.7821 0.1964 0.6574 -179.3641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 288 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 48 48 48 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= 23005 NPrTT= 117057 LenC2= 19975 LenP2D= 61213. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 7.73D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00331 0.00524 0.00638 0.00944 0.01132 0.01214 0.01234 0.01259 0.01378 0.01476 0.01554 0.01698 0.01753 0.02053 0.02076 0.02083 0.02098 0.02102 0.02110 0.02118 0.02119 0.02122 0.02123 0.02125 0.02126 0.02126 0.02132 0.02167 0.02273 0.02600 0.02933 0.03262 0.03580 0.03814 0.04429 0.04804 0.05113 0.05336 0.05425 0.05607 0.05839 0.06510 0.06770 0.07618 0.08190 0.08486 0.08777 0.08795 0.08935 0.09289 0.10555 0.14657 0.15033 0.15764 0.15876 0.15993 0.16000 0.16000 0.16006 0.16008 0.16045 0.16189 0.17644 0.17656 0.17959 0.19909 0.20471 0.21910 0.22014 0.22459 0.22566 0.22878 0.23000 0.23049 0.23995 0.24022 0.24241 0.24505 0.24936 0.24997 0.25000 0.25016 0.25076 0.25138 0.25669 0.25727 0.26831 0.29197 0.29940 0.30333 0.31421 0.31890 0.31976 0.31990 0.32024 0.32228 0.32419 0.32463 0.32478 0.32899 0.32967 0.33115 0.33279 0.33468 0.34288 0.34531 0.34533 0.34650 0.34658 0.34701 0.34704 0.34927 0.37013 0.38892 0.39658 0.40807 0.41548 0.41778 0.41805 0.41951 0.42200 0.42924 0.43282 0.44441 0.45386 0.45661 0.45745 0.45802 0.45997 0.46053 0.46160 0.48987 0.53201 0.82967 0.96757 0.99554 1.03000 RFO step: Lambda=-7.66443966D-08. 1 2 0.00074973 0.00000027 0.00000015 0.00000004 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 3.70508 3.70471 2.39682 2.39828 2.37787 2.37718 2.79102 2.79151 2.65101 2.79307 2.79182 2.65106 2.68995 2.68396 1.93668 2.68783 2.68602 1.93510 3.00681 2.08817 2.07864 3.00821 2.07736 2.08535 2.07701 2.08513 2.08776 2.07900 2.84148 2.84068 2.68596 2.68159 2.68603 2.68155 2.66907 2.07518 2.66912 2.07544 2.66097 2.06885 2.66102 2.06884 2.66511 2.06606 2.66515 2.06607 2.66934 2.06617 2.66950 2.06619 1.95727 2.18201 2.03205 1.95385 2.02596 2.17781 2.16327 2.05227 2.04100 2.16561 2.05696 2.03685 1.89967 1.89192 1.92437 1.92166 1.95390 1.87136 1.88790 1.89600 1.89336 1.94947 1.93241 1.90350 1.88766 1.89704 1.89168 1.94765 1.93415 1.90443 1.89945 1.89112 1.92650 1.92199 1.95466 1.86911 2.11868 2.14362 2.01964 2.11782 2.14168 2.02254 2.13381 2.14621 2.00247 2.13493 2.14754 2.00004 2.15248 2.04510 2.08496 2.15049 2.04644 2.08554 2.09770 2.12889 2.05563 2.09737 2.12824 2.05647 2.10850 2.06862 2.10603 2.10802 2.06946 2.10566 2.07965 2.09598 2.10747 2.07966 2.09592 2.10751 2.07242 2.10580 2.10496 2.07256 2.10578 2.10484 2.08082 2.07941 2.12293 2.08080 2.07937 2.12298 0.96378 -1.12630 3.11332 -1.66608 2.52702 0.48346 -1.11740 3.04666 0.97964 1.55986 -0.55927 -2.62629 2.94975 -0.13970 0.33928 -2.75017 -1.12261 3.04318 0.97542 1.52811 -0.58929 -2.65705 0.96868 -1.12119 3.12041 -1.63133 2.56198 0.52040 0.33282 -2.75881 2.91306 -0.17857 0.52874 -2.66581 -2.35883 0.72980 0.44192 -2.73878 -2.95219 0.15029 0.50702 -2.68529 -2.39391 0.69698 0.44241 -2.73765 -2.93732 0.16580 0.13863 2.22440 -1.93260 2.21015 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0.00044 0.00044 0.00045 0.00015 0.00019 0.00017 -0.00015 -0.00011 -0.00013 0.00021 -0.00002 0.00053 0.00030 -0.00027 -0.00023 -0.00030 -0.00025 0.00015 0.00031 0.00018 0.00034 -0.00041 -0.00017 -0.00020 0.00003 0.00044 0.00055 0.00023 0.00034 -0.00029 -0.00040 -0.00036 -0.00037 -0.00048 -0.00044 -0.00033 -0.00045 -0.00041 -0.00025 -0.00031 -0.00027 -0.00035 -0.00041 -0.00037 -0.00031 -0.00037 -0.00033 0.00022 0.00017 0.00006 0.00001 0.00029 0.00021 0.00018 0.00010 -0.00005 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00007 0.00001 0.00001 0.00009 0.00004 0.00005 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00005 -0.00005 -0.00002 0.00002 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00006 0.00002 0.00005 -0.00012 0.00005 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0.00002 -0.00009 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00000 0.00002 -0.00005 0.00005 -0.00003 -0.00004 -0.00002 -0.00010 0.00002 0.00002 -0.00010 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00006 -0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00008 -0.00001 0.00008 -0.00001 -0.00011 -0.00010 -0.00002 -0.00016 0.00006 -0.00003 -0.00003 0.00003 0.00005 -0.00001 -0.00005 0.00000 -0.00004 0.00006 -0.00001 -0.00006 0.00004 0.00004 -0.00003 0.00003 -0.00001 -0.00006 -0.00002 0.00001 0.00002 0.00007 0.00005 -0.00004 0.00000 -0.00001 -0.00003 0.00002 0.00004 0.00011 -0.00013 0.00001 -0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00007 -0.00007 0.00015 -0.00002 0.00002 0.00000 0.00009 -0.00007 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00007 -0.00009 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00036 -0.00037 -0.00041 -0.00069 -0.00070 -0.00074 -0.00006 -0.00006 -0.00009 0.00021 0.00020 0.00018 0.00071 0.00023 0.00037 -0.00011 -0.00015 -0.00012 -0.00015 -0.00055 -0.00052 -0.00055 -0.00027 -0.00027 -0.00027 0.00017 0.00017 0.00017 0.00046 0.00012 0.00003 -0.00031 -0.00029 0.00019 0.00025 0.00073 -0.00017 -0.00002 -0.00074 -0.00059 -0.00035 -0.00001 -0.00022 0.00013 0.00009 0.00022 -0.00005 0.00008 0.00045 0.00036 0.00047 0.00046 0.00037 0.00048 0.00051 0.00043 0.00054 0.00032 0.00030 0.00030 0.00026 0.00024 0.00024 0.00030 0.00028 0.00028 -0.00084 -0.00063 -0.00100 -0.00078 0.00082 0.00070 0.00068 0.00057 0.00012 -0.00020 -0.00010 -0.00042 -0.00004 -0.00011 0.00017 0.00009 -0.00008 0.00012 0.00004 0.00024 0.00005 0.00008 -0.00006 -0.00004 -0.00002 -0.00009 0.00028 0.00021 0.00000 0.00008 -0.00019 -0.00011 -0.00011 -0.00003 -0.00003 0.00005 0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00008 0.00004 0.00016 0.00002 -0.00002 -0.00006 -0.00010 0.00009 -0.00002 0.00001 -0.00010 -0.00004 0.00000 -0.00001 0.00003 3.70507 3.70468 2.39681 2.39831 2.37788 2.37716 2.79101 2.79149 2.65098 2.79310 2.79186 2.65106 2.68997 2.68391 1.93673 2.68780 2.68598 1.93509 3.00671 2.08819 2.07867 3.00810 2.07738 2.08534 2.07702 2.08511 2.08777 2.07902 2.84147 2.84074 2.68592 2.68157 2.68605 2.68154 2.66908 2.07517 2.66912 2.07543 2.66098 2.06884 2.66101 2.06883 2.66510 2.06606 2.66515 2.06606 2.66932 2.06617 2.66948 2.06620 1.95735 2.18200 2.03213 1.95385 2.02586 2.17771 2.16325 2.05211 2.04105 2.16558 2.05693 2.03688 1.89972 1.89191 1.92432 1.92166 1.95386 1.87142 1.88789 1.89594 1.89340 1.94951 1.93238 1.90353 1.88765 1.89697 1.89166 1.94766 1.93417 1.90450 1.89950 1.89108 1.92651 1.92198 1.95463 1.86913 2.11872 2.14373 2.01951 2.11783 2.14164 2.02258 2.13386 2.14618 2.00245 2.13486 2.14747 2.00019 2.15246 2.04512 2.08497 2.15058 2.04638 2.08551 2.09770 2.12890 2.05564 2.09737 2.12831 2.05638 2.10851 2.06860 2.10604 2.10805 2.06944 2.10565 2.07965 2.09598 2.10747 2.07967 2.09592 2.10751 2.07242 2.10581 2.10496 2.07256 2.10578 2.10483 2.08082 2.07942 2.12292 2.08080 2.07938 2.12297 0.96342 -1.12667 3.11291 -1.66677 2.52632 0.48271 -1.11746 3.04659 0.97956 1.56007 -0.55907 -2.62610 2.95046 -0.13947 0.33965 -2.75027 -1.12276 3.04306 0.97527 1.52756 -0.58980 -2.65760 0.96841 -1.12146 3.12014 -1.63116 2.56215 0.52057 0.33328 -2.75869 2.91310 -0.17888 0.52846 -2.66562 -2.35858 0.73053 0.44175 -2.73880 -2.95293 0.14971 0.50666 -2.68529 -2.39412 0.69711 0.44250 -2.73743 -2.93738 0.16588 0.13908 2.22476 -1.93212 2.21060 -1.98690 0.13940 -1.99261 0.09307 2.21937 0.13289 2.20346 -2.00192 2.21857 -1.99404 0.08377 -1.93953 0.13104 2.20885 -2.76066 0.34221 0.42020 -2.76012 -2.73901 0.36170 0.44123 -2.74125 3.11641 0.02262 0.01438 -3.07941 -3.12486 0.00721 -0.02043 3.11164 3.11526 0.02569 0.01542 -3.07414 -3.12422 0.00798 -0.02192 3.11028 0.00251 -3.12548 3.09827 -0.02971 0.00269 -3.12422 3.09436 -0.03255 0.00927 -3.13526 -3.12259 0.01606 0.00997 -3.13484 -3.12204 0.01634 3.13580 -0.01400 -0.01949 3.11390 3.13572 -0.01498 -0.02066 3.11183 3.14153 0.00813 0.00287 -3.13052 3.14117 0.00868 0.00280 -3.12969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.003344 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.252383e-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 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 15 16 17 18 11 12 15 13 14 16 15 17 39 16 18 40 13 31 32 14 33 34 35 36 37 38 19 20 21 23 22 24 25 41 26 42 27 43 28 44 29 45 30 46 29 47 30 48 1.9606 1.9604 1.2683 1.2691 1.2583 1.258 1.4769 1.4772 1.4029 1.478 1.4774 1.4029 1.4235 1.4203 1.0248 1.4223 1.4214 1.024 1.5911 1.105 1.1 1.5919 1.0993 1.1035 1.0991 1.1034 1.1048 1.1002 1.5036 1.5032 1.4213 1.419 1.4214 1.419 1.4124 1.0981 1.4124 1.0983 1.4081 1.0948 1.4081 1.0948 1.4103 1.0933 1.4103 1.0933 1.4126 1.0934 1.4126 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 13 13 14 15 15 17 16 16 18 7 7 7 13 13 31 7 7 7 14 14 33 8 8 8 11 11 35 8 8 8 12 12 37 3 3 7 4 4 8 5 5 9 6 6 10 17 17 21 18 18 22 19 19 25 20 20 26 19 19 27 20 20 28 21 21 29 22 22 30 23 23 29 24 24 30 1 1 25 2 2 26 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 30 30 30 12 15 15 14 16 16 17 39 39 18 40 40 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 7 9 9 8 10 10 9 19 19 10 20 20 21 23 23 22 24 24 25 41 41 26 42 42 27 43 43 28 44 44 29 45 45 30 46 46 29 47 47 30 48 48 25 27 27 26 28 28 112.1431 125.0201 116.4282 111.9475 116.0792 124.7791 123.9461 117.5865 116.9404 124.0805 117.855 116.7026 108.8432 108.3992 110.2583 110.1029 111.9505 107.221 108.1689 108.6331 108.4814 111.6964 110.719 109.0624 108.1552 108.6921 108.3854 111.592 110.8188 109.1158 108.8306 108.353 110.3804 110.1217 111.994 107.0921 121.3915 122.8204 115.7168 121.3424 122.7091 115.8832 122.2581 122.9688 114.733 122.3223 123.0449 114.5939 123.3279 117.1754 119.4596 123.214 117.2526 119.4927 120.1893 121.9766 117.7791 120.1703 121.9389 117.827 120.8084 118.523 120.6664 120.7809 118.5713 120.6455 119.1553 120.0911 120.749 119.1556 120.0876 120.7515 118.7408 120.6537 120.6053 118.7492 120.6523 120.5982 119.2223 119.1413 121.6347 119.221 119.1392 121.6378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 17 17 39 39 15 15 39 39 18 18 40 40 16 16 40 40 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 5 5 9 9 6 6 10 10 17 17 23 23 17 17 21 21 18 18 24 24 18 18 22 22 19 19 41 41 20 20 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 46 23 23 47 47 24 24 48 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 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 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 13 31 32 13 31 32 14 33 34 14 33 34 3 9 3 9 11 35 36 11 35 36 12 37 38 12 37 38 4 10 4 10 3 7 3 7 5 19 5 19 4 8 4 8 6 20 6 20 8 35 36 8 35 36 8 35 36 8 37 38 8 37 38 8 37 38 21 23 21 23 22 24 22 24 25 41 25 41 27 43 27 43 26 42 26 42 28 44 28 44 29 45 29 45 30 46 30 46 29 47 29 47 30 48 30 48 1 27 1 27 2 28 2 28 1 25 1 25 2 26 2 55.2204 -64.5323 178.3801 -95.4596 144.7877 27.7001 -64.022 174.5607 56.1295 89.3734 -32.0439 -150.4751 169.0083 -8.0042 19.4394 -157.573 -64.321 174.3613 55.8873 87.5541 -33.7637 -152.2377 55.5013 -64.2397 178.7864 -93.4684 146.7906 29.8166 19.0692 -158.0684 166.9062 -10.2314 30.2948 -152.7399 -135.1509 41.8144 25.3201 -156.9207 -169.148 8.6112 29.0499 -153.8555 -137.1607 39.9338 25.3481 -156.8559 -168.2962 9.4998 7.9431 127.4485 -110.7297 126.6321 -113.8625 7.9593 -114.1972 5.3082 127.13 7.5959 126.232 -114.7186 127.1001 -114.2638 4.7856 -111.1441 7.492 126.5415 -158.1259 19.6432 24.1328 -158.0981 -156.9805 20.6839 25.2414 -157.0942 178.5503 1.3073 0.8297 -176.4134 -179.0392 0.4194 -1.1799 178.2787 178.4956 1.4653 0.8811 -176.1492 -179.0074 0.4531 -1.2522 178.2082 0.1451 -179.0713 177.5019 -1.7145 0.1543 -179.0093 177.3048 -1.8588 0.5375 -179.6355 -178.9095 0.9176 0.5691 -179.6139 -178.8801 0.9369 179.6697 -0.8067 -1.1192 178.4043 179.6623 -0.8574 -1.1798 178.3005 179.9911 0.4671 0.1639 -179.36 179.9781 0.4974 0.1611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520.0463999999998 AuxInfo=1/0/N:21,23,22,24,25,27,26,28,11,12,13,14,19,20,29,30,17,18,15,16,1,2,9,10,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,30.1/rA:48BrBrO1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8s11;s8s12;s3s7s9;s4s8s10;s5s9;s6s10;s17;s18;s19;s20;s19;s20;s21;s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.683908 0.000000 8.985778 6.947809 0.000000 6.948258 8.985696 4.347367 0.000000 6.942025 6.850169 2.731875 4.546151 0.000000 6.849774 6.942135 4.545810 2.731986 3.685691 0.000000 9.002096 9.043967 2.303473 3.828478 4.317544 5.348020 0.000000 9.044756 9.001615 3.829014 2.303480 5.348674 4.317598 2.706582 0.000000 6.851579 8.476409 2.320003 3.231564 2.316553 3.968027 2.449238 3.726617 0.000000 8.476893 6.851460 3.232629 2.320008 3.969399 2.316562 3.726838 2.449209 3.479180 0.000000 8.523379 10.247335 3.645040 3.456277 5.127855 5.610984 1.490152 2.524940 2.895699 4.200484 0.000000 10.275901 8.698161 2.706818 4.360914 5.200960 5.762937 1.492509 2.537473 3.699967 3.698410 2.460583 0.000000 8.699189 10.275412 4.361256 2.706674 5.763407 5.200904 2.537480 1.492507 3.698306 3.700023 1.553122 2.855548 0.000000 10.247977 8.522589 3.456782 3.644974 5.611467 5.127778 2.524958 1.490152 4.200341 2.895704 2.949572 1.553127 2.460569 0.000000 8.261616 8.000388 1.216494 3.609170 2.889815 4.426294 1.442950 3.208731 1.423544 3.179600 2.556243 2.439053 3.410896 3.190583 0.000000 8.000976 8.261387 3.609657 1.216501 4.427066 2.889873 3.208589 1.442947 3.179131 1.423531 3.190451 3.410776 2.439034 2.556216 3.061154 0.000000 6.173462 7.881426 2.897886 3.779093 1.203643 3.536392 3.807882 4.783102 1.440037 3.816056 4.317249 4.915316 4.960837 5.289991 2.530675 3.881170 0.000000 7.881387 6.173465 3.779182 2.897943 3.537023 1.203642 4.782693 3.807866 3.815210 1.440056 5.289695 4.960477 4.915258 4.317133 3.880773 2.530689 3.592204 0.000000 4.679141 8.908234 4.345620 3.930320 2.413315 3.731404 4.843584 5.479018 2.423587 4.630645 4.951065 6.060417 5.457074 6.285660 3.781879 4.455910 1.494661 4.230545 0.000000 8.908136 4.679146 3.930207 4.345610 3.731976 2.413350 5.478455 4.843402 4.629880 2.423551 6.285235 5.456478 6.060210 4.950722 4.455399 3.781790 4.230512 1.494656 5.090677 0.000000 4.172759 9.241046 5.033017 3.219200 3.396043 3.112150 5.262817 5.202151 3.097139 4.370581 5.105034 6.362863 5.222275 6.262363 4.380143 4.039104 2.501539 3.913703 1.401459 5.041910 0.000000 9.241067 4.172761 3.218838 5.032887 3.112710 3.395923 5.201471 5.262545 4.370004 3.097360 6.261843 5.221486 6.362551 5.104534 4.038524 4.380035 3.913741 2.501550 5.042000 1.401457 5.371713 0.000000 4.169889 9.727439 5.307735 5.264617 3.170099 5.030108 5.810962 6.766777 3.432258 6.009035 5.895310 7.130227 6.588343 7.527458 4.780220 5.823969 2.502354 5.561718 1.401375 6.288677 2.439362 6.087621 0.000000 9.727199 4.169891 5.264549 5.307823 5.030613 3.170312 6.766258 5.810791 6.008251 3.431993 7.527072 6.587795 7.130049 5.894992 5.823495 4.780123 5.561641 2.502343 6.288606 1.401383 6.087443 2.439363 7.457660 0.000000 2.865243 10.346538 6.416068 4.185637 4.640128 4.107180 6.501439 6.316107 4.383950 5.612720 6.149583 7.643872 6.193051 7.493357 5.715202 5.182275 3.784545 5.084861 2.418671 6.221516 1.398574 6.640661 2.811646 7.128812 0.000000 10.346579 2.865244 4.185167 6.415933 4.107642 4.640082 6.315355 6.501062 5.612240 4.384056 7.492767 6.192112 7.643465 6.148925 5.181682 5.715039 5.084914 3.784554 6.221628 2.418672 6.640669 1.398574 7.129040 2.811645 7.863492 0.000000 2.863879 10.785782 6.632681 5.905782 4.477793 5.702456 6.950303 7.655709 4.625150 6.965857 6.817235 8.291733 7.379930 8.577862 6.025660 6.668110 3.784736 6.441986 2.418956 7.271060 2.813788 7.233751 1.397017 8.332473 2.442262 8.281948 0.000000 10.785567 2.863882 5.905594 6.632723 5.702921 4.477980 7.655103 6.950026 6.965155 4.624915 8.577396 7.379228 8.291455 6.816760 6.667592 6.025513 6.441931 3.784729 7.271021 2.418963 7.233598 2.813791 8.332523 1.397017 8.281744 2.442263 9.260139 0.000000 1.912565 11.052973 7.083406 5.437929 5.056633 5.301357 7.228348 7.440904 4.988258 6.778095 6.908777 8.496283 7.187838 8.542365 6.397626 6.377747 4.260904 6.222192 2.766604 7.222872 2.408572 7.452958 2.407791 8.169835 1.395888 8.588727 1.398226 9.220238 0.000000 11.052908 1.912564 5.437573 7.083351 5.301807 5.056719 7.440191 7.227973 6.777526 4.988174 8.541804 7.186953 8.495898 6.908140 6.377180 6.397448 6.222201 4.260908 7.222924 2.766611 7.452900 2.408576 8.170001 2.407794 8.588641 1.395891 9.220370 1.398228 9.390723 0.000000 9.294383 11.102939 4.391016 4.502904 6.053371 6.723403 2.102783 3.331819 3.831031 5.224365 1.115533 2.799115 2.199524 3.496293 3.389244 4.222166 5.265940 6.369691 5.888328 7.309571 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3.967474 4.196980 2.101019 4.425107 0.000000 5.102068 9.068600 5.405524 6.388087 2.536176 7.649880 6.245088 7.579013 4.008968 6.914256 6.612728 7.545229 7.529760 8.223788 5.121895 6.827691 2.655282 7.118072 2.166998 7.119240 3.436664 6.501736 1.094787 8.090756 3.924025 6.987280 2.180351 8.497257 3.428238 7.982244 7.346071 5.836649 7.529187 8.261434 7.380387 8.572530 9.227939 8.467070 4.416680 6.907527 4.360651 5.870180 0.000000 8.993806 5.101718 6.406554 5.410382 7.693175 2.546522 7.552340 6.250885 6.877565 4.006884 8.202829 7.519239 7.546819 6.626594 6.813491 5.125785 7.116240 2.657539 7.091897 2.167511 6.443561 3.437305 8.072403 1.094782 6.912624 3.924374 8.463005 2.180145 7.922216 3.428268 9.213585 8.427301 7.361295 8.567363 7.531820 8.273979 7.376678 5.860265 6.814311 4.402900 5.803193 4.360881 8.703538 0.000000 3.026575 9.678509 6.847516 4.251539 5.825003 5.079729 6.964087 6.516309 4.993624 5.777592 6.723662 8.077062 6.559315 7.794622 6.226112 5.361701 4.747207 5.457691 3.447547 6.169729 2.176856 6.626787 3.922725 6.770918 1.093313 7.589010 3.454499 7.719923 2.181976 8.079374 7.720168 6.035246 8.479837 8.916078 5.815116 7.553678 8.618578 7.989161 4.386463 6.491518 2.472676 6.475553 5.017049 6.720456 0.000000 9.714807 3.026487 4.230017 6.842302 5.189431 5.821262 6.477681 6.951936 5.781017 4.992154 7.766997 6.502351 8.064019 6.689867 5.341115 6.218390 5.515073 4.745514 6.219566 3.447409 6.645671 2.176841 6.845929 3.923062 7.607095 1.093317 7.787378 3.454627 8.120589 2.182025 8.581626 7.966084 5.740873 7.487365 8.485097 8.892635 7.684336 6.007629 6.460212 4.390359 6.473988 2.473543 6.816938 5.017368 8.137073 0.000000 3.024022 10.163226 7.538809 7.332828 4.933731 8.336039 8.213081 9.046760 5.852966 8.260296 8.315309 9.548995 8.951527 9.959354 7.154374 8.093582 4.673482 8.152576 3.451330 8.245585 3.932861 7.953480 2.179039 8.951294 3.453330 8.420345 1.093371 9.378939 2.182517 9.121985 9.118277 7.422928 9.657813 10.306223 8.520889 10.010047 10.936894 10.188575 5.897070 8.509361 5.029540 7.570136 2.524009 9.352410 4.355423 8.444593 0.000000 10.107985 3.023790 7.337195 7.542569 8.399421 4.940110 9.014591 8.211227 8.231933 5.848866 9.934876 8.925373 9.545043 8.312351 8.074615 7.154016 8.165354 4.674111 8.235877 3.451097 7.910492 3.933031 8.956513 2.179055 8.362807 3.453406 9.368774 1.093383 9.082164 2.182530 10.914490 10.151734 8.483875 9.984726 9.661060 10.306620 9.127091 7.427239 8.429523 5.882055 7.515647 5.029733 9.379797 2.523671 8.364177 4.355472 10.086075 0.000000 0.0953845 0.0649739 0.0460966 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= 323 324 325 325 325 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23005 NPrTT= 117057 LenC2= 19757 LenP2D= 60060. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 8.05D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 324 325 326 326 326 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1317.34697068170 -1316.85986701427 0.487103667427 -1317.74864436299 -0.888777348716 -1317.92531905403 -0.176674691046 -1317.94441389258 -0.019094838546 -1317.94976678506 -0.005352892487 -1317.95054490187 -0.000778116804 -1317.95060997143 -0.000065069562 -1317.95061638871 -0.000006417275 -1317.95061732701 -0.000000938307 -1317.95061750281 -0.000000175794 -1317.95061754010 -0.000000037291 -1317.95061754414 -0.000000004038 -1317.95061754441 -0.000000000271 -1317.95061754447 -0.000000000063 -1317.95061754 15 1.295192684123e+03 -8.894343161284e+03 3.366329180793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365434 IEndB= 365434 NGot= 939524096 MDV= 939289885 LenX= 939289885 LenY= 939175200 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. -6.49183658e-03 -2.77872908e-02 3.29669299e+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 48 35 35 8 8 8 8 7 7 7 7 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 0.013282176 -0.011374567 -0.008321292 -0.013256997 0.011511038 -0.008175838 -0.048618612 0.034769158 -0.022765859 0.048721176 -0.034351576 -0.023179679 -0.040878733 0.042849259 -0.043022893 0.041047005 -0.042095547 -0.043596419 -0.003047831 -0.018259369 -0.014167927 0.003125834 0.018551875 -0.013885492 0.004588315 -0.002495526 0.011650654 -0.004658200 0.002290322 0.011667094 0.011768857 0.015176068 0.006419454 0.003761504 0.023396970 0.008343636 -0.003862771 -0.023608424 0.007935411 -0.011724198 -0.015277313 0.006075110 0.044081785 -0.025263811 0.024637989 -0.044161806 0.024828286 0.024933848 0.037741986 -0.036140708 0.047542601 -0.037928214 0.035316927 0.048011187 -0.004024942 0.006748975 0.001905531 0.004013220 -0.006764397 0.001769430 -0.012359861 -0.009490253 0.008745973 0.012335215 0.009345939 0.008956275 0.000302674 0.007660482 -0.001559686 -0.000279679 -0.007630433 -0.001677913 -0.003149835 -0.010207712 0.000688207 0.003135280 0.010197840 0.000860014 0.008599927 0.006036866 -0.004480779 -0.008584614 -0.005960446 -0.004616198 -0.000046640 0.000752087 0.000257130 0.000050509 -0.000759301 0.000248275 -0.001214600 -0.002920520 -0.004634360 -0.005017650 0.001565177 0.004130147 0.008039634 -0.007404745 0.001497376 0.001007810 -0.002364756 -0.003717028 -0.008045001 0.007375634 0.001602642 -0.000999770 0.002437759 -0.003687715 0.001227866 0.002999672 -0.004581922 0.004993886 -0.001627807 0.004144022 -0.006007581 0.002846700 -0.008144456 0.006021824 -0.002716103 -0.008167468 0.007159203 0.002578420 -0.003099400 -0.007142977 -0.002542911 -0.003137882 0.000333858 0.002489592 -0.000299192 -0.000335070 -0.002487155 -0.000341602 0.000557280 -0.000762220 -0.000534851 -0.000553836 0.000767551 -0.000525324 0.001942106 -0.000137929 -0.000847797 -0.001939515 0.000150933 -0.000853037 0.048721176 0.017018552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1317.99306369822 -1317.99310196171 -0.000038263494 -1317.99310189878 0.000000062930 -1317.99310212094 -0.000000222162 -1317.99310220677 -0.000000085829 -1317.99310221840 -0.000000011627 -1317.99310221888 -0.000000000477 -1317.99310221895 -0.000000000069 -1317.99310221910 -0.000000000151 -1317.99310222 9 1.294099816798e+03 -8.736348046201e+03 3.287611024511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365434 IEndB= 365434 NGot= 939524096 MDV= 939289885 LenX= 939289885 LenY= 939175200 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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237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.21468 0.78501 1.27690 1.20912 1.17239 0.47533 0.40200 0.38479 0.01917 0.01916 0.01577 1.21471 0.78509 1.27376 1.20293 1.18163 0.47294 0.39625 0.39209 0.01885 0.01889 0.01615 1.13249 0.85919 0.96735 0.87886 1.06826 1.06146 1.25634 0.32118 0.32785 0.40164 1.13249 0.85919 0.96698 0.87974 1.06575 1.06396 1.25685 0.31693 0.33428 0.40078 1.13254 0.85914 0.97820 0.85947 1.06658 1.04766 1.25514 0.38272 0.21048 0.41479 1.13254 0.85913 0.97841 0.85961 1.06319 1.04861 1.25722 0.38031 0.21289 0.41251 1.15923 0.83098 0.82276 0.71588 0.99804 1.10366 0.96483 0.14237 0.31799 0.05091 1.15924 0.83097 0.82340 0.71738 0.99878 1.10456 0.96156 0.14184 0.31898 0.04441 1.15915 0.83108 0.82166 0.75203 1.07805 1.01314 1.03206 0.33118 0.23046 0.24376 1.15915 0.83108 0.82188 0.75119 1.07743 1.01947 1.02622 0.32853 0.24216 0.23218 1.17433 0.81420 0.73251 0.64577 0.88688 0.81017 0.93417 0.14278 0.08058 0.24853 1.17432 0.81419 0.73253 0.64311 0.80038 0.91503 0.91919 0.08095 0.14284 0.21035 1.17432 0.81419 0.73274 0.64335 0.80060 0.91578 0.91794 0.08100 0.14549 0.20912 1.17433 0.81420 0.73250 0.64696 0.88653 0.81080 0.93350 0.14380 0.08153 0.25172 1.17446 0.81421 0.78966 0.16367 0.82978 0.81291 0.84791 0.08470 0.12789 0.05417 1.17446 0.81421 0.78961 0.16433 0.83104 0.81069 0.84953 0.07964 0.13047 0.05474 1.17455 0.81397 0.79230 0.24720 0.77314 0.88048 0.82664 0.14702 0.05486 0.09449 1.17455 0.81397 0.79230 0.24841 0.77350 0.88033 0.82632 0.14760 0.05682 0.09251 1.17434 0.81393 0.75111 0.47412 0.84784 0.90435 0.85901 0.05321 -0.20226 0.05790 1.17434 0.81393 0.75110 0.47326 0.84608 0.90519 0.86029 0.06034 -0.20638 0.05491 1.17439 0.81392 0.75334 0.59335 0.84610 0.90584 0.85701 0.21223 0.00225 0.20442 1.17439 0.81392 0.75333 0.59386 0.84365 0.90733 0.85791 0.21309 -0.00154 0.21097 1.17440 0.81401 0.75683 0.56109 0.81709 0.95550 0.83169 0.13947 0.18476 0.10809 1.17440 0.81401 0.75685 0.56094 0.81487 0.95757 0.83176 0.13965 0.18505 0.10838 1.17439 0.81406 0.75625 0.52756 0.82390 0.95080 0.83963 0.08721 0.18182 0.04775 1.17439 0.81406 0.75630 0.52758 0.82201 0.95318 0.83903 0.08840 0.18089 0.04684 1.17439 0.81408 0.75534 0.52812 0.85342 0.89257 0.87064 0.19872 -0.06569 0.16502 1.17439 0.81408 0.75541 0.52802 0.85121 0.89371 0.87156 0.19820 -0.07076 0.17024 1.17457 0.81398 0.75320 0.65870 0.83358 0.87530 0.80377 0.15261 0.02379 0.11537 1.17457 0.81398 0.75319 0.65888 0.83057 0.87420 0.80788 0.15472 0.02051 0.11649 0.51339 0.24385 0.51461 0.22032 0.50685 0.19229 0.51505 0.24541 0.50700 0.19127 0.51517 0.24635 0.51341 0.24269 0.51509 0.22206 0.48748 0.15554 0.48880 0.15744 0.50584 0.20104 0.50562 0.19815 0.50905 0.21262 0.50914 0.21280 0.51080 0.22519 0.51076 0.22499 0.51175 0.23159 0.51171 0.23139 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Br Br O O O O N N N N 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 0.025688 0.026707 -0.274622 -0.276958 -0.206723 -0.204425 -0.106652 -0.101099 -0.492566 -0.489279 -0.469921 -0.432895 -0.434514 -0.475862 0.300635 0.301275 0.195340 0.193695 0.266442 0.266947 -0.362855 -0.366900 -0.342937 -0.343481 -0.203364 -0.202686 -0.186602 -0.186048 -0.204877 -0.204990 0.242760 0.265076 0.300865 0.239541 0.301728 0.238484 0.243895 0.262852 0.356980 0.353766 0.293121 0.296232 0.278336 0.278061 0.264019 0.264243 0.256661 0.256907 0.00000 -9.36838624e-02 -4.73046314e-02 3.10769045e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2381 -0.1202 7.8990 7.9035 -188.5754 -218.8343 -164.9537 -1.1474 -0.0633 -0.4025 2.2124 -28.0465 25.8341 -1.1474 -0.0633 -0.4025 -1.9013 -3.4404 559.5814 -1.6528 -1.1150 139.2051 -2.5951 -2.0014 126.4339 -41.2722 -10651.1856 -3432.0177 -8625.7353 1427.6290 18.7382 994.3906 11.3485 25.8750 13.5010 -2349.2946 -3119.0797 -2032.9929 1.7291 5.5025 471.0598 0 -1317.9931022 6.339E-9 1.735E-5 1.6448428,-20.8518913,19.2070485,-0.8530267,-0.0470312,-0.2992788 C01 [X(C20H18Br2N4O4)] -0.0936839 -0.0473046 3.1076904 @ -0.000005989 -0.000006635 0.000002367 0.000008496 0.000002888 0.000005905 0.000009979 0.000024431 0.000020560 -0.000000525 -0.000045905 -0.000002322 -0.000002392 -0.000022999 -0.000011701 0.000001887 0.000046878 0.000002123 -0.000004774 -0.000003001 -0.000003298 -0.000010966 -0.000034267 0.000002789 0.000023598 0.000020529 0.000014337 0.000010966 -0.000038559 0.000027369 -0.000024161 -0.000031542 -0.000016071 -0.000009103 -0.000028947 0.000012170 0.000038401 0.000027815 0.000017967 0.000023108 0.000046445 -0.000008030 -0.000028794 -0.000042656 -0.000033027 -0.000008732 0.000095070 -0.000003539 0.000035690 0.000011459 0.000016168 -0.000019077 -0.000020177 0.000010494 -0.000011461 -0.000001689 -0.000017532 -0.000008960 -0.000000140 -0.000017878 -0.000016852 0.000022554 0.000008755 -0.000010394 -0.000006239 0.000008665 0.000003619 -0.000010355 0.000004300 0.000009178 0.000013323 -0.000001858 0.000009952 -0.000005878 -0.000015190 -0.000002761 0.000008616 -0.000001549 -0.000006792 -0.000011102 0.000001687 0.000004222 0.000010716 0.000007386 -0.000007070 -0.000004271 0.000003623 0.000002506 0.000003674 -0.000001081 -0.000003078 0.000005351 0.000008529 0.000007250 -0.000003769 -0.000022339 0.000009621 0.000013916 -0.000011869 -0.000004157 -0.000002964 -0.000002461 -0.000010002 -0.000009473 -0.000012481 -0.000003998 0.000005045 -0.000004295 0.000004528 -0.000004036 0.000004641 -0.000011079 0.000005763 -0.000012236 -0.000012823 -0.000035801 0.000010144 -0.000001955 -0.000005943 0.000011419 0.000007561 -0.000001922 0.000010665 0.000015681 0.000016701 -0.000019606 0.000000381 -0.000009904 0.000000051 -0.000002219 0.000009589 0.000002530 -0.000006178 -0.000003340 0.000002310 0.000007845 0.000001835 -0.000001140 0.000000875 -0.000010830 0.000001711 -0.000001052 0.000009747 0.000000836 520.0463999999998 AuxInfo=1/0/N:21,23,22,24,25,27,26,28,11,12,13,14,19,20,29,30,17,18,15,16,1,2,9,10,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,30.1/rA:48BrBrO1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8s11;s8s12;s3s7s9;s4s8s10;s5s9;s6s10;s17;s18;s19;s20;s19;s20;s21;s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000236845 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H18Br2N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 520.0463999999998 0 1 AuxInfo=1/0/N:21,23,22,24,25,27,26,28,11,12,13,14,19,20,29,30,17,18,15,16,1,2,9,10,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,30.1/rA:48BrBrO1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8s11;s8s12;s3s7s9;s4s8s10;s5s9;s6s10;s17;s18;s19;s20;s19;s20;s21;s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9831.inp" -scrdir="/scratch/" chk=000236845-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236845 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 79 79 16 16 16 16 14 14 14 14 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000377 0.000080 0.083726 0.021010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173920e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2836.6441202299 338 782 338 106 106 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520.0463999999998 AuxInfo=1/0/N:21,23,22,24,25,27,26,28,11,12,13,14,19,20,29,30,17,18,15,16,1,2,9,10,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,30.1/rA:48BrBrO1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8s11;s8s12;s3s7s9;s4s8s10;s5s9;s6s10;s17;s18;s19;s20;s19;s20;s21;s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.998594 0.000000 8.928239 7.161364 0.000000 7.175223 8.928071 4.331302 0.000000 6.997963 7.936777 2.994975 5.337698 0.000000 7.845974 6.999176 5.352147 2.986734 6.640681 0.000000 9.298935 9.302173 2.330299 3.736461 4.161698 5.813166 0.000000 9.338904 9.288932 3.785319 2.330427 5.846128 4.174777 2.536150 0.000000 7.041817 8.510547 2.364748 3.216112 2.346984 5.197510 2.393165 3.657334 0.000000 8.520789 7.037720 3.265542 2.363170 5.258380 2.348363 3.641491 2.394415 3.618217 0.000000 9.116456 10.508271 3.698736 3.511866 4.946123 6.122995 1.476944 2.486335 2.874280 4.245584 0.000000 10.559977 9.217315 2.761280 4.389287 5.291939 5.985730 1.477202 2.496968 3.701695 3.682910 2.451159 0.000000 9.263948 10.549326 4.419579 2.752526 5.989603 5.293138 2.496218 1.478030 3.694913 3.701280 1.591138 2.877431 0.000000 10.535492 9.091917 3.555716 3.694958 6.152440 4.974705 2.486500 1.477368 4.257629 2.875859 2.957826 1.591873 2.449379 0.000000 8.401711 8.201760 1.268341 3.589761 2.930619 5.301843 1.402853 3.131169 1.423458 3.243916 2.554873 2.448424 3.425458 3.251712 0.000000 8.223204 8.396469 3.618705 1.269116 5.325992 2.934664 3.102273 1.402878 3.230358 1.422338 3.228300 3.405840 2.444527 2.552475 3.072731 0.000000 6.276518 8.167241 2.964613 4.204472 1.258313 5.751784 3.689917 5.005191 1.420292 4.506429 4.229828 4.946196 5.092280 5.570699 2.510254 4.374195 0.000000 8.128972 6.275644 4.228551 2.960587 5.787555 1.257950 4.976608 3.696285 4.471395 1.421381 5.547422 5.079897 4.945632 4.242922 4.361790 2.511792 5.039662 0.000000 4.774860 8.526793 4.298302 4.249134 2.429724 5.673302 4.852168 5.669514 2.462768 5.019784 5.086080 6.140493 5.696638 6.512528 3.783750 4.798661 1.503648 5.246734 0.000000 8.501555 4.774315 4.263825 4.296599 5.733728 2.429900 5.637745 4.851746 4.994675 2.461400 6.488393 5.671221 6.136456 5.084100 4.783646 3.782300 5.264006 1.503225 5.560670 0.000000 4.243482 8.705411 4.841776 3.405821 3.697117 4.780407 5.121722 5.280927 2.926746 4.589314 5.129041 6.328289 5.347188 6.359676 4.224764 4.235526 2.574814 4.641692 1.421347 5.220817 0.000000 8.713847 4.243321 3.406558 4.836548 4.865025 3.693495 5.244020 5.114681 4.578468 2.925819 6.332906 5.304466 6.319078 5.109547 4.217405 4.218912 4.680714 2.573096 5.247666 1.421388 5.283328 0.000000 4.237209 8.996356 5.386134 5.629880 2.871157 6.881602 6.078051 7.076910 3.717532 6.374205 6.313430 7.394829 7.039204 7.880299 4.984380 6.214889 2.494720 6.488761 1.419033 6.631194 2.453117 6.218799 0.000000 8.946443 4.237144 5.642696 5.388074 6.937614 2.876471 7.046424 6.078905 6.343745 3.714581 7.856799 7.018281 7.392345 6.316158 6.198654 4.984752 6.498139 2.495366 6.618815 1.419018 6.175845 2.453553 7.567607 0.000000 2.921125 9.341579 6.230226 4.329741 4.866039 5.364247 6.489774 6.437279 4.325483 5.685885 6.365386 7.690553 6.453763 7.615107 5.635627 5.327790 3.857949 5.494097 2.456449 6.059603 1.412413 6.281795 2.829579 6.787927 0.000000 9.356263 2.920946 4.319360 6.226616 5.459991 4.863860 6.399705 6.480299 5.679281 4.323325 7.587913 6.405392 7.679823 6.339968 5.307744 5.629424 5.538992 3.856566 6.093254 2.456269 6.285045 1.412435 6.842879 2.829936 7.186042 0.000000 2.921768 9.620245 6.663686 6.240130 4.269805 7.310353 7.269208 7.982156 4.896798 7.211552 7.354225 8.591279 7.916155 8.928407 6.226709 7.011900 3.805121 7.133050 2.458310 7.319080 2.839515 7.093733 1.408127 8.085269 2.464559 7.685205 0.000000 9.580269 2.921629 6.244033 6.665633 7.378021 4.274152 7.949052 7.266231 7.186188 4.893001 8.903374 7.886794 8.586153 7.347980 6.993087 6.225225 7.150715 3.805250 7.316558 2.457980 7.058944 2.839674 8.098633 1.408149 7.638960 2.464693 8.618644 0.000000 1.960642 9.775524 7.002945 5.678141 5.076004 6.629967 7.424508 7.686913 5.118867 6.899664 7.355834 8.700218 7.642417 8.793078 6.478102 6.617368 4.316141 6.686369 2.814227 7.052759 2.434084 7.106787 2.427136 7.719923 1.410315 7.827842 1.412552 8.396417 0.000000 9.766506 1.960445 5.672319 7.002456 6.714396 5.077115 7.650978 7.417077 6.884700 5.115381 8.766515 7.601318 8.691472 7.337403 6.597170 6.473825 6.719306 4.315450 7.070669 2.813879 7.092571 2.434126 7.758333 2.427334 7.806774 1.410338 8.424182 1.412638 8.436298 0.000000 10.021297 11.384723 4.411934 4.558157 5.654892 7.155402 2.105392 3.271167 3.803147 5.220282 1.105011 2.722882 2.227419 3.433887 3.362833 4.229754 5.079514 6.566751 5.999997 7.480671 6.134338 7.263650 7.140712 8.854761 7.346620 8.474006 8.205329 9.875771 8.275387 9.687975 0.000000 8.249995 10.709712 3.975577 3.494707 4.498614 6.289555 2.125168 3.202123 2.482078 4.637131 1.099971 3.404413 2.247248 3.923011 2.715922 3.573617 3.684288 5.795675 4.364420 6.730079 4.443262 6.565825 5.507991 8.086182 5.614659 7.803275 6.490213 9.124484 6.514771 8.981799 1.775018 0.000000 10.856290 8.485645 2.325889 4.993164 5.113853 6.170527 2.104340 3.293598 3.950120 3.825816 3.388593 1.099293 3.903091 2.244185 2.541862 3.938001 4.992164 5.114177 6.298744 5.412668 6.630113 4.827193 7.482697 6.733944 8.021580 5.762873 8.740911 7.437618 8.957381 6.997954 3.677360 4.215146 0.000000 11.368209 10.221355 3.701411 5.209042 6.030640 6.980616 2.105556 3.179482 4.490536 4.720850 2.655748 1.103519 3.181185 2.234901 3.312245 4.299865 5.738834 6.130455 6.952897 6.758521 7.178440 6.386579 8.162956 8.090197 8.528151 7.447018 9.372637 8.954141 9.513917 8.650862 2.457302 3.673752 1.794041 0.000000 8.546211 10.860742 5.028966 2.327952 6.181349 5.109741 3.293835 2.105674 3.842796 3.954300 2.242070 3.903539 1.099106 3.387811 3.961470 2.545240 5.133817 4.993296 5.448060 6.301967 4.883607 6.634177 6.764610 7.485461 5.826485 8.026193 7.478263 8.744265 7.052467 8.961545 2.936294 2.408636 4.879583 4.262280 0.000000 10.274960 11.351859 5.233823 3.706254 6.976177 6.051088 3.176676 2.104957 4.730203 4.491632 2.235440 3.178398 1.103402 2.649662 4.314606 3.314549 6.138054 5.747622 6.782286 6.952216 6.431791 7.165438 8.108498 8.166563 7.500969 8.511150 8.983486 9.370118 8.695813 9.502245 2.367470 3.018012 4.259570 3.153280 1.794390 0.000000 11.417415 9.999283 4.596088 4.418346 7.174741 5.704235 3.268727 2.105006 5.229119 3.810325 3.430663 2.228155 2.717113 1.104797 4.248363 3.367811 6.584069 5.105583 7.502788 6.007688 7.293773 6.118812 8.874688 7.156062 8.506851 7.323128 9.899811 8.209119 9.717640 8.262030 3.631977 4.474788 2.940534 2.366222 3.671875 2.446186 0.000000 10.738449 8.230949 3.556143 3.982271 6.346153 4.542710 3.206521 2.127208 4.657717 2.492332 3.925744 2.248595 3.404723 1.100158 3.606131 2.721891 5.836288 3.710798 6.765603 4.372814 6.595913 4.432296 8.123862 5.520069 7.831012 5.595990 9.160109 6.491615 9.012933 6.502954 4.479609 4.810080 2.411797 3.015360 4.217447 3.667672 1.773524 0.000000 6.674214 9.039412 3.165250 2.460544 3.226589 4.844728 2.644842 3.286221 1.024847 3.509599 2.629184 3.948684 3.151616 4.209334 2.104205 2.785878 2.094393 4.336279 2.559554 5.132345 2.544284 4.995323 3.903703 6.434475 3.870833 6.211180 4.876303 7.424089 4.840938 7.310294 3.649542 2.093580 4.420987 4.695831 3.051947 4.231952 5.099299 4.704072 0.000000 9.090792 6.665422 2.554670 3.173061 4.963917 3.224129 3.296789 2.641302 3.563371 1.024013 4.219940 3.139935 3.953831 2.609748 2.842875 2.105397 4.428048 2.092133 5.209953 2.554298 5.050796 2.547995 6.518819 3.891476 6.258748 3.870091 7.499919 4.863620 7.370129 4.832784 5.107008 4.717909 3.034926 4.217852 4.435556 4.689804 3.627158 2.067049 3.723591 0.000000 5.075953 8.548009 4.459061 2.323107 4.056900 3.880311 4.546237 4.309717 2.678501 3.658465 4.511303 5.631782 4.482726 5.464164 3.790683 3.203202 2.847736 3.783831 2.208911 4.595848 1.098139 4.835205 3.462069 5.610550 2.155591 5.998983 3.936397 6.645217 3.416241 6.796582 5.573476 3.983682 6.008611 6.506796 4.009248 5.559657 6.366387 5.689897 2.081111 4.238568 0.000000 8.574124 5.076422 2.318365 4.448740 3.972360 4.049044 4.270066 4.537449 3.656621 2.680005 5.436047 4.432353 5.620322 4.485440 3.184193 3.782199 3.834115 2.844645 4.636306 2.208669 4.851739 1.098276 5.665267 3.462182 6.014002 2.156254 6.693070 3.936593 6.827151 3.416699 6.332347 5.662450 3.943614 5.505735 6.012592 6.488485 5.548721 3.967474 4.196981 2.101018 4.425108 0.000000 5.102068 9.068599 5.405523 6.388087 2.536175 7.649879 6.245088 7.579012 4.008968 6.914256 6.612727 7.545229 7.529759 8.223787 5.121895 6.827691 2.655282 7.118072 2.166997 7.119240 3.436663 6.501736 1.094787 8.090756 3.924024 6.987279 2.180351 8.497256 3.428238 7.982243 7.346072 5.836648 7.529187 8.261434 7.380386 8.572530 9.227939 8.467070 4.416680 6.907526 4.360650 5.870180 0.000000 8.993806 5.101717 6.406554 5.410383 7.693175 2.546521 7.552340 6.250884 6.877565 4.006883 8.202828 7.519238 7.546818 6.626594 6.813491 5.125785 7.116240 2.657539 7.091897 2.167510 6.443560 3.437305 8.072403 1.094781 6.912624 3.924374 8.463005 2.180145 7.922216 3.428268 9.213585 8.427300 7.361294 8.567363 7.531819 8.273978 7.376678 5.860265 6.814311 4.402899 5.803193 4.360880 8.703537 0.000000 3.026576 9.678509 6.847516 4.251539 5.825003 5.079729 6.964088 6.516308 4.993625 5.777592 6.723662 8.077062 6.559315 7.794622 6.226112 5.361701 4.747208 5.457692 3.447547 6.169729 2.176856 6.626787 3.922725 6.770918 1.093314 7.589009 3.454499 7.719923 2.181976 8.079374 7.720169 6.035246 8.479837 8.916078 5.815115 7.553678 8.618577 7.989161 4.386463 6.491518 2.472675 6.475553 5.017049 6.720455 0.000000 9.714806 3.026487 4.230018 6.842303 5.189432 5.821263 6.477681 6.951936 5.781017 4.992155 7.766997 6.502352 8.064019 6.689868 5.341116 6.218391 5.515073 4.745515 6.219567 3.447409 6.645672 2.176841 6.845929 3.923063 7.607095 1.093317 7.787378 3.454627 8.120588 2.182025 8.581626 7.966084 5.740874 7.487365 8.485097 8.892635 7.684337 6.007630 6.460213 4.390359 6.473989 2.473543 6.816937 5.017368 8.137073 0.000000 3.024022 10.163226 7.538808 7.332828 4.933730 8.336038 8.213080 9.046760 5.852966 8.260296 8.315309 9.548995 8.951526 9.959354 7.154373 8.093581 4.673482 8.152577 3.451329 8.245585 3.932861 7.953479 2.179039 8.951294 3.453329 8.420344 1.093371 9.378938 2.182517 9.121985 9.118277 7.422928 9.657813 10.306222 8.520888 10.010046 10.936893 10.188575 5.897070 8.509361 5.029540 7.570136 2.524008 9.352409 4.355424 8.444593 0.000000 10.107984 3.023790 7.337196 7.542570 8.399421 4.940110 9.014592 8.211228 8.231933 5.848866 9.934876 8.925374 9.545043 8.312352 8.074615 7.154017 8.165354 4.674112 8.235878 3.451096 7.910492 3.933031 8.956513 2.179055 8.362807 3.453406 9.368775 1.093384 9.082164 2.182530 10.914490 10.151734 8.483875 9.984727 9.661059 10.306620 9.127092 7.427240 8.429524 5.882055 7.515647 5.029733 9.379796 2.523672 8.364177 4.355472 10.086075 0.000000 C20H18Br2N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520.0463999999998 AuxInfo=1/0/N:21,23,22,24,25,27,26,28,11,12,13,14,19,20,29,30,17,18,15,16,1,2,9,10,7,8,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.1,28.1,29.1,30.1/rA:48BrBrO1O1O1O1NNNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s7;s8s11;s8s12;s3s7s9;s4s8s10;s5s9;s6s10;s17;s18;s19;s20;s19;s20;s21;s22;s23;s24;s1s25s27;s2s26s28;s11;s11;s12;s12;s13;s13;s14;s14;s9;s10;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0953845 0.0649739 0.0460966 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= 23005 NPrTT= 117057 LenC2= 19757 LenP2D= 60060. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 338 RedAO= T EigKep= 8.05D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 323 324 325 325 326 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1317.39464272573 -1316.74289478982 0.651747935916 -1317.59184130372 -0.848946513906 -1317.97657795610 -0.384736652377 -1317.98632122100 -0.009743264905 -1317.99168300693 -0.005361785930 -1317.99284659642 -0.001163589489 -1317.99306424160 -0.000217645175 -1317.99309768208 -0.000033440478 -1317.99310238807 -0.000004705993 -1317.99310322348 -0.000000835409 -1317.99310331299 -0.000000089507 -1317.99310332110 -0.000000008110 -1317.99310332304 -0.000000001940 -1317.99310332356 -0.000000000520 -1317.99310332353 0.000000000024 -1317.99310332347 0.000000000065 -1317.99310332 17 1.294099686386e+03 -8.736347809191e+03 3.287610899252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365986 IEndB= 365986 NGot= 939524096 MDV= 939289333 LenX= 939289333 LenY= 939174648 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523274 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= 740000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 6.11D+02 8.21D+00. AX will form 147 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 1.58D+02 2.28D+00. 144 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 8.89D-01 1.49D-01. 144 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 1.06D-03 2.96D-03. 119 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 2.41D-07 4.59D-05. 13 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 2.19D-11 3.07D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 6.02D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 714 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.561 0.833 345.594 41.457 0.435 254.033 493.352 1.950 572.551 128.291 1.511 558.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12448.600S 2018-01-12T03:13:02.000+01:00 -18.76371 -18.76275 -18.75719 -18.75557 -14.06912 -14.06851 -14.05764 -14.05560 -10.05962 -10.05859 -10.02690 -10.02545 -9.97760 -9.97696 -9.97655 -9.97613 -9.96917 -9.96890 -9.93894 -9.93795 -9.93241 -9.93156 -9.93152 -9.93087 -9.93071 -9.93003 -9.92950 -9.92842 -1.00075 -0.99253 -0.96527 -0.96329 -0.91761 -0.88180 -0.86483 -0.85517 -0.81226 -0.81136 -0.76133 -0.76046 -0.74020 -0.71228 -0.70161 -0.70046 -0.69719 -0.68980 -0.64756 -0.64135 -0.60755 -0.59133 -0.57476 -0.57356 -0.55955 -0.54754 -0.54552 -0.53934 -0.53428 -0.49679 -0.49528 -0.48621 -0.48119 -0.47050 -0.43846 -0.43746 -0.43649 -0.43058 -0.42655 -0.41903 -0.41423 -0.41348 -0.41164 -0.40033 -0.39910 -0.39491 -0.38893 -0.38513 -0.38452 -0.38080 -0.37237 -0.37123 -0.36985 -0.36584 -0.35779 -0.34797 -0.34507 -0.34156 -0.33422 -0.33336 -0.32628 -0.32492 -0.28707 -0.28581 -0.26122 -0.26058 -0.25969 -0.25789 -0.25465 -0.25110 -0.25013 -0.24640 -0.24379 -0.23607 -0.22956 -0.22877 -0.21924 -0.21807 -0.10041 -0.09679 -0.06282 -0.06019 -0.05685 -0.05199 -0.05046 -0.04486 -0.00502 -0.00339 0.01267 0.03379 0.04330 0.04408 0.04789 0.05088 0.05281 0.05592 0.05688 0.05970 0.06479 0.07580 0.08048 0.08428 0.08916 0.08985 0.10058 0.10339 0.11026 0.11748 0.12937 0.13271 0.13932 0.14252 0.14358 0.15039 0.15470 0.15805 0.15954 0.16030 0.16510 0.16872 0.17146 0.18115 0.19151 0.19201 0.19762 0.19963 0.20985 0.21294 0.21418 0.22117 0.22771 0.23408 0.24097 0.24903 0.24965 0.25845 0.26240 0.27184 0.27249 0.27331 0.27999 0.28314 0.29622 0.29682 0.30481 0.30515 0.30599 0.30929 0.31819 0.32404 0.32887 0.33052 0.33104 0.33611 0.33768 0.34075 0.34371 0.34757 0.34775 0.35013 0.35436 0.36184 0.36270 0.37521 0.37860 0.38393 0.38553 0.38604 0.38835 0.39472 0.39614 0.40106 0.40658 0.40973 0.41138 0.41318 0.41889 0.42070 0.42525 0.42865 0.42917 0.44285 0.44770 0.44974 0.45779 0.46091 0.47063 0.47383 0.47568 0.48354 0.48597 0.49150 0.49311 0.49655 0.50852 0.51023 0.53412 0.53821 0.54921 0.57678 0.58506 0.59795 0.60034 0.60294 0.61138 0.62206 0.62288 0.63298 0.65117 0.65456 0.66868 0.69213 0.70441 0.70771 0.71444 0.71974 0.72181 0.74246 0.74480 0.75877 0.77347 0.78463 0.79773 0.80897 0.81069 0.82914 0.85129 0.85451 0.86802 0.87674 0.88702 0.88854 0.88991 0.89548 0.90692 0.91243 0.92699 0.93954 0.93998 0.94819 0.96289 0.96991 0.98973 0.99137 1.00069 1.00466 1.01592 1.02455 1.03064 1.05187 1.06104 1.08232 1.08351 1.09206 1.10935 1.11561 1.13152 1.14153 1.17880 1.18316 1.19001 1.20464 1.21409 1.23345 1.26692 1.28855 1.32100 1.34733 1.37892 1.40559 1.42297 1.42717 1.48382 1.49000 1.50674 1.66785 1.67336 1.71244 1.77347 1.78636 7.46722 7.48127 22.26042 22.27603 22.36272 22.45765 22.46117 22.46955 22.47591 22.53198 22.54771 22.54924 22.55933 22.56519 22.58330 22.60449 22.63320 22.63885 22.68788 22.68943 22.76330 22.76722 31.41663 31.48304 31.49496 31.57844 41.53672 41.53948 41.56788 41.57398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Br Br O O O O N N N N 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 0.025692 0.026697 -0.274438 -0.276828 -0.206652 -0.204328 -0.106624 -0.101108 -0.492332 -0.489105 -0.469879 -0.432837 -0.434434 -0.475852 0.300294 0.301090 0.195050 0.193384 0.266456 0.266918 -0.362918 -0.366949 -0.342828 -0.343364 -0.203305 -0.202627 -0.186625 -0.186065 -0.204891 -0.204989 0.242739 0.265041 0.300874 0.239506 0.301729 0.238438 0.243880 0.262835 0.356995 0.353791 0.293179 0.296292 0.278297 0.278025 0.263985 0.264223 0.256663 0.256906 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br Br O O O O N N N N C C C C C C C C C C C C C C C C C C C C 0.025692 0.026697 -0.274438 -0.276828 -0.206652 -0.204328 -0.106624 -0.101108 -0.135338 -0.135314 0.037901 0.107543 0.105733 0.030863 0.300294 0.301090 0.195050 0.193384 0.266456 0.266918 -0.069740 -0.070657 -0.064530 -0.065338 0.060681 0.061596 0.070038 0.070841 -0.204891 -0.204989 0.00000 9.72103357e-02 3.10779649e+00 -5.93920175e-02 2.97560938e+02 8.32627994e-01 3.45593691e+02 4.14572782e+01 4.35172440e-01 2.54032807e+02 -8.6751 -2.5061 -0.0006 0.0002 0.0006 5.0486 7.6361 11.1912 21.2669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2343 9.2595 21.2152 32.6122 48.6086 49.2141 63.5141 67.5258 77.3185 88.0872 88.6257 99.7002 112.3053 116.8150 127.8031 183.0485 185.6886 199.7350 201.4818 243.4010 244.3250 275.7646 276.9048 308.0209 313.1593 345.9444 359.4075 393.4234 397.5045 410.0575 410.4976 433.9631 435.6060 460.1761 460.6824 486.2726 514.3901 517.5684 528.9794 535.8456 570.6916 575.6696 619.2079 619.8359 637.1199 638.9544 670.5551 676.1683 683.4101 707.4925 722.6345 730.0865 752.1516 753.0763 778.5716 807.2902 817.6135 849.4227 849.6425 854.5296 854.9990 860.1556 884.9932 892.8375 915.5121 923.2933 975.2396 983.1342 984.3311 989.2615 995.2829 996.3511 998.1620 1006.1021 1037.3823 1058.1264 1060.7731 1080.6844 1101.4343 1118.7717 1119.9216 1129.1429 1151.0371 1192.7106 1197.5569 1201.0308 1201.3616 1208.3352 1235.1884 1242.2123 1256.3002 1262.1077 1305.4843 1306.7119 1320.0150 1322.3439 1325.7367 1347.7011 1366.1463 1366.6188 1378.6736 1392.1973 1393.0841 1397.2423 1426.8971 1442.8767 1465.2093 1467.7848 1474.0751 1474.7737 1506.3534 1511.5371 1568.0982 1568.5310 1588.5926 1590.1453 1591.7474 1594.7371 1634.7745 1638.5466 3021.3485 3023.6577 3037.7113 3039.7513 3102.8619 3104.5222 3106.7902 3109.2157 3125.0748 3127.6293 3154.6520 3154.6749 3173.2225 3173.2706 3176.6688 3176.7513 3487.9738 3502.8583 12.3686 10.9916 9.6718 8.9408 5.2207 6.2371 4.4984 5.6710 8.1035 7.2497 6.3400 6.4857 12.1497 7.1120 4.0672 11.0627 9.8472 8.4658 7.4368 7.3036 6.8470 7.5354 7.7304 3.5200 5.2109 3.7961 2.7427 3.0982 4.3820 2.9292 2.9481 5.1629 5.1679 4.6525 4.6204 6.6093 4.8904 4.3456 5.7985 2.0422 1.7936 1.4228 6.7482 6.6459 5.5367 5.7009 6.3173 5.4518 5.6897 7.4894 6.0547 5.3283 4.3056 4.0328 5.8059 1.3370 1.4061 1.2861 1.2945 1.5704 1.5563 4.7594 3.9583 3.7299 5.4135 5.4582 3.2494 1.4125 1.4684 3.6687 4.2591 1.3959 1.5073 3.0341 1.9828 3.2224 2.6887 2.6861 2.5884 1.4098 1.4381 2.6897 2.5267 2.7034 1.4702 1.1652 1.1856 1.9640 1.8997 1.6313 2.0011 2.2919 1.2971 1.3081 1.2416 1.2478 1.2309 1.3317 4.9792 5.4741 2.5275 2.9112 3.2943 2.6220 2.0759 2.2060 1.1105 1.1179 2.1385 2.1660 1.1105 1.1112 6.7390 7.1131 4.8109 5.5405 5.5077 4.1030 8.7274 9.6057 1.0670 1.0666 1.0645 1.0647 1.0983 1.0978 1.0937 1.0935 1.1015 1.1026 1.0889 1.0889 1.0945 1.0945 1.0969 1.0969 1.0769 1.0767 0.0003 0.0006 0.0026 0.0056 0.0073 0.0089 0.0107 0.0152 0.0285 0.0331 0.0293 0.0380 0.0903 0.0572 0.0391 0.2184 0.2000 0.1990 0.1779 0.2549 0.2408 0.3376 0.3492 0.1968 0.3011 0.2677 0.2087 0.2825 0.4079 0.2902 0.2927 0.5729 0.5778 0.5805 0.5777 0.9208 0.7624 0.6859 0.9560 0.3455 0.3442 0.2778 1.5244 1.5044 1.3242 1.3713 1.6736 1.4686 1.5657 2.2087 1.8628 1.6734 1.4351 1.3475 2.0736 0.5134 0.5538 0.5467 0.5506 0.6756 0.6703 2.0747 1.8266 1.7518 2.6734 2.7414 1.8209 0.8044 0.8383 2.1154 2.4858 0.8165 0.8848 1.8095 1.2572 2.1257 1.7825 1.8483 1.8501 1.0396 1.0627 2.0205 1.9723 2.2658 1.2423 0.9903 1.0082 1.6896 1.7077 1.4831 1.8608 2.1510 1.3025 1.3160 1.2746 1.2856 1.2746 1.4251 5.4753 6.0236 2.8305 3.3244 3.7668 3.0160 2.4902 2.7059 1.4047 1.4190 2.7378 2.7756 1.4847 1.4959 9.7632 10.3109 7.1532 8.2541 8.2218 6.1480 13.7420 15.1948 5.7386 5.7452 5.7876 5.7965 6.2300 6.2339 6.2195 6.2283 6.3379 6.3548 6.3847 6.3848 6.4931 6.4934 6.5218 6.5220 7.7190 7.7840 6.0637 8.3742 0.1710 0.9381 2.6026 0.0655 0.3880 10.7209 5.3969 1.5203 1.8104 14.8741 2.0526 3.6154 0.8466 0.0016 0.3277 1.0262 3.6032 0.4710 2.9069 0.0579 0.0129 7.5130 11.0861 2.0391 0.2544 3.1185 27.8879 0.4813 0.1905 31.4399 7.1715 11.9310 11.6024 0.6159 5.1419 7.5820 14.4059 149.2056 101.8824 73.3059 1.3265 2.0310 14.5382 11.7565 0.6488 11.4572 22.5645 29.1937 21.4069 51.3020 26.7624 28.5488 59.7871 3.3609 54.9561 8.5523 0.9650 35.9454 19.3564 16.2405 1.1822 22.2951 6.1555 3.6332 49.7330 2.7300 20.1112 74.5738 39.7637 0.9847 2.7933 0.0600 16.5824 36.0293 42.8357 37.8342 60.5679 19.1297 21.5828 7.8832 74.6450 124.2884 99.7164 26.6427 1.3437 564.5474 112.6507 89.4774 28.2033 2.8864 12.0510 10.8367 1.1281 5.2723 6.8447 5.3162 0.6306 0.1148 16.8751 3.5694 6.0264 22.4739 680.6897 821.0246 25.4182 23.0786 2.5599 49.0777 46.8603 8.9964 29.3949 25.4199 380.8759 243.1064 169.0780 17.4092 32.7212 439.4432 30.0933 21.8995 28.9812 104.7015 7.4833 6.6444 18.0932 17.8128 6.4448 4.7418 0.0323 0.1045 0.9881 1.0810 4.7900 4.6561 22.2909 17.1641 35 35 8 8 8 8 7 7 7 7 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 -0.13 0.03 -0.02 0.20 0.11 -0.03 -0.04 -0.12 0.11 0.02 0.00 0.08 -0.24 0.07 0.07 -0.15 -0.17 0.09 0.07 -0.10 -0.03 0.09 -0.02 -0.02 -0.01 -0.05 -0.04 0.04 -0.04 -0.04 0.09 -0.05 -0.01 0.09 -0.13 0.01 0.10 0.00 0.00 0.09 -0.05 0.01 0.01 -0.09 0.02 0.05 -0.02 0.01 -0.13 0.01 0.01 -0.04 -0.09 0.02 -0.12 0.01 0.00 0.01 -0.05 0.00 -0.06 -0.04 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