Gaussian 09 GINC-KIMIK2071 CBGUSER 000265907 EM64L-G09RevD.01 27-Feb-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 439.15536099999963 0 1 AuxInfo=1/0/N:22,23,24,15,18,16,19,17,20,8,11,9,12,10,13,25,26,27,28,7,21,29,4,5,6,14,1,3,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.4/rA:49BrP4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s2;s4;s5;s6;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16s19;s17s20;s21;s21;s25;s26;s1s27s28;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11671.inp" -scrdir="/scratch/" chk=000265907.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265907 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 79 31 16 12 12 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 78.9183361 30.9737634 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 28 29 4 5 6 7 14 8 11 9 12 10 13 14 30 15 31 16 32 17 33 18 34 19 35 20 36 21 22 37 23 38 24 39 22 40 23 41 24 42 25 26 43 44 45 27 46 28 47 29 48 29 49 1.9184 1.8479 1.8493 1.8455 1.7316 1.2279 1.3948 1.3966 1.3942 1.3962 1.3963 1.3949 1.4008 1.0883 1.4001 1.0921 1.4018 1.0984 1.3996 1.0929 1.4 1.0967 1.3983 1.0924 1.4005 1.0949 1.5272 1.3988 1.089 1.3969 1.0896 1.3991 1.0889 1.3984 1.0895 1.4008 1.0888 1.3979 1.0905 1.3998 1.3983 1.0903 1.0903 1.0902 1.3986 1.0908 1.3999 1.09 1.3962 1.0894 1.3951 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 2 2 8 2 2 9 2 2 10 2 2 14 4 4 15 5 5 16 6 6 17 4 4 18 5 5 19 6 6 20 3 3 7 8 8 22 9 9 23 10 10 24 11 11 22 12 12 23 13 13 24 14 14 25 15 15 18 16 16 19 17 17 20 21 21 27 21 21 28 25 25 29 26 26 29 1 1 27 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 6 7 6 7 7 8 11 11 9 12 12 10 13 13 14 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 20 36 36 7 21 21 22 37 37 23 38 38 24 39 39 22 40 40 23 41 41 24 42 42 25 26 26 18 43 43 19 44 44 20 45 45 27 46 46 28 47 47 29 48 48 29 49 49 27 28 28 106.5876 105.4735 109.0838 107.0197 112.3903 115.7025 121.2237 117.6796 121.0954 117.0043 121.7176 121.2746 118.2479 120.7049 121.0248 127.5911 117.7052 114.6892 119.3004 122.125 118.5725 119.2256 121.6267 119.147 119.3356 122.047 118.6173 119.3242 121.8245 118.8491 119.2216 121.9433 118.8333 119.3856 122.0802 118.5217 124.9901 116.2329 118.7766 120.1109 119.9098 119.9789 120.0306 119.8135 120.1558 120.0885 119.9172 119.9934 120.0586 119.8653 120.0753 120.0614 120.0468 119.8915 120.0634 119.7526 120.1768 119.345 120.3418 120.269 120.1094 119.9381 119.9522 120.1861 119.9888 119.825 120.0987 119.946 119.9543 120.1563 119.763 120.0797 120.1474 120.0691 119.7795 118.7029 120.2104 121.0866 118.7119 120.1937 121.0928 118.9839 119.0389 121.9734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 5 5 6 6 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 2 2 30 30 4 4 31 31 5 5 32 32 6 6 33 33 4 4 34 34 5 5 35 35 6 6 36 36 3 3 7 7 8 8 37 37 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 26 26 14 14 25 25 21 21 46 46 21 21 47 47 25 25 48 48 26 26 49 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 14 30 14 30 14 30 15 31 15 31 18 34 18 34 16 32 16 32 19 35 19 35 17 33 17 33 20 36 20 36 3 21 3 21 22 37 22 37 23 38 23 38 24 39 24 39 22 40 22 40 23 41 23 41 24 42 24 42 25 26 25 26 18 43 18 43 19 44 19 44 20 45 20 45 15 43 15 43 16 44 16 44 17 45 17 45 27 46 27 46 28 47 28 47 29 48 29 48 29 49 29 49 1 28 1 28 1 27 1 27 -28.5819 151.8323 84.9561 -94.6297 -150.1575 30.2567 -103.2824 76.0496 144.2407 -36.4272 16.1686 -164.4993 38.3094 -143.3946 151.5456 -30.1584 -82.3372 95.9588 -163.9031 17.5657 78.1119 -100.4193 -45.229 136.2399 -179.2267 1.3032 0.345 -179.1252 179.2071 -1.3488 -0.3792 179.0649 179.234 -1.0654 -0.1012 179.5994 -179.2392 1.2487 0.0645 -179.4476 179.0109 -0.9094 0.7206 -179.1997 -178.8494 -0.1575 -0.6011 178.0908 -179.8772 -0.0877 -1.3084 178.4811 -0.1009 -179.8773 179.3882 -0.3883 0.0566 179.9643 -179.6515 0.2562 -0.3777 179.9719 179.5454 -0.105 0.1691 179.8374 -179.2917 0.3767 0.0168 -179.7926 179.5442 -0.2652 0.138 179.1615 -178.6005 0.423 -78.7201 98.8697 101.4722 -80.9381 -0.1035 -179.9037 179.6728 -0.1274 0.023 179.91 -179.8844 0.0026 -0.0746 -179.7045 179.5756 -0.0543 0.069 179.8691 -179.5987 0.2014 -0.0601 -179.9473 179.7496 -0.1376 0.1956 179.8254 -178.8238 0.8061 179.3273 -0.3068 1.7358 -177.8983 -179.3252 -0.0605 -1.7579 177.5068 -0.1302 179.9715 179.5027 -0.3956 0.1741 179.7112 -179.0927 0.4443 177.7881 -1.4905 -2.3146 178.4069 -177.8093 1.4688 2.658 -178.0639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 294 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 49 49 49 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= 23653 NPrTT= 119481 LenC2= 21030 LenP2D= 64811. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 7.23D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00277 0.00606 0.00782 0.01153 0.01366 0.01555 0.01618 0.01626 0.01874 0.02076 0.02088 0.02094 0.02094 0.02096 0.02097 0.02099 0.02099 0.02101 0.02103 0.02103 0.02104 0.02105 0.02108 0.02108 0.02109 0.02112 0.02117 0.02120 0.02120 0.02125 0.02126 0.02128 0.02133 0.02137 0.02144 0.02150 0.02169 0.02184 0.02289 0.02325 0.02428 0.03480 0.05277 0.06718 0.07307 0.09095 0.13274 0.14337 0.15846 0.15956 0.15991 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16012 0.16018 0.16024 0.16034 0.16079 0.16183 0.17572 0.18324 0.21571 0.21988 0.21997 0.22000 0.22007 0.22014 0.22020 0.22167 0.22551 0.22787 0.22962 0.23054 0.23487 0.23585 0.23872 0.24204 0.24525 0.24926 0.24965 0.25008 0.26416 0.27585 0.29870 0.32487 0.33873 0.34109 0.34245 0.34506 0.34594 0.34692 0.34729 0.34758 0.34776 0.34785 0.34810 0.34861 0.34873 0.34896 0.34923 0.34933 0.34944 0.34970 0.35098 0.35532 0.41615 0.41634 0.41675 0.41704 0.41984 0.42080 0.42181 0.42273 0.42521 0.45499 0.45575 0.45616 0.45661 0.45709 0.45770 0.45818 0.45913 0.46067 0.46094 0.46206 0.46228 0.46256 0.46294 0.46542 0.49258 0.58319 0.83293 RFO step: Lambda=-5.78372138D-08. 1 2 3 0.00183788 0.00000159 0.00000000 0.00000073 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.72505 3.54616 3.57176 3.55788 3.35775 2.43780 2.67436 2.67896 2.67232 2.67505 2.67663 2.67585 2.71433 2.06980 2.67043 2.06845 2.66947 2.07511 2.66872 2.06916 2.66989 2.07069 2.67231 2.07100 2.66932 2.06685 2.87021 2.67156 2.06991 2.67387 2.06994 2.67263 2.06987 2.67205 2.06968 2.67344 2.07022 2.67063 2.06976 2.67988 2.67747 2.07028 2.07050 2.07023 2.66644 2.06885 2.67518 2.06895 2.66805 2.06699 2.66101 2.06753 1.82850 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2.07023 2.66640 2.06884 2.67514 2.06895 2.66804 2.06700 2.66097 2.06754 1.82844 1.86072 1.84713 1.84652 2.03591 2.02806 2.11482 2.07373 2.09438 2.04081 2.14216 2.09957 2.06858 2.11967 2.09359 2.26230 1.97388 2.03070 2.09196 2.10277 2.08826 2.09250 2.07840 2.11228 2.09314 2.10268 2.08735 2.09204 2.09244 2.09866 2.08831 2.10312 2.09170 2.09193 2.10576 2.08534 2.12407 2.04606 2.11294 2.09892 2.08719 2.09706 2.09472 2.09115 2.09731 2.09778 2.08749 2.09791 2.09799 2.08668 2.09852 2.09720 2.08983 2.09615 2.09936 2.08368 2.10009 2.07626 2.13016 2.07212 2.09107 2.09590 2.09621 2.09404 2.09492 2.09422 2.09054 2.09629 2.09635 2.11336 2.07126 2.09851 2.11331 2.09283 2.07646 2.07226 2.10672 2.10414 2.07076 2.10528 2.10710 2.07998 2.07974 2.12339 -0.39401 2.77200 1.55839 -1.55879 -2.55539 0.61062 -1.68326 1.41992 2.63740 -0.54261 0.35196 -2.82805 0.56042 -2.63710 2.50028 -0.69724 -1.49299 1.59267 -2.68494 0.25369 1.57337 -1.77118 -0.62405 2.31459 -3.11878 0.04382 -0.00188 -3.12247 3.12239 -0.02985 0.00492 3.13587 3.10086 -0.04583 -0.00331 3.13318 -3.10511 0.04728 -0.00318 -3.13398 3.09099 -0.05737 0.00446 3.13929 -3.08297 0.03995 0.00191 3.12483 2.81824 -0.34032 -0.11493 3.00969 0.00010 -3.13494 3.12087 -0.01418 0.00644 -3.13984 -3.12996 0.00695 -0.00769 3.13679 3.14061 0.00190 -0.00620 3.13503 -3.13710 0.00412 0.00656 -3.13394 3.13743 -0.00307 -0.00508 3.12474 -3.12822 0.00160 -0.80182 2.23501 2.35601 -0.89034 -0.00136 -3.13798 3.13365 -0.00297 -0.00307 3.13451 -3.13996 -0.00238 0.00452 -3.13383 -3.13997 0.00486 0.00442 3.14104 -3.13681 -0.00018 -0.00346 -3.14104 3.13704 -0.00055 0.00188 3.14024 -3.12783 0.01053 3.08945 -0.04174 0.04909 -3.08210 -3.06063 0.04364 -0.02356 3.08071 -0.03331 3.11985 3.09772 -0.03231 -0.01683 3.11470 -3.12144 0.01009 -3.13798 -0.00875 -0.00794 3.12130 -3.12053 0.03342 0.03114 -3.09810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.007525 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.098837e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 28 29 4 5 6 7 14 8 11 9 12 10 13 14 30 15 31 16 32 17 33 18 34 19 35 20 36 21 22 37 23 38 24 39 22 40 23 41 24 42 25 26 43 44 45 27 46 28 47 29 48 29 49 1.9712 1.8765 1.8901 1.8827 1.7768 1.29 1.4152 1.4176 1.4141 1.4156 1.4164 1.416 1.4364 1.0953 1.4131 1.0946 1.4126 1.0981 1.4122 1.095 1.4128 1.0958 1.4141 1.0959 1.4125 1.0937 1.5188 1.4137 1.0953 1.4149 1.0954 1.4143 1.0953 1.414 1.0952 1.4147 1.0955 1.4132 1.0953 1.4181 1.4169 1.0955 1.0957 1.0955 1.411 1.0948 1.4156 1.0948 1.4119 1.0938 1.4081 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 2 2 8 2 2 9 2 2 10 2 2 14 4 4 15 5 5 16 6 6 17 4 4 18 5 5 19 6 6 20 3 3 7 8 8 22 9 9 23 10 10 24 11 11 22 12 12 23 13 13 24 14 14 25 15 15 18 16 16 19 17 17 20 21 21 27 21 21 28 25 25 29 26 26 29 1 1 27 2 2 2 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 5 6 7 6 7 7 8 11 11 9 12 12 10 13 13 14 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 20 36 36 7 21 21 22 37 37 23 38 38 24 39 39 22 40 40 23 41 41 24 42 42 25 26 26 18 43 43 19 44 44 20 45 45 27 46 46 28 47 47 29 48 48 29 49 49 27 28 28 104.7652 106.6018 105.8319 105.7899 116.6229 116.2381 121.1737 118.8148 119.9969 116.93 122.7334 120.3 118.5419 121.4276 119.9538 129.6014 113.0864 116.361 119.862 120.4771 119.6502 119.8895 119.0826 121.0272 119.9271 120.4777 119.594 119.8664 119.8902 120.2406 119.6494 120.4997 119.848 119.8591 120.6535 119.479 121.71 117.2224 121.0609 120.2593 119.5887 120.1509 120.0182 119.8155 120.1657 120.1955 119.6049 120.1994 120.2048 119.5598 120.2354 120.1601 119.7413 120.0985 120.2836 119.3859 120.3271 118.9686 122.0431 118.7239 119.8098 120.086 120.1036 119.9811 120.0297 119.9888 119.7792 120.108 120.1126 121.0865 118.678 120.2328 121.0831 119.9071 118.9761 118.7328 120.7043 120.5595 118.6458 120.6225 120.7291 119.1743 119.1614 121.6606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 5 5 6 6 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 2 2 30 30 4 4 31 31 5 5 32 32 6 6 33 33 4 4 34 34 5 5 35 35 6 6 36 36 3 3 7 7 8 8 37 37 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 26 26 14 14 25 25 21 21 46 46 21 21 47 47 25 25 48 48 26 26 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 14 30 14 30 14 30 15 31 15 31 18 34 18 34 16 32 16 32 19 35 19 35 17 33 17 33 20 36 20 36 3 21 3 21 22 37 22 37 23 38 23 38 24 39 24 39 22 40 22 40 23 41 23 41 24 42 24 42 25 26 25 26 18 43 18 43 19 44 19 44 20 45 20 45 15 43 15 43 16 44 16 44 17 45 17 45 27 46 27 46 28 47 28 47 29 48 29 48 29 49 29 49 1 28 1 28 1 27 1 -22.536 158.8535 89.3169 -89.2935 -146.3453 35.0442 -96.3816 81.4234 151.186 -31.009 20.2151 -161.9799 32.0021 -151.1852 143.1444 -40.0429 -85.6652 91.1475 -153.8497 14.4156 90.144 -101.5907 -35.7591 132.5063 -178.7009 2.4958 -0.1067 -178.9099 178.905 -1.7074 0.2777 179.6654 177.6641 -2.6303 -0.1973 179.5083 -177.9086 2.7101 -0.1753 -179.5565 177.114 -3.278 0.253 179.861 -176.6596 2.2789 0.1087 179.0473 161.4145 -19.5543 -6.5332 172.498 0.0073 -179.6165 178.8205 -0.8032 0.3719 -179.8978 -179.3279 0.4024 -0.4369 179.7232 179.9516 0.1117 -0.3503 179.6263 -179.7357 0.2408 0.3739 -179.562 179.7593 -0.1767 -0.2887 179.0426 -179.2397 0.0915 -45.9608 128.0546 134.966 -51.0185 -0.0788 -179.794 179.5427 -0.1725 -0.174 179.5936 -179.9033 -0.1357 0.2577 -179.5599 -179.9034 0.279 0.2509 179.9661 -179.7254 -0.0103 -0.2005 -179.9681 179.7352 -0.0325 0.1061 179.9237 -179.2188 0.5988 177.0231 -2.3806 2.807 -176.5967 -175.3762 2.4903 -1.3466 176.5198 -1.9024 178.7583 177.4921 -1.8471 -0.9652 178.4613 -178.8511 0.5754 -179.803 -0.5053 -0.4628 178.835 -178.7858 1.9163 1.7883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.15536099999963 AuxInfo=1/0/N:22,23,24,15,18,16,19,17,20,8,11,9,12,10,13,25,26,27,28,7,21,29,4,5,6,14,1,3,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.4/rA:49BrP4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s2;s4;s5;s6;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16s19;s17s20;s21;s21;s25;s26;s1s27s28;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.804170 0.000000 6.850112 3.955735 0.000000 8.521405 1.847851 5.216224 0.000000 6.720647 1.849322 4.867182 2.964064 0.000000 5.815951 1.845476 4.763677 2.939379 2.970466 0.000000 6.999151 1.731562 2.332896 2.916354 2.976211 3.029176 0.000000 9.177718 2.834073 6.490626 1.394761 3.233243 3.687318 4.162586 0.000000 7.146175 2.775819 4.653941 3.840520 1.394193 4.165372 3.187145 4.165827 0.000000 6.597912 2.791912 5.383385 3.200439 4.213411 1.396336 3.747756 3.966527 5.414825 0.000000 9.326867 2.786154 5.202416 1.396598 4.205187 3.739251 3.176710 2.430618 4.895975 3.592395 0.000000 6.721162 2.843325 6.147713 3.634621 1.396247 3.302790 4.260922 3.438672 2.431961 4.495582 5.008240 0.000000 4.620500 2.824927 5.274262 4.164821 3.240642 1.394851 3.899820 4.704163 4.375741 2.429623 5.097762 3.225671 0.000000 6.217314 2.814196 1.227872 4.264227 3.768443 3.586834 1.400769 5.493791 3.782066 4.341820 4.480645 4.998463 4.101088 0.000000 10.516839 4.132129 7.556771 2.411823 4.598674 4.896216 5.277074 1.400074 5.417699 4.889255 2.801356 4.736286 5.974311 6.652158 0.000000 7.551811 4.093811 5.825221 5.026864 2.411914 5.301614 4.572421 5.069325 1.401816 6.600862 6.153701 2.803638 5.271967 5.035486 6.239887 0.000000 6.376033 4.102841 6.374191 4.542353 5.331466 2.413248 5.010945 5.142727 6.574210 1.399649 4.894710 5.385156 2.801128 5.381846 5.967093 7.671416 0.000000 10.646780 4.099883 6.487573 2.413610 5.325549 4.935378 4.542726 2.802712 5.996280 4.591722 1.399969 5.971306 6.288023 5.846182 2.423800 7.146955 5.755075 0.000000 7.150173 4.136735 7.070167 4.869146 2.410604 4.653207 5.371441 4.490504 2.802812 5.869208 6.240443 1.398302 4.364475 5.997854 5.658281 2.425165 6.680284 7.123634 0.000000 4.302674 4.126197 6.281674 5.266070 4.604815 2.413292 5.125426 5.731324 5.751920 2.801853 6.084226 4.385937 1.400470 5.189482 6.883993 6.567236 2.423497 7.179483 5.411760 0.000000 4.690179 3.192419 2.344721 4.940918 3.823348 3.299243 2.520732 6.025811 4.014919 4.220722 5.421168 4.770077 3.285322 1.527186 7.308447 5.088672 4.975582 6.820107 5.699017 4.212487 0.000000 11.185843 4.631652 7.555155 2.784411 5.484949 5.416341 5.431057 2.425256 6.215845 5.154265 2.424187 5.858806 6.661281 6.800059 1.398808 7.183792 6.238960 1.398415 6.876026 7.530506 7.648418 0.000000 7.553200 4.629942 6.931305 5.451633 2.781644 5.498796 5.496699 5.204319 2.424147 6.790318 6.731550 2.424847 5.266096 6.012238 6.344155 1.396915 7.715615 7.644083 1.400804 6.420350 5.834295 7.476375 0.000000 5.306885 4.630241 6.772278 5.418603 5.490085 2.785198 5.586757 5.914958 6.715026 2.424886 5.999646 5.339044 2.424235 5.744436 6.879336 7.656274 1.399122 6.951822 6.483705 1.397902 4.972150 7.346415 7.554990 0.000000 4.173811 3.947153 3.125919 5.569348 4.839154 3.415075 3.453977 6.681277 5.272113 3.996203 5.924905 5.594239 3.271580 2.527262 7.910315 6.344643 4.401578 7.284598 6.611034 3.756104 1.399807 8.171127 6.940641 4.295091 0.000000 4.174872 3.634763 3.284357 5.472568 3.550032 3.828428 3.309482 6.338220 3.526268 5.008806 6.210810 4.324008 3.425766 2.538694 7.700811 4.290535 5.717378 7.596779 4.962999 4.400521 1.398286 8.249178 4.947917 5.461570 2.426498 0.000000 2.868017 4.880544 4.409618 6.550468 5.480158 3.997349 4.696212 7.516724 5.974992 4.595164 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2.451827 5.463967 6.470459 6.256072 1.414950 7.785585 7.702035 1.414724 6.626348 6.304786 7.461555 0.000000 6.409540 4.711316 6.753430 5.548920 5.578647 2.830214 5.684356 6.145063 6.870851 2.450245 6.057627 5.393493 2.450688 5.796771 7.114251 7.830191 1.414295 7.041498 6.572081 1.413236 5.247322 7.520039 7.701203 0.000000 4.249871 4.480217 2.948402 6.118980 5.412512 4.171925 3.727524 7.317717 5.796364 4.854321 6.396756 6.227183 3.938668 2.530698 8.547981 6.886507 5.276615 7.776694 7.248153 4.444074 1.418134 8.751450 7.542575 5.092895 0.000000 4.250749 3.549256 3.555326 5.400777 3.638970 3.820943 3.188612 6.318669 3.736208 5.051013 6.131610 4.451226 3.433042 2.568636 7.684225 4.611104 5.795242 7.531302 5.201222 4.456211 1.416856 8.215418 5.272889 5.547850 2.439236 0.000000 2.931282 5.431828 4.301625 7.170312 6.068863 4.844041 4.951759 8.258104 6.475222 5.576702 7.591608 6.655622 4.198132 3.839369 9.546172 7.385280 5.736566 8.977923 7.538356 4.404968 2.463421 9.868722 7.872954 5.201724 1.411017 2.828457 0.000000 2.928079 4.705173 4.739671 6.581353 4.560117 4.568409 4.565670 7.399479 4.711967 5.776033 7.384565 5.038032 3.752613 3.868147 8.794300 5.312360 6.248399 8.781740 5.596426 4.446865 2.466295 9.411399 5.724375 5.680262 2.829587 1.415646 2.462384 0.000000 1.971213 5.503097 5.019758 7.350148 5.685781 4.998896 5.268098 8.272854 5.997504 5.981252 8.005890 6.111737 4.092640 4.339038 9.636105 6.684197 6.190252 9.408836 6.780241 4.392201 2.822361 10.146629 7.047468 5.484738 2.428937 2.428622 1.411873 1.408145 0.000000 8.253736 2.425509 2.606035 2.853079 3.725200 3.924303 1.095289 4.108222 3.805741 4.465728 2.784416 5.055076 4.939970 2.158681 5.018119 5.173082 5.784318 4.009067 6.149980 6.154529 3.537248 4.981637 6.200208 6.515897 4.620621 4.192646 5.917342 5.593945 6.301276 0.000000 9.591181 3.015832 6.895310 2.184551 2.699053 3.865668 4.515197 1.094579 3.547582 4.356053 3.448331 2.688650 4.725632 5.842168 2.173807 4.219083 5.506539 3.923174 3.533658 5.806092 6.323542 3.439723 4.214846 6.143386 7.438047 6.149191 8.239637 7.107879 8.071393 4.635125 0.000000 7.696296 2.896831 4.519556 3.844706 2.171445 4.551507 2.842973 4.320477 1.098099 5.718499 4.753877 3.441954 4.979054 3.632728 5.506064 2.190989 6.977916 5.849835 3.926545 6.387303 4.090356 6.174746 3.450981 7.265508 5.507377 3.613820 6.341119 4.777829 6.016010 3.104482 4.110360 0.000000 8.409160 2.958765 5.381543 2.767394 4.540393 2.185957 3.833415 3.636915 5.718706 1.094955 2.777981 4.923333 3.447766 4.578241 4.339915 6.959631 2.172696 3.655169 6.324667 3.921411 5.010830 4.350237 7.218163 3.439031 5.420832 5.663393 6.322189 6.556989 6.820044 4.166676 4.196514 5.827858 0.000000 9.445654 2.951214 4.179201 2.181436 4.646402 3.794954 2.764865 3.445139 5.246276 3.581825 1.095764 5.627378 5.158031 3.790691 3.923332 6.598255 4.841788 2.180876 6.907035 6.096318 4.977221 3.444480 7.324579 5.969681 5.721978 5.791716 6.995238 7.067746 7.564387 2.295433 4.353615 4.883758 2.780791 0.000000 7.409591 3.063203 6.868956 3.736297 2.186241 2.885428 4.742638 3.505737 3.449467 3.844377 5.084954 1.095929 2.861118 5.600406 4.742519 3.928191 4.585903 6.002574 2.177948 3.806452 5.384443 5.863291 3.443251 4.574511 6.303762 4.852649 6.679679 5.343986 6.228096 5.426182 2.735140 4.347349 4.384779 5.607998 0.000000 4.818836 3.029767 5.352924 4.663710 2.963007 2.186441 3.988620 5.232123 3.960947 3.447811 5.679660 2.944078 1.093732 4.113570 6.592822 4.743915 3.921610 6.953183 3.931051 2.170733 3.274035 7.347413 4.731160 3.437086 3.865507 2.759141 3.984558 2.941525 3.547534 5.025389 4.868230 4.464573 4.358943 5.674804 2.757625 0.000000 11.978972 5.050100 8.515543 3.438004 5.135166 5.814837 6.258935 2.173780 5.774020 5.794267 3.922917 5.144155 6.879592 7.670544 1.095349 6.352843 6.838903 3.440688 5.793683 7.781331 8.423715 2.180367 6.363685 7.766445 9.475536 8.461628 10.409841 9.508544 10.403937 6.016551 2.495510 6.126988 5.239786 5.018652 5.045710 7.216189 0.000000 8.472240 5.001596 6.862838 5.790173 3.438417 6.366588 5.329325 5.734763 2.175781 7.640314 6.904211 3.927645 6.441167 5.978188 6.807033 1.095366 8.778705 7.813414 3.443963 7.761627 6.062019 7.774684 2.181640 8.835392 7.419415 5.109958 7.923874 5.797558 7.197283 5.613047 5.117233 2.523283 7.878942 7.239054 5.023556 5.670280 7.073014 0.000000 8.316504 5.018221 6.981339 5.174935 6.326703 3.439094 5.888124 5.799813 7.634789 2.173121 5.237522 6.332028 3.923306 6.223140 6.413565 8.755989 1.095327 5.914565 7.648579 3.440473 6.175481 6.467522 8.762838 2.181379 6.076961 6.806248 6.569077 7.281522 7.141267 6.420704 6.136917 7.887032 2.494078 5.145255 5.502538 5.016936 7.125825 9.751705 0.000000 11.873568 5.018082 6.520573 3.439787 6.380518 5.779368 5.146505 3.923969 6.948117 5.251423 2.173109 7.138159 7.194793 6.258031 3.441110 8.128421 6.331840 1.095228 8.295603 8.013561 7.474779 2.181405 8.739154 7.645024 8.208507 8.212616 9.466894 9.486700 10.025853 4.472922 5.018366 6.669611 4.207436 2.505028 7.036325 7.792658 4.349084 8.728814 6.309082 0.000000 8.190472 5.086239 8.578175 5.710758 3.438435 5.285744 6.529632 5.146252 3.924112 6.341569 7.127596 2.176456 4.965902 7.325943 6.206119 3.443678 7.008255 7.922749 1.095513 5.801567 6.981659 7.527996 2.180838 6.774486 8.007014 6.031622 8.174655 6.252515 7.353504 7.152454 4.095107 5.022015 6.864263 7.734983 2.503039 4.430035 6.164584 4.350389 7.928050 9.005788 0.000000 4.658661 5.056166 6.949819 6.388512 5.309333 3.436755 5.983111 6.910337 6.423557 3.921657 7.202539 4.955817 2.170993 5.881554 8.106719 7.123955 3.441413 8.358226 5.832512 1.095270 4.866582 8.763883 6.864695 2.181744 4.734649 4.672636 4.360992 4.321670 4.130607 7.000571 6.614130 6.937548 5.016593 7.129377 4.324579 2.488214 8.681582 8.073204 4.350178 9.093380 5.954613 0.000000 12.973689 5.801783 8.377112 3.925725 6.572292 6.571404 6.508002 3.443587 7.162048 6.164806 3.443165 6.959559 7.888045 7.843635 2.179831 8.037465 7.197732 2.180253 7.863831 8.717773 8.894228 1.095543 8.361000 8.417572 9.800584 9.307329 10.931759 10.506927 11.234029 5.963698 4.342926 7.172561 5.254091 4.349684 6.825408 8.412603 2.513095 8.668103 7.210473 2.514979 8.383108 9.750114 0.000000 8.693742 5.808581 8.581930 6.515207 3.920856 6.640440 6.757686 6.067610 3.441670 7.878717 7.859933 3.443873 6.430848 7.479621 7.104281 2.180426 8.786051 8.680369 2.179783 7.521960 7.259601 8.351968 1.095663 8.632268 8.477032 6.141994 8.717580 6.455713 7.787662 7.229858 5.112894 4.358610 8.283191 8.389984 4.346698 5.651266 7.092568 2.513698 9.763759 9.722606 2.511757 7.663773 9.197925 0.000000 6.684488 5.806570 7.651700 6.595430 6.631019 3.925728 6.735593 7.145293 7.922583 3.442741 7.046351 6.355535 3.443030 6.758341 8.046110 8.834362 2.180558 7.961235 7.461256 2.179654 6.126111 8.422043 8.631421 1.095519 5.788958 6.428402 5.720070 6.399844 6.027395 7.564261 7.133517 8.336655 4.342499 6.939146 5.488270 4.339950 8.654957 9.843730 2.514807 8.511489 7.561112 2.515920 9.267656 9.519093 0.000000 5.109311 4.866577 2.739543 6.295016 6.080845 4.540669 3.934017 7.589319 6.501892 4.940557 6.331551 6.961190 4.543450 2.704738 8.715850 7.687762 5.315039 7.649286 8.075967 4.941736 2.167893 8.745330 8.400947 5.315275 1.094786 3.425876 2.178336 3.923626 3.426662 4.661673 7.855665 6.117365 5.360888 5.520335 6.975433 4.678486 9.702459 8.215410 5.958808 7.942651 8.851556 5.344202 9.749888 9.374192 5.956071 0.000000 5.096901 3.248441 3.828558 5.014747 2.929363 3.966645 3.002551 5.799005 2.742098 5.290870 5.868906 3.855551 3.750129 2.789594 7.165445 3.569572 6.207923 7.221329 4.475677 4.961815 2.180145 7.787656 4.358136 6.073044 3.434482 1.094841 3.922869 2.168966 3.417810 3.903195 5.550222 2.625155 5.803741 5.669766 4.470590 2.981898 7.881966 4.026402 7.232162 7.971485 5.398646 5.242712 8.870240 5.225976 7.025350 4.332362 0.000000 3.030816 6.353817 5.009319 8.022711 7.089739 5.587634 5.864889 9.136657 7.552948 6.132259 8.351215 7.620572 4.918941 4.712506 10.387543 8.467729 6.082101 9.706513 8.522682 4.852112 3.455821 10.645795 8.915598 5.472633 2.182545 3.922250 1.093806 3.451021 2.181779 6.789218 9.157637 7.417171 6.883285 7.697114 7.555153 4.834663 11.267151 9.014124 6.803214 10.128466 9.104434 4.715172 11.687960 9.750568 5.807137 2.520953 5.016594 0.000000 3.030332 5.236822 5.658922 7.081559 4.689694 5.173854 5.282499 7.736310 4.711720 6.463096 8.021757 4.976465 4.251652 4.751036 9.147825 5.019564 6.931442 9.389632 5.260741 4.937924 3.457885 9.893933 5.283814 6.274801 3.923234 2.186091 3.452787 1.094092 2.180455 6.284738 7.301073 4.926491 7.272236 7.817120 5.372330 3.274117 9.767249 5.446081 7.997647 10.165900 5.834287 4.671185 10.984885 5.871909 6.966892 5.016849 2.503414 4.353123 0.000000 0.2087836 0.0807191 0.0751913 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= 327 327 327 328 328 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23653 NPrTT= 119481 LenC2= 20757 LenP2D= 63351. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 7.93D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 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= 322 323 323 323 324 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1430.43727016798 -1429.93569683383 0.501573334152 -1430.50287473609 -0.567177902262 -1428.68891044847 1.813964287620 -1430.94862259388 -2.259712145409 -1430.93451287949 0.014109714395 -1430.98406379985 -0.049550920366 -1430.99096501709 -0.006901217233 -1430.99165705596 -0.000692038878 -1430.99169357235 -0.000036516387 -1430.99169611266 -0.000002540309 -1430.99169675237 -0.000000639706 -1430.99169680505 -0.000000052681 -1430.99169681060 -0.000000005551 -1430.99169681219 -0.000000001597 -1430.99169681252 -0.000000000331 -1430.99169681268 -0.000000000160 -1430.99169681265 0.000000000034 -1430.99169681 18 1.416953797257e+03 -8.937416086671e+03 3.289669819606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 367479 IEndB= 367479 NGot= 402653184 MDV= 402417606 LenX= 402417606 LenY= 402302244 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. -2.63529410e+00 3.09705830e-01 -2.44603546e+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 49 35 15 8 6 6 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 0.013222720 -0.005590586 -0.013513853 -0.002571069 -0.001240582 -0.003183845 0.023587737 0.007745899 0.079489170 0.013091250 -0.008313065 0.005037949 0.002292819 0.012366971 -0.000300308 -0.007423844 -0.007129910 0.004952359 -0.015787779 0.009556714 0.012054465 -0.005886633 -0.006562781 -0.010285207 -0.000431146 -0.007786863 0.013204644 -0.003460003 0.012744295 0.001371200 0.002813528 0.011090567 0.010892411 -0.002747539 0.000325234 -0.011906232 0.005759595 -0.011183036 -0.007069562 0.004827475 -0.012075691 -0.063015575 -0.006086742 -0.002555101 -0.005874715 -0.000456719 -0.004210872 0.008803847 -0.000774195 0.009043052 0.000155491 -0.000872913 0.007162671 0.006114772 -0.001723858 -0.003724443 -0.008998970 0.004823209 -0.006080076 -0.005031282 -0.014637999 0.006999928 0.006928612 -0.010182696 0.006315699 -0.000436158 -0.002633120 -0.011042354 -0.004843100 0.006738167 0.004327210 -0.008766516 0.004066029 0.005605879 0.002912586 -0.002540949 -0.006216184 0.001811917 0.006298768 0.008255447 0.000167317 -0.000046092 -0.010774410 -0.000498566 0.000123821 -0.000165944 0.000149784 -0.006847651 0.001407117 0.000978336 0.002023798 -0.001703434 0.000639360 0.000461272 0.004254085 -0.002467354 -0.001885908 -0.001451592 0.001810906 0.001438383 -0.002775706 -0.001910812 0.001054735 0.002946876 -0.000146583 -0.002145864 0.001514598 0.001148800 -0.002930705 -0.001399171 -0.002708547 -0.000268457 -0.002674946 0.002851409 -0.000582701 0.004386990 -0.000512383 -0.000252960 0.002961780 0.002419049 -0.000652466 -0.000974091 -0.004408884 0.001946976 -0.002068627 -0.001331705 -0.003181563 0.001851873 -0.000068300 -0.000642936 -0.003607085 -0.000913567 0.002095954 0.001621038 -0.002755027 -0.000278008 0.002715905 0.000441618 -0.001646155 -0.002248474 0.000651900 0.002028224 0.001434946 -0.002229842 0.000884209 -0.003079749 -0.001811005 0.079489170 0.010312891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1431.01150307156 -1431.01161357849 -0.000110506932 -1431.01161238307 0.000001195416 -1431.01161411133 -0.000001728257 -1431.01161423652 -0.000000125186 -1431.01161430876 -0.000000072239 -1431.01161431311 -0.000000004352 -1431.01161431321 -0.000000000106 -1431.01161431338 -0.000000000163 -1431.01161431339 -0.000000000017 -1431.01161431 10 1.415401544207e+03 -8.773318259062e+03 3.208489057992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 367479 IEndB= 367479 NGot= 402653184 MDV= 402417606 LenX= 402417606 LenY= 402302244 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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-18.695064 -9.958232 -9.947803 -9.947189 -9.941779 -9.941752 -9.935478 -9.933729 -9.932809 -9.932445 -9.932128 -9.931513 -9.931160 -9.930900 -9.930839 -9.930157 -9.928570 -9.926168 -9.925221 -9.924716 -9.923002 -9.915699 -9.913898 -9.909894 -9.908483 -9.906381 -9.874890 -6.407878 -4.624104 -4.623416 -4.622643 -0.885854 -0.808981 -0.799944 -0.795494 -0.792317 -0.743259 -0.737380 -0.702185 -0.700775 -0.698730 -0.694820 -0.692968 -0.682210 -0.676166 -0.654799 -0.602708 -0.574050 -0.570784 -0.566036 -0.560457 -0.558523 -0.553196 -0.547025 -0.527658 -0.493518 -0.487144 -0.485214 -0.470564 -0.441504 -0.430960 -0.428685 -0.423351 -0.423023 -0.420253 -0.415117 -0.413888 -0.405069 -0.399921 -0.398368 -0.395609 -0.391973 -0.386273 -0.385363 -0.379958 -0.359261 -0.351035 -0.349053 -0.345602 -0.339878 -0.335280 -0.328287 -0.326938 -0.322785 -0.322280 -0.316353 -0.313146 -0.309690 -0.295809 -0.288564 -0.265129 -0.259001 -0.253935 -0.251931 -0.250231 -0.249359 -0.246266 -0.243480 -0.231073 -0.211267 -0.164073 -0.156523 -0.079816 -0.074101 -0.069152 -0.064153 -0.060378 -0.055585 -0.050236 -0.042745 -0.041666 0.000864 0.016599 0.028862 0.043352 0.046620 0.054682 0.061434 0.064681 0.067635 0.082141 0.085805 0.095476 0.098083 0.100756 0.106932 0.111139 0.113760 0.115731 0.119693 0.121126 0.124468 0.127306 0.135167 0.137050 0.141087 0.144309 0.146981 0.151106 0.157467 0.165404 0.171859 0.179248 0.181647 0.190929 0.200675 0.201353 0.205618 0.211345 0.218204 0.222268 0.227660 0.233069 0.237101 0.242444 0.245136 0.248660 0.249080 0.251283 0.254535 0.267012 0.271876 0.274740 0.280937 0.287799 0.289790 0.294313 0.299397 0.305197 0.313227 0.317038 0.324163 0.328464 0.330942 0.333406 0.336761 0.341289 0.344341 0.346689 0.347462 0.351553 0.354925 0.356474 0.362213 0.368113 0.370742 0.373146 0.377668 0.379302 0.385097 0.389532 0.392232 0.395214 0.398044 0.401218 0.401434 0.405194 0.408693 0.411111 0.416399 0.417096 0.423623 0.426879 0.431235 0.435864 0.438158 0.441916 0.448003 0.451625 0.456930 0.461662 0.470591 0.475620 0.477436 0.488049 0.489143 0.495512 0.499197 0.504095 0.509881 0.520138 0.524771 0.541029 0.545148 0.558171 0.561712 0.569067 0.571954 0.584920 0.594664 0.597499 0.605280 0.608127 0.611830 0.615776 0.617855 0.624595 0.632998 0.646577 0.654073 0.661296 0.665990 0.680389 0.686275 0.687704 0.703152 0.720077 0.721133 0.728928 0.746127 0.762334 0.764523 0.770169 0.790913 0.801764 0.822884 0.851084 0.854275 0.879720 0.882113 0.889199 0.893892 0.899636 0.908623 0.919445 0.923278 0.932723 0.938377 0.958011 0.964189 0.975662 0.978279 0.986483 0.996702 1.006744 1.015149 1.024356 1.029794 1.039366 1.054955 1.074814 1.099964 1.108418 1.122868 1.125065 1.129384 1.153185 1.174762 1.186420 1.196696 1.213145 1.252146 1.280547 1.284733 1.303662 1.323424 1.353637 1.358920 1.384432 1.405093 1.481255 1.490505 1.507093 1.521066 1.729062 4.871078 4.910498 4.915813 6.589977 7.462460 22.294795 22.299108 22.314467 22.322383 22.497204 22.526179 22.530494 22.533771 22.540052 22.544715 22.551195 22.572601 22.576715 22.623588 22.627192 22.636551 22.650927 22.657131 22.660107 22.673264 22.694439 22.702915 22.757113 22.758466 22.770464 22.788231 41.606717 167.031287 106.131378 29.117964 15.957435 15.957076 15.954740 15.954553 15.954119 15.954563 15.954546 15.955810 15.955927 15.954679 15.955815 15.954757 15.955787 15.955469 15.955714 15.954602 15.954144 15.955836 15.955833 15.955465 15.954794 15.954826 15.953913 15.953619 15.954484 15.954737 15.599658 14.664645 14.666191 14.664735 2.553165 1.487078 1.494403 1.489451 1.358187 1.049339 1.501610 1.597380 1.611509 1.626643 1.645885 1.632917 1.604268 1.575263 1.666778 1.676671 1.451621 1.471303 1.485434 1.516452 1.517086 1.477304 1.544192 1.474236 1.105706 1.016074 1.113105 1.192336 1.346168 1.397611 1.388914 1.363713 1.355947 1.345873 1.330056 1.323045 1.292626 1.219640 1.187875 1.266559 1.289398 1.322921 1.333496 1.194004 1.163643 1.040761 1.014510 1.194406 1.151408 1.238159 1.481964 1.364747 1.398205 1.381719 1.431989 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21362 0.78166 1.13440 1.30034 1.22628 0.35101 0.49157 0.44762 0.01984 0.02715 0.01923 0.74219 1.22735 0.95451 1.02492 0.96179 0.63801 1.83043 1.83054 1.83280 0.16478 0.16490 0.16355 0.58338 0.58247 0.61821 0.27261 0.38031 0.28314 1.13254 0.85918 0.97086 0.87894 1.27596 1.04355 1.04324 0.43584 0.37020 0.27126 1.17439 0.81398 0.73857 0.57073 0.86930 0.87256 0.85329 0.02340 0.08565 0.07035 1.17440 0.81394 0.73551 0.58466 0.79550 0.87708 0.92060 0.24596 0.03951 -0.14275 1.17439 0.81396 0.73603 0.57873 0.85329 0.90988 0.83185 0.09597 -0.07227 0.11604 1.17423 0.81421 0.72005 0.63766 0.89576 0.96297 0.81673 0.13424 0.39253 0.08204 1.17440 0.81400 0.75588 0.55178 0.89416 0.89270 0.82169 -0.04902 0.19683 0.20685 1.17440 0.81400 0.75484 0.55946 0.75292 0.90081 0.95226 0.21070 -0.03327 0.23080 1.17440 0.81401 0.75534 0.55751 0.85263 0.90362 0.85164 0.19795 0.04705 0.12854 1.17440 0.81402 0.75616 0.54525 0.93136 0.85549 0.81999 0.11400 0.07766 0.19900 1.17439 0.81401 0.75364 0.54936 0.76216 0.92359 0.92497 0.22084 0.06436 0.12833 1.17440 0.81396 0.75807 0.54165 0.82578 0.94568 0.83816 0.08958 0.21293 0.05435 1.17456 0.81391 0.78085 0.32803 0.90998 0.75224 0.83095 0.09815 0.17738 0.05638 1.17442 0.81412 0.75588 0.53425 0.91655 0.86406 0.82267 0.11888 0.06000 0.17466 1.17442 0.81412 0.75606 0.53736 0.75799 0.91718 0.92689 0.22236 0.08838 0.03418 1.17442 0.81413 0.75585 0.52943 0.83215 0.93050 0.84162 0.09839 0.15625 0.09655 1.17442 0.81412 0.75570 0.53713 0.89634 0.88256 0.82407 -0.01776 0.18703 0.18679 1.17442 0.81412 0.75535 0.53743 0.76111 0.90209 0.93964 0.22993 -0.01173 0.13532 1.17441 0.81411 0.75613 0.53646 0.84716 0.91135 0.84739 0.19281 0.00065 0.15841 1.17440 0.81385 0.75824 0.45826 0.89844 0.88858 0.80286 -0.05986 -0.17800 0.11365 1.17444 0.81414 0.75825 0.53831 0.92294 0.86554 0.80855 0.11704 0.09542 0.12534 1.17444 0.81414 0.75806 0.54101 0.75288 0.93091 0.91226 0.23158 0.13182 -0.02257 1.17443 0.81415 0.75777 0.54018 0.83622 0.90899 0.85283 0.15196 0.01832 0.17770 1.17441 0.81399 0.75670 0.55856 0.88043 0.91842 0.80413 0.05681 0.22152 0.17601 1.17439 0.81394 0.75289 0.56007 0.90792 0.90261 0.80146 0.19572 0.08203 0.19565 1.17439 0.81407 0.75420 0.53616 0.92074 0.87889 0.81538 0.15679 0.00649 0.13793 1.17438 0.81408 0.75297 0.52212 0.87654 0.91973 0.82100 -0.04111 0.18731 0.18734 1.17456 0.81399 0.74992 0.66773 0.81672 0.89725 0.80156 0.04950 0.05864 0.18113 0.50279 0.24230 0.51462 0.22428 0.50909 0.19505 0.51497 0.22575 0.51114 0.19823 0.51436 0.20729 0.51396 0.21275 0.51494 0.24948 0.51445 0.24529 0.51502 0.25021 0.51456 0.24552 0.51491 0.24701 0.51440 0.24409 0.51483 0.24807 0.51475 0.24794 0.51500 0.24851 0.51134 0.21969 0.51548 0.20786 0.51270 0.23938 0.51295 0.23495 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 Br P O C C 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 -0.012718 0.744127 -0.281574 -0.072228 -0.044404 -0.037849 -0.630429 -0.259274 -0.316908 -0.282690 -0.287343 -0.315640 -0.254555 0.077565 -0.235484 -0.228934 -0.229271 -0.240391 -0.237673 -0.238887 0.329568 -0.219975 -0.224533 -0.232558 -0.360969 -0.386663 -0.195039 -0.214359 -0.211010 0.254912 0.261101 0.295853 0.259277 0.290633 0.278347 0.273286 0.235586 0.240264 0.234769 0.239914 0.238081 0.241510 0.237100 0.237307 0.236492 0.268969 0.276663 0.247927 0.252106 0.00000 -2.75413655e+00 2.17236116e-02 -2.55524394e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0003 0.0552 -6.4948 9.5493 -183.5857 -161.6756 -200.7912 3.8705 -11.2506 -3.4827 -1.5682 20.3419 -18.7737 3.8705 -11.2506 -3.4827 -292.4530 27.5198 -107.0806 -110.2784 96.0810 -18.6147 -88.9322 -4.3747 -2.6274 -34.5319 -9918.0298 -4091.3942 -3099.8127 876.0860 308.6785 952.6866 -94.5176 36.4540 -202.5020 -2317.5986 -2195.5995 -1118.5648 41.4156 -0.5774 321.6816 0 -1431.0116143 4.785E-9 1.776E-5 -1.1658922,15.1236703,-13.9577781,2.8775875,-8.3645155,-2.5893299 C01 [X(C26H20Br1O1P1)] -2.7541365 0.0217236 -2.5552439 @ -0.000002129 0.000001345 -0.000007011 -0.000024755 -0.000007776 0.000080770 -0.000013848 -0.000003215 0.000020615 0.000000022 0.000018733 0.000031479 -0.000001293 -0.000011037 -0.000022376 0.000037285 -0.000037134 -0.000015898 -0.000014778 0.000052634 -0.000105576 0.000001917 0.000000874 -0.000004764 -0.000005562 -0.000019282 -0.000015200 0.000007235 0.000018688 -0.000001657 -0.000006301 -0.000008568 0.000003064 -0.000012673 -0.000010251 -0.000001429 -0.000002941 0.000026477 -0.000003417 0.000072592 -0.000021933 -0.000024948 0.000006661 0.000004667 0.000015903 0.000001612 0.000006691 -0.000015136 -0.000007040 -0.000004091 0.000016177 -0.000000321 -0.000016759 0.000000832 0.000002420 0.000006312 0.000006433 -0.000012658 0.000018253 0.000003138 -0.000058789 -0.000015219 0.000003440 0.000008534 -0.000004274 0.000010235 0.000000460 0.000009560 -0.000005288 -0.000004784 -0.000004976 0.000007883 0.000024141 -0.000010449 -0.000004218 0.000020519 0.000016771 -0.000008921 -0.000005330 -0.000001821 0.000000792 0.000000280 0.000004475 -0.000007440 -0.000018521 0.000005478 0.000002478 0.000012104 -0.000021146 0.000020575 -0.000000673 -0.000000576 0.000006529 0.000000253 -0.000001058 -0.000000707 -0.000005218 -0.000002569 0.000011107 0.000005887 -0.000005768 0.000003860 -0.000003040 0.000005966 0.000000319 -0.000005579 0.000003596 -0.000002864 0.000002636 0.000001675 0.000006674 0.000002813 -0.000000660 -0.000008780 -0.000002988 0.000003165 0.000008889 0.000004227 -0.000007117 0.000013011 -0.000003193 0.000009667 -0.000004798 -0.000001893 0.000008096 0.000000961 0.000003706 -0.000002677 0.000012682 -0.000000109 0.000004885 -0.000008586 -0.000003478 0.000006449 0.000006533 -0.000003378 -0.000008001 0.000002218 0.000006416 -0.000007248 -0.000007736 -0.000001825 -0.000002473 -0.000009197 0.000001378 0.000001622 -0.000010652 439.15536099999963 AuxInfo=1/0/N:22,23,24,15,18,16,19,17,20,8,11,9,12,10,13,25,26,27,28,7,21,29,4,5,6,14,1,3,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.4/rA:49BrP4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s2;s4;s5;s6;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16s19;s17s20;s21;s21;s25;s26;s1s27s28;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000265907 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C26H20BrOP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 439.15536099999963 0 1 AuxInfo=1/0/N:22,23,24,15,18,16,19,17,20,8,11,9,12,10,13,25,26,27,28,7,21,29,4,5,6,14,1,3,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.4/rA:49BrP4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s2;s4;s5;s6;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16s19;s17s20;s21;s21;s25;s26;s1s27s28;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21125.inp" -scrdir="/scratch/" chk=000265907-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 000265907 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 79 31 16 12 12 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 78.9183361 30.9737634 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000187 0.000059 0.079979 0.024722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.689675e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2718.4160201481 339 783 339 103 103 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.15536099999963 AuxInfo=1/0/N:22,23,24,15,18,16,19,17,20,8,11,9,12,10,13,25,26,27,28,7,21,29,4,5,6,14,1,3,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.4/rA:49BrP4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s2;s4;s5;s6;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16s19;s17s20;s21;s21;s25;s26;s1s27s28;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.265489 0.000000 6.947007 4.058370 0.000000 9.103618 1.876546 5.156197 0.000000 7.219926 1.890093 5.280514 2.983584 0.000000 6.543910 1.882747 4.817978 3.014147 3.008960 0.000000 7.206075 1.776847 2.382266 2.915120 3.120826 3.108037 0.000000 9.910232 2.876389 6.490593 1.415210 3.204932 3.817502 4.172081 0.000000 7.539447 2.827239 5.279282 3.800497 1.414129 4.258359 3.379590 4.013582 0.000000 7.463950 2.845930 5.372984 3.251195 4.233925 1.416414 3.870137 4.053349 5.496928 0.000000 9.839009 2.845268 5.021924 1.417645 4.285884 3.786695 3.202766 2.453286 4.954625 3.611033 0.000000 7.370917 2.910295 6.545001 3.726503 1.415573 3.322269 4.410588 3.527205 2.454290 4.468374 5.124530 0.000000 5.390769 2.886170 5.363351 4.297639 3.351685 1.416001 3.960083 4.932699 4.540026 2.452372 5.180018 3.339476 0.000000 6.310114 2.911027 1.290026 4.282442 4.076375 3.669843 1.436363 5.558583 4.225881 4.429342 4.450890 5.291319 4.170698 0.000000 11.287300 4.190858 7.499268 2.447711 4.590171 5.028299 5.293996 1.413131 5.275544 4.973410 2.827584 4.830869 6.206420 6.698489 0.000000 7.988504 4.160425 6.544357 4.995771 2.446673 5.405018 4.776881 4.908193 1.412620 6.676237 6.213796 2.832280 5.471032 5.522170 6.068585 0.000000 7.405225 4.171404 6.330516 4.625483 5.377195 2.448774 5.127470 5.289756 6.685881 1.412225 4.919555 5.379414 2.827989 5.448338 6.111861 7.781539 0.000000 11.225463 4.169820 6.274408 2.449625 5.398243 5.006480 4.570775 2.828757 6.019451 4.623426 1.412844 6.092711 6.405538 5.814399 2.446523 7.161731 5.798057 0.000000 7.822445 4.217276 7.599082 4.942916 2.446250 4.702960 5.552662 4.524487 2.828611 5.859911 6.353179 1.414124 4.522766 6.371288 5.692626 2.450336 6.693685 7.227787 0.000000 5.310612 4.198470 6.317223 5.411510 4.717338 2.447853 5.192801 5.991242 5.927155 2.826484 6.161020 4.491992 1.412545 5.236254 7.151650 6.780335 2.445985 7.295918 5.567984 0.000000 4.793500 3.383837 2.400764 5.103218 4.168839 3.572901 2.573179 6.252112 4.422874 4.525840 5.530764 5.136112 3.526990 1.518849 7.524608 5.546897 5.278717 6.938452 6.126058 4.449070 0.000000 11.889616 4.706274 7.410342 2.830186 5.525367 5.527908 5.459675 2.451323 6.158143 5.218558 2.450628 5.974645 6.848383 6.809716 1.413728 7.103099 6.340189 1.413986 6.950359 7.735937 7.822836 0.000000 8.122162 4.713145 7.600832 5.474345 2.825198 5.586885 5.703715 5.127264 2.448972 6.829727 6.822020 2.451827 5.463967 6.470459 6.256072 1.414950 7.785585 7.702034 1.414724 6.626348 6.304786 7.461554 0.000000 6.409541 4.711316 6.753430 5.548919 5.578648 2.830214 5.684356 6.145063 6.870851 2.450245 6.057627 5.393494 2.450688 5.796771 7.114250 7.830191 1.414294 7.041498 6.572080 1.413237 5.247322 7.520039 7.701203 0.000000 4.249872 4.480216 2.948401 6.118979 5.412512 4.171924 3.727524 7.317717 5.796364 4.854321 6.396756 6.227182 3.938667 2.530697 8.547981 6.886506 5.276615 7.776694 7.248153 4.444074 1.418133 8.751449 7.542574 5.092896 0.000000 4.250750 3.549255 3.555326 5.400777 3.638970 3.820943 3.188612 6.318670 3.736208 5.051013 6.131610 4.451226 3.433041 2.568637 7.684225 4.611104 5.795243 7.531302 5.201221 4.456211 1.416856 8.215417 5.272889 5.547850 2.439236 0.000000 2.931283 5.431828 4.301625 7.170313 6.068863 4.844040 4.951760 8.258104 6.475223 5.576702 7.591609 6.655622 4.198131 3.839369 9.546172 7.385280 5.736567 8.977923 7.538356 4.404968 2.463421 9.868722 7.872954 5.201724 1.411017 2.828457 0.000000 2.928079 4.705173 4.739670 6.581353 4.560118 4.568409 4.565670 7.399479 4.711967 5.776033 7.384564 5.038032 3.752613 3.868147 8.794300 5.312360 6.248399 8.781740 5.596427 4.446865 2.466294 9.411399 5.724375 5.680262 2.829586 1.415645 2.462383 0.000000 1.971213 5.503097 5.019759 7.350148 5.685782 4.998895 5.268099 8.272854 5.997504 5.981252 8.005890 6.111737 4.092639 4.339038 9.636105 6.684197 6.190252 9.408836 6.780240 4.392201 2.822361 10.146629 7.047468 5.484738 2.428938 2.428622 1.411874 1.408144 0.000000 8.253736 2.425509 2.606035 2.853079 3.725200 3.924303 1.095289 4.108223 3.805741 4.465728 2.784416 5.055077 4.939970 2.158681 5.018119 5.173082 5.784318 4.009067 6.149980 6.154529 3.537249 4.981636 6.200208 6.515897 4.620621 4.192647 5.917342 5.593945 6.301277 0.000000 9.591182 3.015832 6.895311 2.184552 2.699053 3.865668 4.515197 1.094579 3.547582 4.356053 3.448330 2.688650 4.725632 5.842168 2.173807 4.219083 5.506539 3.923173 3.533658 5.806092 6.323542 3.439722 4.214846 6.143386 7.438047 6.149191 8.239637 7.107880 8.071393 4.635125 0.000000 7.696297 2.896831 4.519556 3.844706 2.171445 4.551506 2.842973 4.320477 1.098100 5.718499 4.753876 3.441953 4.979055 3.632728 5.506064 2.190989 6.977916 5.849834 3.926545 6.387303 4.090356 6.174745 3.450982 7.265508 5.507376 3.613821 6.341120 4.777830 6.016011 3.104482 4.110360 0.000000 8.409160 2.958765 5.381544 2.767394 4.540393 2.185957 3.833415 3.636915 5.718706 1.094955 2.777981 4.923333 3.447765 4.578241 4.339915 6.959631 2.172696 3.655169 6.324667 3.921411 5.010830 4.350237 7.218163 3.439031 5.420832 5.663392 6.322189 6.556988 6.820043 4.166676 4.196514 5.827857 0.000000 9.445655 2.951214 4.179202 2.181436 4.646402 3.794955 2.764865 3.445139 5.246276 3.581825 1.095764 5.627378 5.158031 3.790692 3.923332 6.598255 4.841788 2.180876 6.907035 6.096319 4.977221 3.444479 7.324579 5.969681 5.721978 5.791716 6.995238 7.067746 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5.018652 5.045710 7.216190 0.000000 8.472240 5.001597 6.862838 5.790174 3.438416 6.366588 5.329325 5.734764 2.175781 7.640314 6.904211 3.927644 6.441168 5.978188 6.807033 1.095367 8.778705 7.813414 3.443963 7.761627 6.062019 7.774684 2.181640 8.835393 7.419415 5.109958 7.923874 5.797558 7.197283 5.613048 5.117233 2.523283 7.878942 7.239054 5.023556 5.670279 7.073014 0.000000 8.316504 5.018221 6.981340 5.174935 6.326703 3.439094 5.888124 5.799813 7.634789 2.173121 5.237522 6.332029 3.923305 6.223140 6.413565 8.755989 1.095327 5.914565 7.648579 3.440473 6.175481 6.467521 8.762838 2.181378 6.076962 6.806248 6.569077 7.281522 7.141267 6.420705 6.136916 7.887032 2.494078 5.145256 5.502538 5.016937 7.125826 9.751705 0.000000 11.873569 5.018083 6.520574 3.439788 6.380519 5.779369 5.146505 3.923969 6.948118 5.251423 2.173110 7.138160 7.194793 6.258033 3.441110 8.128421 6.331840 1.095229 8.295604 8.013562 7.474779 2.181405 8.739154 7.645024 8.208507 8.212617 9.466894 9.486700 10.025854 4.472922 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2.515921 9.267656 9.519093 0.000000 5.109311 4.866576 2.739543 6.295015 6.080845 4.540669 3.934017 7.589319 6.501892 4.940557 6.331551 6.961191 4.543450 2.704738 8.715850 7.687762 5.315040 7.649286 8.075967 4.941736 2.167892 8.745329 8.400947 5.315275 1.094787 3.425876 2.178336 3.923626 3.426662 4.661673 7.855665 6.117365 5.360888 5.520335 6.975434 4.678486 9.702459 8.215411 5.958809 7.942651 8.851557 5.344203 9.749888 9.374192 5.956071 0.000000 5.096901 3.248440 3.828558 5.014747 2.929363 3.966644 3.002551 5.799005 2.742098 5.290869 5.868906 3.855550 3.750129 2.789594 7.165445 3.569572 6.207923 7.221329 4.475677 4.961814 2.180145 7.787656 4.358136 6.073044 3.434482 1.094840 3.922869 2.168967 3.417810 3.903195 5.550222 2.625155 5.803740 5.669765 4.470590 2.981898 7.881965 4.026402 7.232162 7.971485 5.398646 5.242712 8.870239 5.225975 7.025350 4.332362 0.000000 3.030816 6.353817 5.009319 8.022712 7.089739 5.587634 5.864889 9.136658 7.552949 6.132259 8.351215 7.620572 4.918941 4.712505 10.387543 8.467729 6.082102 9.706514 8.522683 4.852113 3.455821 10.645795 8.915598 5.472633 2.182546 3.922250 1.093806 3.451021 2.181779 6.789219 9.157637 7.417171 6.883285 7.697115 7.555153 4.834663 11.267152 9.014124 6.803215 10.128467 9.104434 4.715173 11.687960 9.750569 5.807138 2.520954 5.016595 0.000000 3.030333 5.236822 5.658922 7.081559 4.689694 5.173854 5.282500 7.736310 4.711720 6.463095 8.021757 4.976465 4.251652 4.751036 9.147825 5.019564 6.931442 9.389632 5.260741 4.937924 3.457885 9.893932 5.283814 6.274801 3.923234 2.186090 3.452788 1.094093 2.180455 6.284738 7.301073 4.926491 7.272236 7.817120 5.372329 3.274116 9.767249 5.446081 7.997646 10.165900 5.834287 4.671185 10.984885 5.871909 6.966891 5.016849 2.503414 4.353123 0.000000 C26H20BrOP 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 0 439.15536099999963 AuxInfo=1/0/N:22,23,24,15,18,16,19,17,20,8,11,9,12,10,13,25,26,27,28,7,21,29,4,5,6,14,1,3,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.1,29.4/rA:49BrP4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s2;s4;s5;s6;s4;s5;s6;s3s7;s8;s9;s10;s11;s12;s13;s14;s15s18;s16s19;s17s20;s21;s21;s25;s26;s1s27s28;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2087836 0.0807191 0.0751913 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= 23653 NPrTT= 119481 LenC2= 20757 LenP2D= 63351. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 7.93D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 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= 322 322 323 324 324 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1430.47828002408 -1429.80883141534 0.669448608745 -1430.44259734739 -0.633765932056 -1428.55775105146 1.884846295932 -1430.94866180255 -2.390910751094 -1430.93440938723 0.014252415322 -1430.99804441726 -0.063635030032 -1431.00992581828 -0.011881401018 -1431.01147193568 -0.001546117393 -1431.01155657388 -0.000084638199 -1431.01156812407 -0.000011550191 -1431.01156963417 -0.000001510100 -1431.01156984597 -0.000000211805 -1431.01156985631 -0.000000010343 -1431.01156985886 -0.000000002543 -1431.01156985906 -0.000000000202 -1431.01156985916 -0.000000000100 -1431.01156985913 0.000000000031 -1431.01156986 18 1.415401912431e+03 -8.773318594943e+03 3.208489092505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 368035 IEndB= 368035 NGot= 939524096 MDV= 939287962 LenX= 939287962 LenY= 939172600 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523263 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= 780000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 7.07D+02 7.14D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.74D+02 1.99D+00. 147 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 9.68D-01 1.38D-01. 147 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.06D-03 3.93D-03. 120 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 2.29D-07 3.93D-05. 18 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 1.74D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 6.21D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 729 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.585 -10.046 315.729 23.623 -17.179 266.809 643.485 -26.965 638.784 58.945 -87.571 589.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14399.400S Sun Mar 4 16:52:52 2018 -76.43159 -18.69507 -9.95822 -9.94782 -9.94718 -9.94178 -9.94176 -9.93548 -9.93372 -9.93281 -9.93245 -9.93212 -9.93151 -9.93117 -9.93090 -9.93084 -9.93015 -9.92856 -9.92617 -9.92522 -9.92471 -9.92300 -9.91569 -9.91389 -9.90989 -9.90848 -9.90638 -9.87491 -6.40788 -4.62410 -4.62341 -4.62264 -0.88586 -0.80898 -0.79994 -0.79548 -0.79231 -0.74325 -0.73738 -0.70218 -0.70078 -0.69873 -0.69482 -0.69297 -0.68221 -0.67617 -0.65480 -0.60271 -0.57405 -0.57079 -0.56603 -0.56046 -0.55852 -0.55320 -0.54702 -0.52766 -0.49351 -0.48714 -0.48521 -0.47056 -0.44150 -0.43096 -0.42868 -0.42335 -0.42302 -0.42025 -0.41512 -0.41389 -0.40507 -0.39992 -0.39837 -0.39561 -0.39197 -0.38628 -0.38537 -0.37996 -0.35926 -0.35103 -0.34905 -0.34560 -0.33988 -0.33527 -0.32829 -0.32694 -0.32278 -0.32228 -0.31635 -0.31315 -0.30969 -0.29581 -0.28857 -0.26512 -0.25900 -0.25394 -0.25193 -0.25023 -0.24935 -0.24627 -0.24348 -0.23108 -0.21127 -0.16409 -0.15653 -0.07982 -0.07410 -0.06915 -0.06416 -0.06037 -0.05559 -0.05024 -0.04274 -0.04166 0.00086 0.01661 0.02887 0.04340 0.04659 0.05469 0.06143 0.06468 0.06763 0.08216 0.08581 0.09548 0.09808 0.10076 0.10693 0.11114 0.11376 0.11574 0.11969 0.12113 0.12447 0.12730 0.13517 0.13705 0.14108 0.14431 0.14699 0.15111 0.15746 0.16540 0.17186 0.17924 0.18163 0.19095 0.20065 0.20137 0.20563 0.21134 0.21819 0.22227 0.22766 0.23305 0.23710 0.24244 0.24512 0.24866 0.24908 0.25128 0.25451 0.26702 0.27186 0.27476 0.28093 0.28781 0.28980 0.29432 0.29941 0.30520 0.31323 0.31703 0.32416 0.32844 0.33095 0.33340 0.33679 0.34131 0.34434 0.34668 0.34747 0.35159 0.35491 0.35648 0.36221 0.36811 0.37074 0.37317 0.37768 0.37930 0.38511 0.38956 0.39225 0.39520 0.39803 0.40119 0.40144 0.40520 0.40872 0.41110 0.41641 0.41710 0.42362 0.42688 0.43123 0.43587 0.43818 0.44191 0.44800 0.45162 0.45693 0.46166 0.47058 0.47561 0.47744 0.48805 0.48915 0.49550 0.49919 0.50409 0.50988 0.52013 0.52476 0.54102 0.54514 0.55816 0.56171 0.56907 0.57195 0.58492 0.59466 0.59749 0.60527 0.60813 0.61182 0.61577 0.61785 0.62458 0.63299 0.64656 0.65409 0.66132 0.66600 0.68037 0.68625 0.68771 0.70316 0.72006 0.72114 0.72894 0.74612 0.76234 0.76455 0.77019 0.79091 0.80174 0.82290 0.85109 0.85426 0.87971 0.88210 0.88917 0.89388 0.89963 0.90860 0.91946 0.92328 0.93273 0.93838 0.95801 0.96418 0.97567 0.97827 0.98648 0.99672 1.00675 1.01516 1.02435 1.02982 1.03937 1.05498 1.07476 1.09998 1.10840 1.12288 1.12505 1.12937 1.15320 1.17476 1.18643 1.19670 1.21316 1.25214 1.28056 1.28474 1.30364 1.32342 1.35363 1.35893 1.38442 1.40508 1.48126 1.49049 1.50710 1.52105 1.72907 4.87107 4.91050 4.91582 6.58999 7.46251 22.29480 22.29911 22.31447 22.32239 22.49720 22.52618 22.53050 22.53377 22.54005 22.54472 22.55120 22.57261 22.57672 22.62359 22.62720 22.63655 22.65093 22.65714 22.66011 22.67327 22.69443 22.70291 22.75712 22.75847 22.77047 22.78824 41.60671 167.03129 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 Br P O C C 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 -0.012746 0.744672 -0.281519 -0.072352 -0.044437 -0.038021 -0.630643 -0.259344 -0.317014 -0.282380 -0.287152 -0.315622 -0.254780 0.077446 -0.235440 -0.228960 -0.229291 -0.240406 -0.237714 -0.238934 0.329895 -0.220037 -0.224541 -0.232467 -0.361166 -0.386842 -0.195024 -0.214517 -0.210879 0.254930 0.261094 0.295929 0.259221 0.290637 0.278362 0.273236 0.235544 0.240274 0.234781 0.239925 0.238098 0.241508 0.237118 0.237308 0.236446 0.269067 0.276698 0.247899 0.252140 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br P O C C C C C C C C C C C C C C C C C C C C C C C C C C -0.012746 0.744672 -0.281519 -0.072352 -0.044437 -0.038021 -0.375713 0.001750 -0.021086 -0.023159 0.003485 -0.037259 0.018456 0.077446 0.000104 0.011314 0.005490 -0.000481 0.000384 0.002574 0.329895 0.017081 0.012768 0.003979 -0.092099 -0.110144 0.052875 0.037623 -0.210879 0.00000 2.35670522e+00 9.87368893e-01 -2.75432699e+00 3.87584570e+02 -1.00458972e+01 3.15729152e+02 2.36233443e+01 -1.71792043e+01 2.66809086e+02 -12.8869 -3.2844 -0.0003 0.0002 0.0005 3.8083 12.1108 16.7631 33.8854 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9300 16.2606 33.8563 36.5900 45.0819 50.0272 54.8451 61.7472 68.9604 77.9038 86.2743 111.4453 141.7087 183.2180 187.9503 210.0391 220.5947 228.3620 234.5096 248.1179 262.8590 267.7531 279.1786 320.3036 396.4679 401.5576 403.2409 406.2741 414.4599 424.5698 441.0624 453.9359 492.3535 502.7676 513.2353 551.9955 582.1989 609.1414 612.2423 612.6300 613.5833 621.3908 665.0889 683.3518 686.1536 698.1188 700.8766 704.5044 706.0522 721.9138 742.2183 756.2246 758.9446 761.4012 831.9660 846.9229 854.4254 862.7301 873.3164 879.7042 931.2939 940.1383 947.7267 956.2642 971.6799 981.5236 986.4304 986.7541 988.8446 991.4720 993.4280 995.3655 1002.6080 1007.1466 1009.8694 1017.7655 1019.3798 1020.7310 1054.1796 1069.1883 1077.2623 1079.9874 1083.0890 1085.7893 1086.5202 1102.8316 1112.6917 1175.3303 1176.5616 1176.9820 1180.1215 1187.7779 1195.4031 1200.2943 1251.7937 1287.7062 1306.3291 1313.5841 1319.1332 1338.7757 1359.7048 1375.0261 1376.6859 1377.9811 1379.4587 1423.5175 1426.2590 1428.0188 1463.2796 1463.7318 1467.7773 1469.9133 1493.4505 1571.1803 1583.3854 1584.0558 1585.5185 1586.3266 1592.2385 1593.7776 1595.2248 3111.9109 3127.8998 3130.6160 3131.4508 3136.8720 3138.3085 3140.7986 3144.1705 3146.7254 3150.0396 3150.8108 3151.8549 3155.2608 3156.7858 3162.6353 3165.1667 3166.3703 3169.4708 3171.7082 3172.3547 6.4845 8.2682 6.0623 4.5074 4.3501 4.8219 6.4662 5.0273 5.0689 4.4730 5.2182 6.8397 8.6656 5.1770 4.7236 5.0808 10.1749 5.7878 5.5019 6.0503 5.6531 5.7282 4.9921 7.3907 2.8065 2.8631 3.0546 2.9620 5.2682 7.1631 4.4195 4.4532 4.2009 5.8559 4.3218 6.6654 3.7091 2.3850 6.3623 3.8366 6.1496 3.9242 6.4810 6.9321 6.5229 2.2079 2.4108 2.5938 2.4609 6.0064 3.1735 1.5262 1.4897 1.5484 1.2622 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