Gaussian 09 GINC-KIMIK2107 CBGUSER 000154094 EM64L-G09RevD.01 1-Sep-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 398.16689999999966 0 1 AuxInfo=1/0/N:18,19,24,27,20,21,25,26,16,17,22,23,10,11,13,14,6,7,8,5,15,9,4,12,1,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51BrONC3C3CCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s6;s4;s2;s5;s5;s1s4;s9s10;s9s11;s12;s8;s8;s3;s3;s16;s17;s15;s15;s20s21;s22;s23;s25s26;s6;s6;s7;s7;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30352.inp" -scrdir="/scratch/" chk=000154094.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 000154094 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 12 7 9 6 18 19 5 8 12 10 11 7 28 29 30 31 16 17 13 14 13 32 14 33 15 34 35 22 23 20 36 21 37 38 39 40 41 42 43 24 44 24 45 25 46 26 47 48 27 49 27 50 51 1.8892 1.4215 1.3705 1.4625 1.4624 1.4625 1.4544 1.4984 1.3739 1.3948 1.3949 1.5203 1.0978 1.0986 1.094 1.0984 1.3736 1.3734 1.39 1.39 1.3949 1.0874 1.3948 1.0875 1.4774 1.0863 1.0856 1.3837 1.3837 1.3949 1.086 1.395 1.086 1.0944 1.0962 1.0972 1.0957 1.0962 1.0958 1.3947 1.086 1.3949 1.086 1.395 1.0867 1.3949 1.0867 1.086 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 7 6 6 18 5 5 8 4 4 10 3 3 3 7 7 28 2 2 2 6 6 30 4 4 16 2 2 13 5 5 13 5 5 14 1 1 4 9 9 10 9 9 11 12 12 22 8 8 20 8 8 21 3 3 3 38 38 39 3 3 3 41 41 42 16 16 24 17 17 24 15 15 25 15 15 26 20 20 21 22 22 27 23 23 27 25 25 26 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 9 18 19 19 8 12 12 10 11 11 7 28 29 28 29 29 6 30 31 30 31 31 16 17 17 13 14 14 13 32 32 14 33 33 4 15 15 10 34 34 11 35 35 22 23 23 20 36 36 21 37 37 38 39 40 39 40 40 41 42 43 42 43 43 24 44 44 24 45 45 25 46 46 26 47 47 21 48 48 27 49 49 27 50 50 26 51 51 116.8088 110.4571 110.4587 110.4567 120.7731 121.2333 117.9936 120.0094 119.9877 120.0029 110.6756 110.1524 111.7404 108.4857 109.6214 106.0138 108.7511 106.3925 111.9195 112.1858 107.9486 109.6888 118.4199 118.4263 123.1539 119.645 119.6653 120.6897 119.9946 120.9647 119.0408 119.9978 120.9234 119.0771 125.3033 113.2157 121.4809 119.6586 120.5685 119.7729 119.6563 122.7017 117.6143 119.1906 119.1843 121.6251 118.4246 122.129 119.4464 118.4221 122.1374 119.4405 111.9406 112.5851 110.2995 109.4448 104.6965 107.4886 110.6284 112.1999 110.5791 108.3632 106.516 108.3506 119.9951 119.9958 120.0091 119.9944 120.0013 120.0043 119.1903 121.5387 119.2709 119.1842 121.5453 119.2704 120.01 119.9999 119.9901 119.9965 119.9969 120.0066 120.0048 120.0018 119.9934 119.9991 119.9991 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 18 18 18 19 19 19 6 6 6 19 19 19 6 6 6 18 18 18 8 8 12 12 5 5 12 12 5 5 8 8 4 4 11 11 4 4 10 10 3 3 3 28 28 28 29 29 29 4 4 17 17 4 4 16 16 2 2 14 14 2 2 13 13 5 5 32 32 5 5 33 33 1 1 4 4 12 12 23 23 12 12 22 22 8 8 36 36 8 8 37 37 16 16 44 44 17 17 45 45 15 15 46 46 15 15 47 47 22 22 49 49 23 23 50 50 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 7 7 7 9 9 6 6 6 6 6 6 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 6 30 31 13 14 7 28 29 7 28 29 38 39 40 38 39 40 41 42 43 41 42 43 10 11 10 11 16 17 16 17 1 15 1 15 13 32 13 32 14 33 14 33 2 30 31 2 30 31 2 30 31 20 36 20 36 21 37 21 37 10 34 10 34 11 35 11 35 9 34 9 34 9 35 9 35 22 23 22 23 25 46 25 46 26 47 26 47 24 44 24 44 24 45 24 45 21 48 21 48 20 48 20 48 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 51 149.0835 -89.883 29.9137 -149.9926 29.9694 -58.2261 -178.1923 64.2461 179.2738 59.3075 -58.2541 73.173 -50.6243 -170.6834 -164.3257 71.877 -48.182 -176.6776 62.1782 -58.9154 60.822 -60.3222 178.5842 89.9977 -89.9636 -90.0404 89.9983 89.9933 -90.0287 -89.9698 90.0082 0.0612 -179.9564 -179.9759 0.0066 -179.9608 0.0998 0.0006 -179.9389 179.9659 -0.5043 0.0045 179.5343 179.2611 61.8544 -59.1137 -59.7792 -177.186 61.8459 55.5612 -61.8456 177.1863 179.9741 -0.0518 -0.0028 179.9713 -179.9698 0.0635 0.0071 -179.9596 179.9837 -0.0334 0.0221 -179.995 -179.9787 1.9792 -0.0171 -178.0592 -0.0138 -179.9968 179.9268 -0.0562 0.0037 178.1444 -179.5348 -1.3941 -90.015 89.9459 90.0006 -90.0385 179.9725 0.0519 0.0125 -179.908 -179.9683 -0.047 -0.0084 179.9129 0.0001 -179.987 -179.9747 0.0382 -0.0086 179.9761 179.9591 -0.0563 -0.0018 -179.9831 179.9853 0.004 0.0061 179.9874 -179.9786 0.0027 -0.0103 179.9978 179.9121 -0.0798 0.002 -179.9946 -179.9211 0.0823 0.0042 179.9926 179.9961 -0.0155 0.0 -179.9884 179.9966 0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 306 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 51 51 51 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= 21945 NPrTT= 110839 LenC2= 17065 LenP2D= 52142. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 5.51D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00292 0.00390 0.00578 0.00756 0.00869 0.01058 0.01293 0.01784 0.01904 0.01942 0.01981 0.02064 0.02122 0.02144 0.02151 0.02155 0.02157 0.02157 0.02158 0.02158 0.02160 0.02170 0.02173 0.02187 0.02194 0.02197 0.02212 0.02217 0.02223 0.02238 0.02282 0.02284 0.02310 0.02329 0.02392 0.02414 0.02452 0.02914 0.03626 0.04620 0.05563 0.05705 0.05805 0.07077 0.07189 0.07463 0.07619 0.09239 0.11063 0.12696 0.13592 0.14014 0.15201 0.15740 0.15894 0.15939 0.15979 0.15992 0.15999 0.15999 0.16000 0.16003 0.16005 0.16008 0.16016 0.16027 0.16048 0.16080 0.16128 0.16144 0.16372 0.16998 0.18195 0.18501 0.19851 0.21315 0.21924 0.21985 0.22000 0.22011 0.22079 0.22303 0.22936 0.23037 0.23432 0.23681 0.24185 0.24668 0.24851 0.25084 0.25425 0.29517 0.30418 0.31968 0.32446 0.33573 0.33919 0.33946 0.33967 0.34005 0.34095 0.34147 0.34193 0.34296 0.34421 0.34526 0.35078 0.35108 0.35182 0.35232 0.35248 0.35250 0.35269 0.35273 0.35279 0.35281 0.35285 0.35301 0.35341 0.35512 0.36413 0.37081 0.37335 0.38946 0.41144 0.42375 0.42422 0.42484 0.42568 0.43131 0.43485 0.45246 0.45916 0.46045 0.46442 0.46469 0.46530 0.46957 0.47461 0.47666 0.48287 0.48838 0.49731 0.50055 0.52852 0.56457 RFO step: Lambda=-2.99413421D-09. 1 2 3 0.00221100 0.00000385 0.00000000 0.00000243 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.78053 2.78708 2.64695 2.79956 2.79278 2.79068 2.82414 2.84402 2.60252 2.69166 2.68015 2.90051 2.08747 2.11078 2.09489 2.09220 2.68818 2.68709 2.67973 2.67980 2.65392 2.07001 2.66532 2.06889 2.80545 2.06771 2.06717 2.69182 2.68752 2.66717 2.07027 2.66540 2.06903 2.08558 2.11591 2.08742 2.08825 2.11569 2.08659 2.67340 2.07084 2.67362 2.07071 2.66456 2.06867 2.66483 2.06966 2.07078 2.67320 2.07052 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0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00006 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 -0.00001 0.00001 -0.00077 -0.00082 -0.00086 0.00024 0.00022 -0.00177 -0.00185 -0.00189 -0.00218 -0.00225 -0.00229 -0.00125 -0.00120 -0.00121 -0.00074 -0.00068 -0.00070 0.00030 0.00031 0.00029 -0.00006 -0.00005 -0.00008 -0.00039 -0.00033 -0.00036 -0.00029 0.00006 0.00007 0.00003 0.00003 0.00010 0.00009 0.00014 0.00013 0.00015 0.00013 0.00009 0.00007 -0.00013 -0.00008 -0.00007 -0.00002 -0.00169 -0.00176 -0.00161 -0.00163 -0.00170 -0.00155 -0.00159 -0.00166 -0.00151 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00010 -0.00007 -0.00008 -0.00005 0.00013 0.00015 0.00011 0.00013 -0.00002 -0.00005 0.00001 -0.00002 -0.00003 -0.00005 -0.00008 -0.00010 -0.00016 -0.00016 -0.00015 -0.00016 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 3.78052 2.78709 2.64696 2.79956 2.79274 2.79061 2.82414 2.84403 2.60253 2.69165 2.68018 2.90053 2.08746 2.11073 2.09489 2.09219 2.68817 2.68711 2.67971 2.67982 2.65393 2.07001 2.66530 2.06888 2.80543 2.06771 2.06717 2.69183 2.68753 2.66717 2.07027 2.66538 2.06903 2.08558 2.11590 2.08744 2.08826 2.11570 2.08658 2.67339 2.07084 2.67363 2.07071 2.66454 2.06867 2.66483 2.06966 2.07078 2.67320 2.07052 2.67437 2.07056 2.07065 2.05634 1.97509 1.97607 1.95262 2.01938 2.17193 2.09170 2.10025 2.12374 2.05805 1.92866 1.90163 1.96920 1.88925 1.90498 1.86756 1.85614 1.91202 1.92845 1.94708 1.91998 1.90015 2.09434 2.12037 2.06756 2.01819 2.17325 2.09173 2.11671 2.08248 2.08396 2.12145 2.08382 2.07788 2.08778 1.96518 2.22987 2.09255 2.07194 2.11869 2.08552 2.11507 2.08259 2.08138 2.13241 2.06926 2.10774 2.08179 2.09366 2.10741 2.08212 2.09361 1.92857 1.97149 1.91285 1.88285 1.87839 1.88686 1.91016 1.98288 1.91716 1.88065 1.88320 1.88696 2.09855 2.08915 2.09548 2.09988 2.08831 2.09499 2.10592 2.07999 2.09727 2.10604 2.08236 2.09479 2.08496 2.09914 2.09903 2.09929 2.08799 2.09588 2.09972 2.08856 2.09490 2.08593 2.09881 2.09839 -3.13288 -1.02626 1.06712 3.12623 -0.02249 -1.41301 2.79657 0.72508 2.62480 0.55120 -1.52030 0.94961 -1.16142 3.01676 -3.07617 1.09598 -1.00902 -3.04429 1.13615 -0.97975 0.98200 -1.12074 3.04654 0.82385 -2.26536 -2.29750 0.89648 0.75728 -2.33774 -2.40357 0.78460 0.21785 -2.89249 -2.90271 0.27013 -3.11867 0.03274 -0.02752 3.12388 3.10559 -0.02771 0.01516 -3.11814 3.08940 1.00551 -1.10507 -1.11267 3.08662 0.97604 0.91418 -1.16971 3.00289 -3.12207 0.02146 -0.02566 3.11787 3.11402 -0.01743 0.01831 -3.11315 3.14010 -0.00195 0.00528 -3.13677 3.13166 -0.01399 -0.01734 3.12019 0.01761 -3.12352 -3.13381 0.00825 0.00692 -3.13068 3.14025 0.00265 -2.30576 0.81793 0.80641 -2.35308 -3.13966 0.00260 0.01919 -3.12175 3.13644 -0.00808 -0.02293 3.11573 0.01500 -3.13123 -3.12854 0.00841 -0.00028 -3.13663 3.13111 -0.00524 0.00350 3.13510 -3.13344 -0.00184 -0.01081 3.14077 3.12552 -0.00608 -0.00477 -3.13881 3.13615 0.00212 0.01230 -3.13349 -3.12634 0.01105 -0.00628 -3.13753 3.12772 -0.00353 0.00254 3.13380 -3.13484 -0.00358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.015653 0.002211 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.031699e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 12 7 9 6 18 19 5 8 12 10 11 7 28 29 30 31 16 17 13 14 13 32 14 33 15 34 35 22 23 20 36 21 37 38 39 40 41 42 43 24 44 24 45 25 46 26 47 48 27 49 27 50 51 2.0006 1.4749 1.4007 1.4815 1.4779 1.4768 1.4945 1.505 1.3772 1.4244 1.4183 1.5349 1.1046 1.117 1.1086 1.1071 1.4225 1.4219 1.4181 1.4181 1.4044 1.0954 1.4104 1.0948 1.4846 1.0942 1.0939 1.4245 1.4222 1.4114 1.0955 1.4105 1.0949 1.1036 1.1197 1.1046 1.1051 1.1196 1.1042 1.4147 1.0958 1.4148 1.0958 1.41 1.0947 1.4102 1.0952 1.0958 1.4146 1.0957 1.4152 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 7 6 6 18 5 5 8 4 4 10 3 3 3 7 7 28 2 2 2 6 6 30 4 4 16 2 2 13 5 5 13 5 5 14 1 1 4 9 9 10 9 9 11 12 12 22 8 8 20 8 8 21 3 3 3 38 38 39 3 3 3 41 41 42 16 16 24 17 17 24 15 15 25 15 15 26 20 20 21 22 22 27 23 23 27 25 25 26 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 9 18 19 19 8 12 12 10 11 11 7 28 29 28 29 29 6 30 31 30 31 31 16 17 17 13 14 14 13 32 32 14 33 33 4 15 15 10 34 34 11 35 35 22 23 23 20 36 36 21 37 37 38 39 40 39 40 40 41 42 43 42 43 43 24 44 44 24 45 45 25 46 46 26 47 47 21 48 48 27 49 49 27 50 50 26 51 51 117.8212 113.163 113.2028 111.8722 115.7027 124.4405 119.8468 120.3343 121.6821 117.9184 110.5188 108.9498 112.8246 108.2383 109.1455 107.0058 106.3406 109.5479 110.4925 111.567 110.0063 108.8734 119.9956 121.4893 118.4629 115.6326 124.5194 119.8468 121.278 119.317 119.4026 121.55 119.3953 119.0531 119.6194 112.596 127.7638 119.8946 118.7132 121.3922 119.4919 121.1855 119.3222 119.2545 122.177 118.5607 120.7644 119.2783 119.9573 120.7455 119.2982 119.9537 110.5013 112.9596 109.5952 107.8799 107.6224 108.1094 109.4451 113.6069 109.844 107.7553 107.9004 108.1159 120.2377 119.6996 120.0622 120.3142 119.6506 120.0345 120.6598 119.1756 120.1646 120.6667 119.3106 120.0225 119.4598 120.2718 120.2659 120.2804 119.6328 120.0854 120.3048 119.6663 120.0285 119.5154 120.2537 120.2282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 18 18 18 19 19 19 6 6 6 19 19 19 6 6 6 18 18 18 8 8 12 12 5 5 12 12 5 5 8 8 4 4 11 11 4 4 10 10 3 3 3 28 28 28 29 29 29 4 4 17 17 4 4 16 16 2 2 14 14 2 2 13 13 5 5 32 32 5 5 33 33 1 1 4 4 12 12 23 23 12 12 22 22 8 8 36 36 8 8 37 37 16 16 44 44 17 17 45 45 15 15 46 46 15 15 47 47 22 22 49 49 23 23 50 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 7 7 7 9 9 6 6 6 6 6 6 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 6 30 31 13 14 7 28 29 7 28 29 38 39 40 38 39 40 41 42 43 41 42 43 10 11 10 11 16 17 16 17 1 15 1 15 13 32 13 32 14 33 14 33 2 30 31 2 30 31 2 30 31 20 36 20 36 21 37 21 37 10 34 10 34 11 35 11 35 9 34 9 34 9 35 9 35 22 23 22 23 25 46 25 46 26 47 26 47 24 44 24 44 24 45 24 45 21 48 21 48 20 48 20 48 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 -179.4564 -58.7532 61.1907 179.1064 -1.3012 -80.8578 160.3378 41.6522 150.5147 31.7104 -86.9752 54.4804 -66.4761 172.9174 -176.2095 62.834 -57.7725 -174.4425 65.0784 -56.1521 56.2683 -64.2109 174.5587 47.2256 -129.7767 -131.6166 51.3811 43.385 -133.9465 -137.7159 44.9526 12.476 -165.733 -166.3212 15.4699 -178.6955 1.8682 -1.5823 178.9814 177.9448 -1.5832 0.8728 -178.6553 177.1065 57.7123 -63.2238 -63.6577 176.9482 56.0121 52.4698 -66.9243 172.1396 -178.8826 1.2286 -1.4709 178.6403 178.4218 -0.9972 1.0505 -178.3685 179.9202 -0.1077 0.3073 -179.7206 179.4238 -0.8104 -0.9998 178.7659 1.0097 -178.9616 -179.5544 0.4742 0.3982 -179.3719 179.9279 0.1578 -132.1009 46.8736 46.2127 -134.8128 -179.8895 0.1481 1.0987 -178.8637 179.7054 -0.4629 -1.3132 178.5185 0.8592 -179.4067 -179.2528 0.4813 -0.0166 -179.716 179.3986 -0.3008 0.2013 179.6287 -179.5318 -0.1044 -0.6198 179.9528 179.0785 -0.3489 -0.2734 -179.8401 179.6887 0.1219 0.7043 -179.5357 -179.1262 0.6337 -0.3594 -179.7672 179.2054 -0.2025 0.1457 179.5537 -179.6134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.16689999999966 AuxInfo=1/0/N:18,19,24,27,20,21,25,26,16,17,22,23,10,11,13,14,6,7,8,5,15,9,4,12,1,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51BrONC3C3CCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s6;s4;s2;s5;s5;s1s4;s9s10;s9s11;s12;s8;s8;s3;s3;s16;s17;s15;s15;s20s21;s22;s23;s25s26;s6;s6;s7;s7;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2970109 0.0692350 0.0609749 -9.91486 -9.91459 -9.91151 -9.91087 -9.90742 -9.90660 -9.90381 -9.90141 -9.90134 -9.90119 -9.90118 -9.90103 -9.90096 -9.90069 -9.90040 -9.90030 -9.90023 -9.89969 -9.89962 -9.89695 -9.89644 -0.98511 -0.85201 -0.81121 -0.79112 -0.78567 -0.76637 -0.72558 -0.70283 -0.68827 -0.68355 -0.68184 -0.68034 -0.66964 -0.64344 -0.63446 -0.59998 -0.56873 -0.55965 -0.55221 -0.54819 -0.54300 -0.53099 -0.52147 -0.49934 -0.48787 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0.35402 0.35816 0.36313 0.36410 0.36835 0.37101 0.37660 0.37707 0.37759 0.37994 0.38286 0.38491 0.38837 0.39114 0.39299 0.40325 0.40864 0.41245 0.41631 0.42112 0.42398 0.42790 0.42975 0.43237 0.44102 0.44649 0.45092 0.45750 0.46233 0.47134 0.47367 0.47795 0.49246 0.49630 0.50418 0.50738 0.51286 0.51812 0.52075 0.54156 0.54553 0.55401 0.56868 0.56938 0.57384 0.57914 0.59891 0.61395 0.62307 0.63343 0.63678 0.65148 0.65470 0.65943 0.66114 0.66409 0.66912 0.67254 0.69776 0.70973 0.71485 0.72991 0.74170 0.75188 0.76144 0.76565 0.76757 0.78212 0.80347 0.81960 0.83549 0.85729 0.87214 0.87381 0.89853 0.89910 0.90968 0.91400 0.91821 0.92532 0.92856 0.94196 0.94436 0.95537 0.96052 0.96783 0.98014 1.00539 1.02661 1.03355 1.04220 1.05022 1.05419 1.06290 1.06435 1.07581 1.08385 1.10025 1.12034 1.13076 1.14187 1.15221 1.15737 1.16106 1.18800 1.20814 1.22016 1.22586 1.23174 1.24530 1.25350 1.27470 1.30767 1.32682 1.33927 1.34979 1.37932 1.41653 1.49522 1.52725 1.54706 1.55675 1.81235 8.24202 22.26125 22.39757 22.42223 22.50267 22.51452 22.56322 22.56699 22.57039 22.57204 22.58350 22.58587 22.59669 22.59692 22.64660 22.65573 22.67086 22.68953 22.69897 22.71148 22.73477 22.77180 22.79376 22.82121 22.84380 31.52741 41.58590 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 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AuxInfo=1/0/N:18,19,24,27,20,21,25,26,16,17,22,23,10,11,13,14,6,7,8,5,15,9,4,12,1,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51BrONC3C3CCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s6;s4;s2;s5;s5;s1s4;s9s10;s9s11;s12;s8;s8;s3;s3;s16;s17;s15;s15;s20s21;s22;s23;s25s26;s6;s6;s7;s7;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2798370 0.0668236 0.0570591 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= 301 302 302 302 302 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21945 NPrTT= 110839 LenC2= 16656 LenP2D= 50767. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 6.32D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 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= 298 299 299 299 299 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1070.36158111136 -1070.50214865137 -0.140567540005 -1070.73174507509 -0.229596423718 -1070.30171099442 0.430034080671 -1070.72787811984 -0.426167125422 -1070.78349430943 -0.055616189591 -1070.78367905655 -0.000184747119 -1070.78374038113 -0.000061324587 -1070.78374409469 -0.000003713553 -1070.78374554071 -0.000001446018 -1070.78374561221 -0.000000071508 -1070.78374561529 -0.000000003075 -1070.78374561649 -0.000000001203 -1070.78374561655 -0.000000000060 -1070.78374561658 -0.000000000029 -1070.78374562 15 1.058233248894e+03 -6.885227582835e+03 2.555946763635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1319278561. IVT= 328401 IEndB= 328401 NGot= 2818572288 MDV= 1515677568 LenX= 1515677568 LenY= 1515575366 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= 51040 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.36219664e-01 -7.54211181e-01 3.35090542e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013346550 0.026364631 -0.000850199 0.006836225 0.005061155 -0.036648627 -0.001261789 -0.005243082 0.003714136 -0.026212790 0.025329879 0.003531951 -0.001389552 -0.005397306 0.001830701 -0.006814491 -0.002198975 -0.003747243 0.012147360 -0.003338492 0.012311056 0.022901199 0.046544381 -0.001201158 0.003557759 0.000414040 0.006316799 0.005268825 0.001090974 -0.009911620 0.004639621 -0.000758653 0.007131814 -0.001044396 -0.038418565 -0.000857076 -0.001754742 0.002596682 -0.017647892 -0.010311420 -0.000828546 0.019807671 0.027630406 0.006143093 -0.003082457 -0.002737709 -0.016923234 0.022899382 -0.008055559 -0.015721349 -0.022683679 0.004092262 -0.006974764 0.015257681 0.000613148 -0.011143597 0.000691359 -0.000950131 -0.006984534 0.012403200 -0.003831098 -0.006309564 -0.012010483 -0.008451016 -0.000775091 0.019425132 -0.012560447 0.000291787 -0.016921640 -0.005503180 -0.012242043 0.000116667 -0.004300960 -0.001061274 0.011452729 -0.007042532 -0.000482098 -0.010230522 -0.013173016 -0.001514235 0.001451630 -0.001089621 -0.005124371 -0.002292956 0.005153485 0.012806915 -0.005004198 0.004520603 0.001713863 0.009435039 -0.003659523 -0.003942314 0.003661713 -0.004447756 -0.000247255 -0.003073588 -0.004077444 -0.000165489 0.003958181 0.005153989 0.000632986 -0.003732944 0.005932510 0.000305706 0.002395188 0.002492216 0.004921923 0.003348632 0.001576780 0.005096758 -0.003597198 -0.005807339 0.002083024 0.001100720 0.003117252 0.013972803 -0.003718325 0.005306560 -0.003284002 0.000846541 0.002951774 -0.001327255 0.005058255 0.008637046 0.010283325 -0.006591865 -0.002560745 -0.002728268 -0.005108999 -0.000963675 -0.003516469 0.005827048 -0.002312646 -0.003201128 -0.005643273 0.005714834 0.000976875 0.002724251 0.004956063 0.001160382 -0.003901966 -0.002782209 -0.006136440 0.000157702 -0.002721074 -0.000728116 0.006156496 -0.004016289 -0.000386476 -0.005321874 -0.006713318 -0.000688199 0.000768109 0.046544381 0.010146391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1070.82655734104 -1070.82666132984 -0.000103988801 -1070.82666102014 0.000000309697 -1070.82666197597 -0.000000955833 -1070.82666197473 0.000000001244 -1070.82666199976 -0.000000025027 -1070.82666200053 -0.000000000775 -1070.82666200054 -0.000000000009 -1070.82666200058 -0.000000000041 -1070.82666200 9 1.056348629397e+03 -6.782059837060e+03 2.505470002367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1319278561. IVT= 328401 IEndB= 328401 NGot= 2818572288 MDV= 1515677568 LenX= 1515677568 LenY= 1515575366 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= 51040 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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-9.909120 -9.909081 -9.908517 -9.908359 -9.908075 -9.907684 -9.907377 -9.906954 -9.905922 -9.905698 -9.905450 -9.905118 -9.901222 -0.966860 -0.839946 -0.798593 -0.780619 -0.773610 -0.753121 -0.717368 -0.698993 -0.686006 -0.677286 -0.676122 -0.674798 -0.663769 -0.639889 -0.635928 -0.596106 -0.572312 -0.552951 -0.547394 -0.545564 -0.539219 -0.528163 -0.520915 -0.494128 -0.480173 -0.471219 -0.450890 -0.441065 -0.430498 -0.428360 -0.416872 -0.412840 -0.405948 -0.403869 -0.399054 -0.398197 -0.393209 -0.389217 -0.383604 -0.375637 -0.374354 -0.373441 -0.354937 -0.351597 -0.350253 -0.339468 -0.334853 -0.328811 -0.327497 -0.326625 -0.324773 -0.314956 -0.311123 -0.309234 -0.304591 -0.300238 -0.295008 -0.284742 -0.278653 -0.273509 -0.247008 -0.240427 -0.232494 -0.227870 -0.225199 -0.221984 -0.205359 -0.178371 -0.165423 -0.083585 -0.047684 -0.042966 -0.042466 -0.034597 -0.030902 -0.016194 0.016424 0.043148 0.045716 0.058319 0.058822 0.075670 0.091154 0.094274 0.098927 0.103326 0.104063 0.104872 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0.653634 0.657027 0.665334 0.677085 0.689576 0.692627 0.719972 0.732860 0.736777 0.742833 0.780154 0.789057 0.809488 0.837147 0.848598 0.855211 0.865437 0.888266 0.893480 0.904160 0.907757 0.914447 0.927039 0.927882 0.937584 0.939285 0.952405 0.966493 0.969249 0.979977 0.983181 0.993885 1.014078 1.029638 1.040246 1.050934 1.054990 1.062145 1.072466 1.092496 1.102088 1.114118 1.116585 1.118708 1.130772 1.137787 1.143409 1.155871 1.166567 1.188113 1.194423 1.203711 1.214777 1.224464 1.245664 1.265322 1.275301 1.303312 1.337796 1.377060 1.389394 1.411126 1.469996 1.491984 1.509178 1.512196 1.811373 7.919504 22.263762 22.390702 22.419282 22.495407 22.504478 22.546847 22.551361 22.559416 22.564220 22.579993 22.587368 22.590057 22.604341 22.640637 22.646855 22.661449 22.674879 22.686808 22.690395 22.729101 22.765638 22.774848 22.779643 22.790955 31.511217 41.569298 29.116018 22.050534 15.956790 15.956295 15.958232 15.954067 15.954487 15.957526 15.954189 15.957783 15.958035 15.953831 15.956007 15.953689 15.956231 15.955811 15.955927 15.954615 15.955759 15.954075 15.955624 15.954314 15.954243 15.954400 15.954264 15.954225 2.527885 1.756068 1.404108 1.488539 1.510583 1.219325 1.246364 1.508741 1.526774 1.605106 1.614302 1.610823 1.657249 1.418944 1.661273 1.585269 1.549419 1.466603 1.467121 1.459022 1.529522 1.572601 1.427533 1.220649 1.397042 1.011127 1.280971 1.028670 1.294869 1.329131 1.351034 1.324250 1.353633 1.280253 1.321123 1.141181 1.270817 1.285000 1.277748 1.186811 1.187514 1.195185 1.224119 1.292798 1.086465 1.191000 1.336693 1.232033 1.176438 1.175418 1.158064 1.351387 1.420097 1.267186 1.369480 1.355265 1.424545 1.148349 1.881345 1.400115 0.900709 1.124431 1.042200 1.071235 1.154727 1.128948 1.486426 1.450528 1.677158 1.412388 1.455531 1.391025 1.395482 1.456042 1.432030 1.502691 1.647155 1.272779 1.030791 0.434033 0.412357 1.142840 1.343631 1.447308 1.404501 1.233189 1.324369 1.331626 1.277184 1.686752 1.315981 1.149548 1.146147 1.129118 1.275874 1.218729 1.291372 1.191610 1.204374 1.233799 1.433713 1.284893 1.085094 1.290784 1.424079 1.398925 1.237613 1.430303 1.374638 1.341266 1.599815 1.106114 1.303628 1.114121 1.369115 1.383333 1.279789 1.021632 1.211234 1.317270 1.256764 1.591096 1.439356 1.351451 1.459070 1.294672 1.307450 1.356496 1.472911 1.532691 1.477132 1.416078 1.281700 1.415649 1.480315 1.527171 1.297868 1.499761 1.564812 1.331569 1.587642 1.566865 1.802211 1.473237 1.862133 1.530676 1.665054 1.573057 1.524707 1.740253 1.678905 1.662104 1.752857 2.208957 1.708731 1.679283 1.831111 1.645448 1.950814 1.974816 1.798771 1.676946 2.115243 1.967251 1.783693 1.768284 1.901377 1.961934 2.066705 1.697072 1.942188 1.858168 1.909496 2.051116 1.983440 1.705113 1.731184 1.787625 2.174392 1.932098 1.907397 2.141076 1.969426 2.114696 1.880848 2.236940 2.293160 2.553666 2.142125 1.748749 1.970822 2.146949 2.784806 2.666786 2.507592 2.812203 1.975772 2.834848 2.264393 2.097574 2.036652 1.984148 1.928725 2.194529 2.445100 2.605519 2.331826 2.357666 2.521353 2.241575 2.398821 2.328569 2.657111 2.420821 2.733485 2.678785 2.736502 2.856641 2.786920 2.917062 2.848184 2.903653 2.697816 2.881198 2.852047 2.881454 2.818083 2.938081 2.907083 2.837904 2.931642 2.641669 2.874281 3.068048 2.805882 3.074146 3.014433 2.587660 2.672474 2.874799 2.762866 2.704861 2.675250 2.822379 2.936238 2.724411 2.669762 2.778329 2.598288 2.704759 2.794222 2.821095 2.727974 2.604393 2.780646 2.703649 2.764358 2.781666 3.247476 2.782140 2.923178 3.512166 2.932012 3.029701 2.947180 5.368691 3.525136 57.406008 57.406383 57.405545 57.399911 57.406127 57.393489 57.405601 57.405405 57.408735 57.407373 57.397238 57.402574 57.399678 57.387428 57.399222 57.386727 57.396903 57.397448 57.401211 57.399879 57.387193 57.379095 57.385352 57.382836 80.072580 105.841452 1.056348629397D+03 PT20201.700S Fri Sep 1 06:45:52 2017 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.21262 0.79221 1.35402 0.97817 1.34284 0.47508 0.19351 0.52512 0.03064 0.01806 0.03051 1.13218 0.85950 0.93422 0.89053 1.00560 1.26215 1.21446 0.17536 0.42731 0.35390 1.15938 0.83092 0.83621 0.71831 0.96262 1.11509 0.94541 0.12418 0.26803 0.09113 1.17431 0.81378 0.74706 0.45198 0.91937 0.89941 0.79103 -0.02632 -0.15908 0.22611 1.17425 0.81379 0.75160 0.42878 0.91222 0.80641 0.92931 -0.14020 0.21489 -0.20361 1.17429 0.81412 0.73412 0.61582 0.85867 0.92756 0.87097 0.06295 0.21870 0.11793 1.17431 0.81410 0.74604 0.62155 0.85572 0.93640 0.83423 0.06907 0.17447 0.11381 1.17429 0.81374 0.75518 0.42316 0.80939 0.88393 0.94440 0.12593 -0.10240 -0.23305 1.17438 0.81397 0.77690 0.26607 0.78188 0.81967 0.97052 -0.04421 0.18475 -0.10587 1.17436 0.81396 0.75284 0.53299 0.92688 0.76794 0.93499 0.08111 0.23141 0.13166 1.17435 0.81391 0.75060 0.54903 0.92288 0.76686 0.93992 0.06126 0.22915 0.17018 1.17449 0.81374 0.73683 0.74954 0.91275 0.79671 0.83427 0.17575 -0.03300 0.37975 1.17430 0.81405 0.74853 0.53275 0.92586 0.78985 0.93588 0.06057 0.24329 0.16655 1.17426 0.81404 0.74728 0.52347 0.93610 0.80271 0.92613 0.05960 0.27417 0.12135 1.17429 0.81380 0.75619 0.37445 0.90336 0.79412 0.94138 -0.21410 0.18424 -0.22005 1.17432 0.81394 0.75228 0.53152 0.80137 0.90779 0.93881 0.21118 0.08074 0.18306 1.17432 0.81394 0.75227 0.53197 0.79899 0.90874 0.94020 0.19704 0.09089 0.19070 1.17424 0.81431 0.73481 0.68620 0.94861 0.88379 0.87085 0.22838 0.16829 0.14567 1.17425 0.81429 0.73677 0.67101 0.83635 0.93689 0.92526 0.12479 0.19967 0.21146 1.17438 0.81407 0.75552 0.51202 0.78506 0.90199 0.93841 0.19565 0.06378 0.10328 1.17438 0.81407 0.75564 0.51146 0.78679 0.90088 0.93754 0.21608 0.05135 0.09360 1.17434 0.81396 0.75382 0.53065 0.93331 0.76849 0.93680 0.06651 0.21996 0.16336 1.17434 0.81396 0.75385 0.53068 0.92750 0.76851 0.94263 0.02741 0.22060 0.20109 1.17437 0.81413 0.75508 0.52049 0.79394 0.91626 0.91747 0.22181 0.16390 -0.02880 1.17438 0.81410 0.75605 0.50818 0.92530 0.75881 0.94220 -0.00357 0.24120 0.11847 1.17438 0.81410 0.75604 0.50843 0.93015 0.75855 0.93751 0.04529 0.23938 0.07138 1.17438 0.81413 0.75589 0.51992 0.94388 0.76104 0.92064 0.14626 0.23818 -0.03085 0.51790 0.24336 0.51790 0.28766 0.52556 0.24493 0.51595 0.25614 0.51945 0.24568 0.51988 0.24847 0.51592 0.23011 0.52053 0.22568 0.52025 0.23946 0.52020 0.23849 0.51981 0.24279 0.51712 0.28320 0.51612 0.25878 0.51676 0.25311 0.51793 0.28829 0.51695 0.25223 0.52124 0.24656 0.52122 0.24642 0.51951 0.23632 0.51945 0.23587 0.52050 0.24689 0.52094 0.24647 0.52087 0.24648 0.52054 0.24658 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Br O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.047200 -0.255200 -0.051277 0.162344 0.312552 -0.395128 -0.339708 0.405427 0.361938 -0.348150 -0.378145 -0.540840 -0.391631 -0.379108 0.492304 -0.395011 -0.399062 -0.655128 -0.630744 -0.244155 -0.241789 -0.361200 -0.360568 -0.248656 -0.235119 -0.235209 -0.243471 0.238738 0.194437 0.229513 0.227911 0.234870 0.231649 0.253974 0.253786 0.240283 0.241310 0.237396 0.199675 0.225102 0.230130 0.193784 0.230814 0.232205 0.232359 0.244175 0.244681 0.232605 0.232596 0.232654 0.232885 0.00000 -9.92711 -9.92606 -9.92422 -9.92153 -9.91419 -9.91399 -9.91260 -9.91012 -9.90912 -9.90908 -9.90852 -9.90836 -9.90807 -9.90768 -9.90738 -9.90695 -9.90592 -9.90570 -9.90545 -9.90512 -9.90122 -0.96686 -0.83995 -0.79859 -0.78062 -0.77361 -0.75312 -0.71737 -0.69899 -0.68601 -0.67729 -0.67612 -0.67480 -0.66377 -0.63989 -0.63593 -0.59611 -0.57231 -0.55295 -0.54739 -0.54556 -0.53922 -0.52816 -0.52091 -0.49413 -0.48017 -0.47122 -0.45089 -0.44107 -0.43050 -0.42836 -0.41687 -0.41284 -0.40595 -0.40387 -0.39905 -0.39820 -0.39321 -0.38922 -0.38360 -0.37564 -0.37435 -0.37344 -0.35494 -0.35160 -0.35025 -0.33947 -0.33485 -0.32881 -0.32750 -0.32663 -0.32477 -0.31496 -0.31112 -0.30923 -0.30459 -0.30024 -0.29501 -0.28474 -0.27865 -0.27351 -0.24701 -0.24043 -0.23249 -0.22787 -0.22520 -0.22198 -0.20536 -0.17837 -0.16542 -0.08359 -0.04768 -0.04297 -0.04247 -0.03460 -0.03090 -0.01619 0.01642 0.04315 0.04572 0.05832 0.05882 0.07567 0.09115 0.09427 0.09893 0.10333 0.10406 0.10487 0.10807 0.11152 0.11301 0.12867 0.13086 0.13173 0.13349 0.13733 0.13805 0.14135 0.14238 0.14861 0.15523 0.15589 0.15935 0.16119 0.16550 0.17424 0.18152 0.18448 0.18760 0.19303 0.19749 0.20335 0.20523 0.21138 0.21273 0.21404 0.21634 0.22031 0.22463 0.23582 0.23988 0.24183 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.21449 0.77671 1.28213 1.03124 1.34015 0.46096 0.27703 0.54796 0.02179 0.01864 0.02943 1.13232 0.85936 0.94327 0.90922 0.98850 1.25729 1.18588 0.19752 0.42640 0.36676 1.15937 0.83100 0.83042 0.71937 0.95173 0.89306 1.16937 0.14013 0.03613 0.36545 1.17435 0.81382 0.74919 0.39440 0.90731 0.89364 0.79458 -0.07468 -0.22777 0.20712 1.17432 0.81386 0.74449 0.49057 0.88826 0.84114 0.88130 -0.11023 0.13731 -0.12988 1.17433 0.81415 0.73108 0.64668 0.83141 0.92036 0.88168 0.04510 0.17082 0.16694 1.17443 0.81409 0.74946 0.61506 0.82334 0.91732 0.83877 0.05035 0.17599 0.12575 1.17438 0.81380 0.74836 0.50399 0.86829 0.88907 0.83237 -0.03411 -0.09883 0.03924 1.17447 0.81401 0.77667 0.31525 0.76522 0.84607 0.91655 -0.04831 0.12074 -0.02429 1.17440 0.81397 0.75322 0.55542 0.92562 0.80325 0.87813 0.06740 0.20482 0.18196 1.17440 0.81389 0.75109 0.57473 0.91674 0.80133 0.88584 0.06720 0.22111 0.17965 1.17456 0.81374 0.73310 0.81183 0.86353 0.79097 0.84437 0.13697 0.05003 0.33458 1.17433 0.81409 0.74751 0.55436 0.92030 0.82805 0.88336 0.06328 0.22694 0.16954 1.17430 0.81410 0.74429 0.54283 0.92433 0.83323 0.88442 0.04708 0.23239 0.15899 1.17437 0.81388 0.75316 0.43251 0.87786 0.86270 0.85781 -0.19246 0.03265 -0.05929 1.17439 0.81396 0.75234 0.56198 0.88003 0.90430 0.82471 0.20721 0.03956 0.24055 1.17439 0.81394 0.75274 0.56243 0.84934 0.93236 0.82645 0.13740 0.13691 0.20260 1.17430 0.81435 0.73447 0.68841 0.94069 0.80242 0.93057 0.21581 0.09234 0.22033 1.17431 0.81435 0.73497 0.68323 0.83225 0.90471 0.93418 0.12875 0.19327 0.21471 1.17441 0.81413 0.75449 0.52591 0.85826 0.92310 0.82390 0.07385 0.12086 0.16018 1.17441 0.81413 0.75451 0.52765 0.86954 0.90636 0.83040 0.19238 -0.03096 0.19076 1.17441 0.81395 0.75456 0.56326 0.91930 0.84109 0.84297 0.10080 0.21131 0.16410 1.17439 0.81400 0.75354 0.55436 0.91060 0.84424 0.85366 0.03837 0.19092 0.23065 1.17442 0.81415 0.75500 0.54272 0.85848 0.92483 0.81657 0.11620 0.11469 0.13001 1.17441 0.81413 0.75520 0.52342 0.90628 0.83979 0.86012 0.01368 0.15566 0.18454 1.17441 0.81414 0.75480 0.52763 0.91374 0.84371 0.84817 0.06022 0.18147 0.11352 1.17443 0.81415 0.75579 0.54159 0.92782 0.82859 0.84224 0.14486 0.11417 0.09721 0.51439 0.26123 0.50999 0.28579 0.51592 0.27490 0.51317 0.26349 0.51517 0.23329 0.51582 0.22244 0.51193 0.23864 0.51614 0.23356 0.51505 0.22948 0.51561 0.22897 0.51531 0.26393 0.50833 0.29817 0.51301 0.26008 0.51300 0.26448 0.50927 0.29966 0.51383 0.25715 0.51602 0.25750 0.51601 0.25642 0.51554 0.22947 0.51403 0.23169 0.51582 0.25571 0.51569 0.25565 0.51589 0.25593 0.51573 0.25499 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Br O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.000532 -0.266520 -0.096040 0.368054 0.268867 -0.382552 -0.284577 0.263434 0.343623 -0.358190 -0.385968 -0.553675 -0.381762 -0.355969 0.446819 -0.399030 -0.388544 -0.613688 -0.614740 -0.229102 -0.229169 -0.385742 -0.364733 -0.247078 -0.227229 -0.231814 -0.240866 0.224383 0.204224 0.209181 0.223338 0.251535 0.261741 0.249434 0.250302 0.255474 0.255421 0.220753 0.193496 0.226916 0.222527 0.191069 0.229015 0.226485 0.227568 0.254999 0.254285 0.228466 0.228657 0.228176 0.229280 0.00000 3.52194486e-01 -5.41030789e-01 2.77590961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8952 -1.3752 0.7056 1.7861 -128.4868 -164.7063 -166.9420 5.2533 3.9385 -1.5807 24.8916 -11.3279 -13.5636 5.2533 3.9385 -1.5807 73.8276 -63.8431 -1.9295 -22.9824 27.0895 9.3117 -34.7132 -15.8166 -5.3989 9.4646 -16733.6576 -3292.1388 -977.6330 -19.4125 -226.4865 179.1623 -296.5605 -337.1802 -245.0143 -3612.4406 -3421.7492 -754.2369 -88.4768 4.4286 34.2390 0 -1070.826662 4.244E-9 4.563E-6 18.5062695,-8.4220364,-10.0842331,3.9056916,2.9281989,-1.1751823 C01 [X(C24H24Br1N1O1)] 0.3521945 -0.5410308 0.277591 @ -0.000001171 -0.000000736 0.000000323 0.000011228 0.000002027 -0.000002035 0.000001077 0.000003397 -0.000010753 -0.000010509 0.000002159 0.000008918 0.000000992 -0.000007983 -0.000013952 -0.000001849 0.000001102 0.000000016 -0.000004942 -0.000003568 0.000000216 0.000011252 0.000002839 0.000004901 -0.000015554 -0.000003710 -0.000008224 -0.000005961 0.000003058 0.000006508 0.000016261 0.000004619 0.000004815 0.000001190 0.000000263 -0.000000618 0.000008362 0.000001785 0.000004360 -0.000011199 0.000003124 0.000006135 0.000008555 -0.000001948 0.000003305 -0.000001947 -0.000001682 0.000000084 -0.000012682 -0.000012176 -0.000005225 0.000003712 -0.000006339 0.000000730 -0.000005432 0.000006475 0.000002994 -0.000004442 0.000001346 -0.000002808 0.000004704 0.000013397 0.000001138 -0.000008514 0.000000632 0.000001505 -0.000003605 0.000003498 0.000000810 0.000003297 -0.000004588 0.000006180 0.000006977 -0.000000326 0.000001506 -0.000001184 -0.000002692 0.000003204 0.000000222 0.000004602 -0.000001776 0.000001442 0.000002121 -0.000000935 -0.000000569 -0.000003556 -0.000001657 0.000000259 -0.000003209 -0.000001723 0.000001039 -0.000001033 -0.000002595 -0.000000365 0.000000598 -0.000000285 -0.000001930 -0.000001084 -0.000001223 -0.000000942 0.000000232 -0.000000226 0.000002903 -0.000000402 -0.000002526 0.000000089 0.000001038 -0.000000082 0.000000317 0.000001872 0.000002680 0.000002358 -0.000001794 -0.000002392 -0.000001421 0.000000689 -0.000000435 -0.000000317 0.000000341 -0.000001855 0.000000753 -0.000001250 -0.000003580 0.000002800 -0.000004820 -0.000001985 0.000000583 -0.000000501 -0.000004689 -0.000000354 0.000000544 0.000001179 -0.000000960 -0.000001149 0.000002088 0.000002961 0.000000383 -0.000000166 0.000000099 -0.000000034 0.000001481 -0.000000503 0.000001267 0.000000915 -0.000000068 0.000001053 0.000001454 0.000001581 0.000000802 0.000001003 0.000001405 -0.000000684 0.000003296 398.16689999999966 AuxInfo=1/0/N:18,19,24,27,20,21,25,26,16,17,22,23,10,11,13,14,6,7,8,5,15,9,4,12,1,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51BrONC3C3CCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s6;s4;s2;s5;s5;s1s4;s9s10;s9s11;s12;s8;s8;s3;s3;s16;s17;s15;s15;s20s21;s22;s23;s25s26;s6;s6;s7;s7;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000154094 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H24BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 398.16689999999966 0 1 AuxInfo=1/0/N:18,19,24,27,20,21,25,26,16,17,22,23,10,11,13,14,6,7,8,5,15,9,4,12,1,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51BrONC3C3CCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s6;s4;s2;s5;s5;s1s4;s9s10;s9s11;s12;s8;s8;s3;s3;s16;s17;s15;s15;s20s21;s22;s23;s25s26;s6;s6;s7;s7;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-564.inp" -scrdir="/scratch/" chk=000154094-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 000154094 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000041 0.068676 0.022677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.571655e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2149.4145154580 319 739 319 95 95 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 51 51 51 1.00e+00 60 F C24H24BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.16689999999966 AuxInfo=1/0/N:18,19,24,27,20,21,25,26,16,17,22,23,10,11,13,14,6,7,8,5,15,9,4,12,1,3,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:51BrONC3C3CCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s2s6;s4;s2;s5;s5;s1s4;s9s10;s9s11;s12;s8;s8;s3;s3;s16;s17;s15;s15;s20s21;s22;s23;s25s26;s6;s6;s7;s7;s10;s11;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2798369 0.0668236 0.0570591 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= 21945 NPrTT= 110839 LenC2= 16656 LenP2D= 50767. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 6.32D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 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= 299 299 299 299 299 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1070.45496182635 -1070.57278773236 -0.117825906015 -1070.78334185549 -0.210554123132 -1070.77870249232 0.004639363175 -1070.82225416909 -0.043551676774 -1070.82646005524 -0.004205886151 -1070.82659886544 -0.000138810194 -1070.82662247669 -0.000023611257 -1070.82662554746 -0.000003070769 -1070.82662567165 -0.000000124191 -1070.82662571688 -0.000000045228 -1070.82662572247 -0.000000005587 -1070.82662572306 -0.000000000594 -1070.82662572300 0.000000000060 -1070.82662572306 -0.000000000056 -1070.82662572 15 1.056348878923e+03 -6.782060170822e+03 2.505470150718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1319279089. IVT= 328929 IEndB= 328929 NGot= 2818572288 MDV= 1515677040 LenX= 1515677040 LenY= 1515574838 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= 51040 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571455 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1318965391. 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= 51040 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 9.17D+02 1.60D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.95D+02 2.13D+00. 153 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 8.58D-01 6.62D-02. 153 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 5.07D-04 1.42D-03. 103 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.12D-07 2.72D-05. 13 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.02D-11 1.50D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.28D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 731 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.982 -7.453 298.390 2.616 7.822 198.761 714.907 -30.210 568.954 -7.221 25.136 398.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5243.700S Fri Sep 1 06:57:00 2017 -18.79055 -13.99543 -9.96428 -9.95678 -9.95076 -9.92711 -9.92606 -9.92422 -9.92154 -9.91419 -9.91398 -9.91259 -9.91012 -9.90912 -9.90908 -9.90851 -9.90836 -9.90807 -9.90769 -9.90737 -9.90696 -9.90592 -9.90570 -9.90544 -9.90511 -9.90122 -0.96686 -0.83995 -0.79859 -0.78062 -0.77360 -0.75312 -0.71737 -0.69899 -0.68600 -0.67728 -0.67612 -0.67480 -0.66377 -0.63989 -0.63593 -0.59611 -0.57231 -0.55295 -0.54739 -0.54557 -0.53922 -0.52816 -0.52091 -0.49412 -0.48017 -0.47121 -0.45089 -0.44106 -0.43050 -0.42836 -0.41687 -0.41284 -0.40595 -0.40387 -0.39905 -0.39820 -0.39321 -0.38922 -0.38360 -0.37563 -0.37436 -0.37345 -0.35494 -0.35160 -0.35025 -0.33947 -0.33485 -0.32881 -0.32750 -0.32662 -0.32478 -0.31495 -0.31112 -0.30923 -0.30459 -0.30024 -0.29501 -0.28474 -0.27865 -0.27351 -0.24700 -0.24043 -0.23249 -0.22787 -0.22519 -0.22198 -0.20536 -0.17837 -0.16542 -0.08358 -0.04768 -0.04297 -0.04247 -0.03460 -0.03091 -0.01619 0.01643 0.04320 0.04577 0.05838 0.05883 0.07567 0.09115 0.09428 0.09894 0.10332 0.10407 0.10488 0.10808 0.11152 0.11301 0.12867 0.13087 0.13174 0.13350 0.13733 0.13805 0.14135 0.14239 0.14861 0.15523 0.15590 0.15935 0.16120 0.16550 0.17426 0.18151 0.18448 0.18761 0.19303 0.19749 0.20336 0.20524 0.21140 0.21273 0.21404 0.21634 0.22033 0.22464 0.23582 0.23987 0.24183 0.25219 0.25766 0.26065 0.26450 0.27018 0.27532 0.27576 0.27940 0.28519 0.29384 0.30343 0.30841 0.31201 0.31492 0.31996 0.32664 0.32821 0.33316 0.33675 0.33807 0.34493 0.34809 0.35224 0.35485 0.35690 0.35953 0.36057 0.36500 0.36868 0.37037 0.37497 0.37867 0.38222 0.38838 0.39071 0.39179 0.39697 0.40219 0.40774 0.40877 0.41068 0.41372 0.41742 0.42014 0.42652 0.43279 0.43434 0.43858 0.44591 0.44695 0.45145 0.45534 0.45889 0.46182 0.47082 0.48297 0.48555 0.49898 0.50104 0.50240 0.50916 0.53116 0.53644 0.54017 0.56029 0.57032 0.58075 0.59059 0.59760 0.60776 0.61865 0.62204 0.62318 0.63005 0.63679 0.63998 0.64290 0.65364 0.65705 0.66538 0.67708 0.68958 0.69261 0.71996 0.73286 0.73679 0.74284 0.78015 0.78904 0.80948 0.83715 0.84858 0.85520 0.86543 0.88825 0.89347 0.90416 0.90775 0.91445 0.92704 0.92787 0.93758 0.93929 0.95239 0.96648 0.96924 0.97999 0.98317 0.99388 1.01407 1.02964 1.04026 1.05093 1.05501 1.06214 1.07247 1.09249 1.10207 1.11411 1.11659 1.11870 1.13080 1.13777 1.14341 1.15589 1.16658 1.18813 1.19442 1.20371 1.21478 1.22446 1.24567 1.26533 1.27532 1.30331 1.33779 1.37707 1.38939 1.41114 1.46997 1.49197 1.50918 1.51219 1.81138 7.91956 22.26376 22.39070 22.41928 22.49541 22.50448 22.54685 22.55136 22.55941 22.56422 22.58000 22.58737 22.59006 22.60434 22.64064 22.64686 22.66145 22.67488 22.68681 22.69040 22.72911 22.76564 22.77485 22.77964 22.79096 31.51121 41.56930 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Br O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.000536 -0.266534 -0.096075 0.367745 0.269011 -0.382592 -0.284492 0.263523 0.343565 -0.358188 -0.385906 -0.553584 -0.381755 -0.356005 0.446864 -0.399200 -0.388401 -0.613725 -0.614717 -0.229015 -0.229215 -0.385760 -0.364641 -0.247083 -0.227244 -0.231786 -0.240907 0.224400 0.204236 0.209161 0.223322 0.251556 0.261658 0.249422 0.250333 0.255524 0.255359 0.220771 0.193513 0.226921 0.222528 0.191060 0.229014 0.226446 0.227599 0.254985 0.254275 0.228461 0.228658 0.228156 0.229296 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 Br O N C C C C C C C C C C C C C C C C C C C C C C C C -0.000536 -0.266534 -0.096075 0.367745 0.269011 0.046044 0.147991 0.263523 0.343565 -0.106632 -0.124248 -0.553584 -0.132333 -0.105672 0.446864 -0.143677 -0.133042 0.027481 0.027885 -0.002569 -0.001617 -0.130775 -0.110366 -0.018622 0.001413 -0.003629 -0.011611 0.00000 -3.73491562e-01 4.92137474e-01 3.35039943e-01 4.43981633e+02 -7.45312407e+00 2.98389545e+02 2.61566497e+00 7.82228467e+00 1.98761149e+02 -8.0459 -2.9336 -0.0009 -0.0006 0.0003 3.3803 15.4929 21.4782 28.8337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4336 21.4295 28.8106 41.3042 47.6821 51.7751 52.7063 63.5425 67.9513 80.2414 99.9915 104.9723 135.4009 159.3884 173.8489 178.2530 200.0901 210.2421 221.2719 233.7053 248.0158 261.6628 281.2161 305.6259 339.4590 356.5043 391.7075 402.1863 405.4874 414.6635 422.2305 434.9054 482.9972 502.6015 509.2009 534.9057 561.8740 606.1877 612.1967 617.5038 625.7301 629.9336 669.4237 695.8141 701.7264 726.2898 739.0474 773.0721 779.0687 789.6196 808.1552 823.0427 831.6423 841.7028 844.1162 851.5088 853.9698 919.5600 927.9410 939.0540 955.6905 967.1678 975.2865 979.3328 980.0522 987.7502 989.2690 995.5792 995.9292 1004.2181 1026.6232 1028.7839 1034.0625 1036.0416 1062.3338 1082.0673 1084.7023 1090.8766 1095.5563 1117.7030 1138.5643 1147.0485 1165.3819 1172.1046 1172.7555 1181.0953 1190.5759 1192.2297 1229.1142 1235.8559 1249.7644 1268.8687 1277.3600 1294.0627 1305.5036 1314.4057 1318.5658 1331.3606 1358.0054 1370.3953 1374.7253 1390.0601 1420.1712 1422.7952 1431.2100 1432.2773 1443.4103 1462.3773 1468.5968 1470.7425 1472.8381 1476.7035 1477.6971 1483.6885 1486.2709 1498.7274 1569.3776 1571.1380 1578.7259 1586.5617 1602.7719 1605.7373 1617.7881 2855.2591 2865.1912 2895.9200 2970.2562 3021.1083 3026.9594 3032.2026 3057.8206 3080.1761 3084.4924 3123.4618 3125.9833 3131.6649 3135.0138 3138.6830 3142.6766 3144.2949 3147.5523 3153.1006 3156.6062 3164.4175 3165.5749 3167.8358 3168.4892 5.4911 6.2719 4.0637 3.0095 4.5620 4.3519 4.0243 4.5383 3.8298 5.1909 3.2173 5.0525 2.4967 7.4200 4.7958 4.6170 3.4325 3.3037 1.0980 2.1670 3.0814 3.7760 4.5806 4.2065 4.1003 3.5189 3.0175 2.8402 2.8750 3.0180 3.3069 2.8678 3.8532 3.7947 3.7555 3.4016 6.7595 5.2579 6.0776 6.2310 6.5768 6.9401 5.5691 1.9395 1.7311 3.1503 3.4636 2.0138 4.3131 2.9608 1.2812 2.0775 1.6611 2.0308 3.4297 1.2586 1.2602 1.9620 1.4157 2.1540 1.6337 1.3578 7.7075 1.4408 1.3885 5.6821 5.7076 1.3170 1.3258 2.6555 2.2762 2.0868 2.2376 1.5286 1.6170 1.6155 1.6103 1.5887 1.9126 1.3586 1.4354 3.2336 1.4106 1.0535 1.0529 1.2864 1.1128 1.1273 2.6852 4.3399 1.8139 2.5036 3.5780 1.2176 1.3459 1.3715 1.4047 1.3827 4.5589 6.4835 6.1859 1.4458 3.9124 1.1429 2.3108 2.3038 1.1612 1.0487 1.0734 1.3525 1.5833 1.0572 2.2278 1.1269 1.0567 2.2990 7.4482 7.0594 5.8861 7.5781 5.9892 6.1621 6.4076 1.0566 1.0575 1.0690 1.0561 1.0730 1.0746 1.0980 1.0981 1.1008 1.1006 1.0845 1.0846 1.0878 1.0879 1.0887 1.0879 1.0926 1.0926 1.0962 1.0963 1.0954 1.1013 1.1012 1.0966 0.0008 0.0017 0.0020 0.0030 0.0061 0.0069 0.0066 0.0108 0.0104 0.0197 0.0190 0.0328 0.0270 0.1111 0.0854 0.0864 0.0810 0.0860 0.0317 0.0697 0.1117 0.1523 0.2134 0.2315 0.2784 0.2635 0.2728 0.2707 0.2785 0.3057 0.3474 0.3196 0.5296 0.5648 0.5737 0.5734 1.2573 1.1384 1.3420 1.3999 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