Gaussian 09 GINC-KIMIK2022 CBGUSER 000223868 EM64L-G09RevD.01 3-Dec-2017 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 318.2628999999998 0 1 AuxInfo=1/0/N:19,20,26,25,23,24,21,22,17,18,15,16,9,10,14,12,8,5,7,13,11,4,3,6,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53ONC3C3CC3C3CC3C3C3CC3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s3;s3s4;s4;s4;s6s9;s5;s1;s8;s2s12;s11;s11;s13;s13;s2;s2;s15;s16;s17;s18;s21s22;s23s24;s5;s5;s7;s8;s8;s9;s10;s12;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12321.inp" -scrdir="/scratch/" chk=000223868.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223868 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 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 R54 R55 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 6 12 14 19 20 5 6 7 7 8 9 11 27 28 10 29 13 30 31 10 32 33 15 16 14 34 35 17 18 36 37 21 38 22 39 23 40 24 41 42 43 44 45 46 47 25 48 25 49 26 50 26 51 52 53 1.3802 1.4616 1.4973 1.4931 1.4925 1.5031 1.419 1.3942 1.4064 1.5055 1.3992 1.5072 1.1161 1.1093 1.3976 1.0899 1.507 1.1125 1.1118 1.3988 1.09 1.0854 1.4048 1.4017 1.5365 1.1019 1.1021 1.4043 1.4025 1.1113 1.1114 1.3953 1.092 1.3988 1.0872 1.3961 1.0897 1.3983 1.0874 1.1024 1.0999 1.1016 1.1023 1.0996 1.1025 1.4 1.0882 1.3974 1.0884 1.3995 1.0888 1.3976 1.0885 1.0871 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 6 14 14 19 5 5 6 7 7 8 3 3 3 11 11 27 1 1 3 3 3 4 4 4 4 13 13 30 4 4 10 6 6 9 5 5 15 1 1 1 14 14 34 8 8 17 2 2 2 12 12 36 11 11 21 11 11 22 13 13 23 13 13 24 2 2 2 42 42 43 2 2 2 45 45 46 15 15 25 16 16 25 17 17 26 18 18 26 21 21 22 23 23 24 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 20 20 6 7 7 8 9 9 11 27 28 27 28 28 3 10 10 4 29 29 13 30 31 30 31 31 10 32 32 9 33 33 15 16 16 14 34 35 34 35 35 17 18 18 12 36 37 36 37 37 21 38 38 22 39 39 23 40 40 24 41 41 42 43 44 43 44 44 45 46 47 46 47 47 25 48 48 25 49 49 26 50 50 26 51 51 22 52 52 24 53 53 117.9964 110.9874 111.0137 110.4506 120.5944 121.2363 118.1686 120.2486 119.6535 120.0973 111.2762 109.6667 110.1565 109.2354 111.213 105.1021 113.5138 124.9352 121.5502 121.0098 119.2349 119.7543 112.4139 110.8892 109.0408 108.582 110.9388 104.7077 120.6778 119.8786 119.441 118.9365 121.5424 119.52 119.655 120.6606 119.683 102.1604 108.8214 109.4075 113.0096 112.4379 110.5962 120.1566 120.2377 119.5974 106.5818 114.2958 111.2133 109.9079 109.1505 105.6504 120.0904 119.2291 120.6781 119.959 120.2763 119.7646 120.0959 119.7403 120.1611 120.0416 120.2666 119.6918 108.6956 114.9757 109.3509 108.2611 107.0339 108.2364 108.999 115.0432 108.8632 108.5619 106.8565 108.2125 120.1879 119.9277 119.8844 120.2886 119.7466 119.9647 120.2395 119.8221 119.9383 120.2743 119.7591 119.9666 119.7907 120.0645 120.1447 119.7511 120.0839 120.1649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 6 6 6 7 7 7 5 5 7 7 5 5 6 6 8 8 9 9 7 7 7 9 9 9 7 7 8 8 3 3 27 27 28 28 1 1 3 3 4 4 30 30 31 31 4 4 32 32 5 5 16 16 5 5 15 15 1 1 1 34 34 34 35 35 35 8 8 18 18 8 8 17 17 11 11 38 38 11 11 39 39 13 13 40 40 13 13 41 41 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 12 12 12 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 10 14 34 35 12 36 37 12 36 37 42 43 44 42 43 44 45 46 47 45 46 47 11 27 28 11 27 28 1 10 1 10 4 29 4 29 3 29 3 29 13 30 31 13 30 31 10 32 10 32 15 16 15 16 15 16 9 33 9 33 17 18 17 18 17 18 6 33 6 33 21 38 21 38 22 39 22 39 2 36 37 2 36 37 2 36 37 23 40 23 40 24 41 24 41 25 48 25 48 25 49 25 49 26 50 26 50 26 51 26 51 22 52 22 52 21 52 21 52 24 53 24 53 23 53 23 53 -176.8331 3.5075 177.4233 -62.8481 58.0906 -92.2934 29.323 148.8421 144.4597 -93.9239 25.5952 173.4162 -65.0803 56.8895 -63.0137 58.4897 -179.5404 -61.2877 60.8851 -177.5017 175.1575 -62.6698 58.9435 -94.7758 26.1963 141.4051 84.895 -154.1329 -38.9242 0.7247 -179.603 -178.956 0.7163 179.6823 -0.6804 -0.6391 178.9981 -179.4323 0.9323 0.2942 -179.3412 -116.4949 5.2654 120.0491 63.7799 -174.4598 -59.6761 0.002 179.4148 179.7289 -0.8583 67.9392 -112.5007 -53.2853 126.2747 -168.8439 10.7161 179.1982 -0.426 -0.4354 179.9404 52.6725 -128.3841 -70.3915 108.5519 175.0621 -5.9944 0.0692 179.7011 -179.3462 0.2858 179.4699 -1.0768 -0.0945 179.3588 -179.3804 0.7224 0.1795 -179.7177 174.4998 50.1376 -65.2973 57.7522 -66.61 177.9551 -68.3236 167.3142 51.8793 178.8917 -1.695 -0.0585 179.3548 -178.8191 1.1998 0.1303 -179.8509 -0.0781 179.8292 -179.5234 0.3839 -0.0927 179.9684 179.8051 -0.1338 -0.0724 179.8683 -179.4831 0.4575 -0.0718 179.9677 179.9095 -0.051 0.1654 -179.937 -179.7419 0.1557 -0.0799 -179.9775 179.8588 -0.0387 0.1312 -179.943 -179.8093 0.1164 -0.0591 -179.9848 179.9013 -0.0244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 318 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 18100 LenP2D= 54507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.45D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 148 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00113 0.00180 0.00251 0.00426 0.00468 0.00496 0.00569 0.00783 0.01427 0.01488 0.01525 0.01598 0.01700 0.01800 0.01946 0.02031 0.02049 0.02065 0.02077 0.02082 0.02096 0.02102 0.02103 0.02105 0.02107 0.02109 0.02112 0.02115 0.02117 0.02122 0.02125 0.02143 0.02161 0.02164 0.02342 0.02460 0.02827 0.04528 0.04757 0.05353 0.05413 0.05567 0.05777 0.06202 0.06328 0.06865 0.06881 0.07162 0.07295 0.08606 0.09915 0.10135 0.10875 0.12368 0.12685 0.13113 0.13477 0.14804 0.14955 0.15833 0.15949 0.15970 0.15989 0.15997 0.15998 0.16002 0.16008 0.16016 0.16018 0.16032 0.16061 0.16079 0.16112 0.16191 0.16230 0.16315 0.17624 0.18489 0.19007 0.19515 0.20287 0.21823 0.22011 0.22031 0.22180 0.22208 0.22603 0.23133 0.23492 0.23527 0.23612 0.23894 0.24528 0.24903 0.25305 0.26739 0.28423 0.29504 0.30089 0.31126 0.31574 0.31944 0.32266 0.32347 0.32424 0.32481 0.32519 0.32764 0.33218 0.33352 0.33397 0.33422 0.33449 0.33465 0.33543 0.33686 0.33706 0.33906 0.34300 0.34759 0.34797 0.34902 0.34968 0.34988 0.35003 0.35045 0.35072 0.35125 0.35151 0.35162 0.35530 0.35805 0.37946 0.39497 0.41487 0.41556 0.41703 0.41776 0.42353 0.42939 0.44641 0.44711 0.45222 0.45541 0.45675 0.45808 0.45997 0.46195 0.46218 0.46687 0.47941 0.51394 RFO step: Lambda=-3.11276057D-09. 1 2 0.00037888 0.00000007 0.00000003 0.00000001 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 R54 R55 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 A89 A90 A91 A92 A93 A94 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 2.66612 2.78253 2.79883 2.79320 2.79146 2.88826 2.68997 2.66986 2.67679 2.88852 2.67446 2.89371 2.08728 2.08969 2.67605 2.07558 2.88778 2.09502 2.09537 2.66583 2.07138 2.06705 2.68354 2.67889 2.90156 2.09527 2.09226 2.68288 2.67827 2.11305 2.08748 2.66832 2.07117 2.67347 2.07416 2.66780 2.07237 2.67316 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-0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00003 2.66614 2.78253 2.79881 2.79321 2.79145 2.88825 2.68995 2.66986 2.67677 2.88850 2.67448 2.89370 2.08728 2.08969 2.67604 2.07559 2.88778 2.09502 2.09537 2.66581 2.07137 2.06705 2.68354 2.67888 2.90155 2.09527 2.09226 2.68289 2.67826 2.11306 2.08747 2.66832 2.07117 2.67347 2.07416 2.66779 2.07236 2.67315 2.07404 2.08726 2.11632 2.08537 2.08640 2.11549 2.08817 2.67475 2.07203 2.67045 2.07163 2.67514 2.07146 2.67021 2.07139 2.07113 2.07098 2.05806 1.97472 1.97301 1.94996 2.11515 2.11017 2.05782 2.10729 2.05780 2.11750 1.97931 1.89637 1.89835 1.90755 1.90155 1.87812 2.02275 2.15614 2.10429 2.14196 2.06146 2.07976 2.01289 1.89102 1.90832 1.90467 1.89221 1.84773 2.11180 2.08717 2.08419 2.09269 2.10883 2.08166 2.10540 2.10882 2.06896 1.85550 1.91423 1.92913 1.94557 1.92138 1.89809 2.10923 2.10605 2.06760 1.93219 1.96713 1.90045 1.90517 1.88921 1.86706 2.10646 2.07468 2.10205 2.11021 2.08396 2.08901 2.10805 2.08069 2.09442 2.11123 2.08309 2.08886 1.91241 1.97070 1.92935 1.88669 1.87861 1.88328 1.91709 1.98082 1.91068 1.88797 1.88337 1.88118 2.10002 2.09117 2.09199 2.09602 2.09208 2.09508 2.09897 2.09085 2.09336 2.09558 2.09221 2.09539 2.08470 2.09968 2.09881 2.08492 2.09905 2.09922 -3.10076 0.04375 3.10670 -1.07082 1.02185 -1.39645 0.74301 2.81180 2.64812 -1.49560 0.57319 3.02305 -1.15618 0.95542 -1.00963 1.09432 -3.07726 -0.97946 1.13629 -3.04448 3.05233 -1.11511 0.98731 -1.65373 0.47113 2.51084 1.47890 -2.67943 -0.63972 -0.00324 3.13553 -3.13613 0.00264 -3.13401 0.00413 -0.00110 3.13704 -3.10385 0.04123 0.00119 -3.13691 -2.36344 -0.22344 1.78263 0.81596 2.95596 -1.32116 -0.00285 3.13030 3.10197 -0.04807 1.23234 -1.90558 -0.88626 2.25900 -2.93402 0.21124 3.13422 -0.00665 -0.00432 3.13799 0.89452 -2.27398 -1.23818 1.87650 3.04022 -0.12828 0.00444 -3.13786 -3.12872 0.01217 -3.13582 0.00577 0.00218 -3.13942 3.13470 -0.01116 -0.00329 3.13403 3.07933 0.90419 -1.12214 0.99399 -1.18114 3.07571 -1.11395 2.99410 0.96777 3.10933 -0.04051 -0.00594 3.12741 -3.11047 0.03114 0.00485 -3.13673 0.00039 -3.13928 -3.14120 0.00231 0.00185 3.14017 -3.13547 0.00286 0.00280 -3.13866 -3.13048 0.01124 -0.00061 -3.14063 3.14097 0.00094 -0.00188 -3.14089 3.13779 -0.00123 0.00077 3.13979 -3.13755 0.00147 0.00155 3.14071 -3.14017 -0.00101 -0.00264 3.14139 3.13739 -0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001944 0.000379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.788008e-09 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 R53 R54 R55 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 6 12 14 19 20 5 6 7 7 8 9 11 27 28 10 29 13 30 31 10 32 33 15 16 14 34 35 17 18 36 37 21 38 22 39 23 40 24 41 42 43 44 45 46 47 25 48 25 49 26 50 26 51 52 53 1.4108 1.4725 1.4811 1.4781 1.4772 1.5284 1.4235 1.4128 1.4165 1.5285 1.4153 1.5313 1.1045 1.1058 1.4161 1.0984 1.5281 1.1086 1.1088 1.4107 1.0961 1.0938 1.4201 1.4176 1.5354 1.1088 1.1072 1.4197 1.4173 1.1182 1.1046 1.412 1.096 1.4147 1.0976 1.4117 1.0966 1.4146 1.0975 1.1045 1.1199 1.1035 1.1041 1.1195 1.105 1.4154 1.0965 1.4131 1.0963 1.4156 1.0962 1.413 1.0961 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 A94 6 14 14 19 5 5 6 7 7 8 3 3 3 11 11 27 1 1 3 3 3 4 4 4 4 13 13 30 4 4 10 6 6 9 5 5 15 1 1 1 14 14 34 8 8 17 2 2 2 12 12 36 11 11 21 11 11 22 13 13 23 13 13 24 2 2 2 42 42 43 2 2 2 45 45 46 15 15 25 16 16 25 17 17 26 18 18 26 21 21 22 23 23 24 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 20 20 6 7 7 8 9 9 11 27 28 27 28 28 3 10 10 4 29 29 13 30 31 30 31 31 10 32 32 9 33 33 15 16 16 14 34 35 34 35 35 17 18 18 12 36 37 36 37 37 21 38 38 22 39 39 23 40 40 24 41 41 42 43 44 43 44 44 45 46 47 46 47 47 25 48 48 25 49 49 26 50 50 26 51 51 22 52 52 24 53 53 117.9166 113.1418 113.0459 111.7245 121.1877 120.9059 117.9046 120.7384 117.9033 121.3243 113.4046 108.6535 108.7683 109.2952 108.9508 107.6086 115.8966 123.5363 120.567 122.725 118.1137 119.161 115.3303 108.3466 109.3377 109.1293 108.4176 105.8669 120.9971 119.5857 119.4154 119.9025 120.8267 119.2707 120.6314 120.8254 118.5428 106.3132 109.6794 110.5283 111.4733 110.086 108.7527 120.8512 120.6669 118.4646 110.7053 112.7092 108.8875 109.1588 108.244 106.9741 120.691 118.8707 120.4384 120.9061 119.4021 119.6914 120.7826 119.2161 119.9996 120.9648 119.3518 119.6834 109.5729 112.9131 110.5437 108.0992 107.637 107.9042 109.842 113.4931 109.4749 108.172 107.9082 107.7833 120.3226 119.815 119.8623 120.0928 119.8682 120.0388 120.2624 119.7968 119.9407 120.068 119.8748 120.0572 119.4445 120.3026 120.2527 119.4567 120.2664 120.2767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 6 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 6 6 6 7 7 7 5 5 7 7 5 5 6 6 8 8 9 9 7 7 7 9 9 9 7 7 8 8 3 3 27 27 28 28 1 1 3 3 4 4 30 30 31 31 4 4 32 32 5 5 16 16 5 5 15 15 1 1 1 34 34 34 35 35 35 8 8 18 18 8 8 17 17 11 11 38 38 11 11 39 39 13 13 40 40 13 13 41 41 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 12 12 12 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 3 10 14 34 35 12 36 37 12 36 37 42 43 44 42 43 44 45 46 47 45 46 47 11 27 28 11 27 28 1 10 1 10 4 29 4 29 3 29 3 29 13 30 31 13 30 31 10 32 10 32 15 16 15 16 15 16 9 33 9 33 17 18 17 18 17 18 6 33 6 33 21 38 21 38 22 39 22 39 2 36 37 2 36 37 2 36 37 23 40 23 40 24 41 24 41 25 48 25 48 25 49 25 49 26 50 26 50 26 51 26 51 22 52 22 52 21 52 21 52 24 53 24 53 23 53 23 -177.641 2.5248 177.9833 -61.3691 58.5316 -80.0025 42.5801 161.1131 151.7346 -85.6828 32.8502 173.2046 -66.2483 54.7379 -57.8508 62.6963 -176.3176 -56.1221 65.101 -174.4387 174.8828 -63.8942 56.5661 -94.7528 26.992 143.8595 84.7328 -153.5224 -36.6549 -0.1895 179.65 -179.6901 0.1495 -179.5628 0.2361 -0.0608 179.7382 -177.8372 2.3659 0.0686 -179.7283 -135.4131 -12.8012 102.1372 46.7535 169.3654 -75.6962 -0.1663 179.353 177.7266 -2.7541 70.5949 -109.1972 -50.7908 129.4171 -168.1198 12.0881 179.5781 -0.3802 -0.2487 179.793 51.2547 -130.2839 -70.9389 107.5226 174.1946 -7.344 0.258 -179.7831 -179.2621 0.6968 -179.6704 0.3251 0.1264 -179.8781 179.6067 -0.6376 -0.1896 179.5661 176.4279 51.801 -64.2991 56.9436 -67.6833 176.2167 -63.8322 171.5409 55.4408 178.1537 -2.3161 -0.341 179.1892 -178.2202 1.7791 0.2774 -179.7233 0.0206 -179.8701 -179.9748 0.1345 0.1059 179.919 -179.6491 0.164 0.1609 -179.8312 -179.3656 0.6423 -0.0329 -179.9459 179.9678 0.0548 -0.1068 -179.9596 179.7838 -0.0691 0.0441 179.8971 -179.7686 0.0843 0.0898 179.9492 -179.918 -0.0587 -0.1532 179.9875 179.7597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:19,20,26,25,23,24,21,22,17,18,15,16,9,10,14,12,8,5,7,13,11,4,3,6,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53ONC3C3CC3C3CC3C3C3CC3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s3;s3s4;s4;s4;s6s9;s5;s1;s8;s2s12;s11;s11;s13;s13;s2;s2;s15;s16;s17;s18;s21s22;s23s24;s5;s5;s7;s8;s8;s9;s10;s12;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2350219 0.1059331 0.0850781 -9.91279 -9.91127 -9.90273 -9.90147 -9.90093 -9.89706 -9.89585 -9.89473 -9.89402 -9.89365 -9.89331 -9.89318 -9.89282 -9.89250 -9.89218 -9.89159 -9.89082 -9.89052 -9.89036 -9.88980 -9.88603 -0.97542 -0.83642 -0.78669 -0.77724 -0.77039 -0.72428 -0.70563 -0.69243 -0.67097 -0.66951 -0.66788 -0.65654 -0.63966 -0.61137 -0.60753 -0.58698 -0.54772 -0.54062 -0.53672 -0.52935 -0.52589 -0.51852 -0.49848 -0.47716 -0.45610 -0.45284 -0.44270 -0.43735 -0.42128 -0.40934 -0.40556 -0.40218 -0.39919 -0.39862 -0.39672 -0.39060 -0.38143 -0.37304 -0.36750 -0.36652 -0.36507 -0.36131 -0.35783 -0.35413 -0.34432 -0.33237 -0.32866 -0.32367 -0.32137 -0.31897 -0.31095 -0.30735 -0.30531 -0.29971 -0.29399 -0.29055 -0.28530 -0.28356 -0.27254 -0.26575 -0.22049 -0.21978 -0.21835 -0.21197 -0.20655 -0.17932 -0.17110 -0.03482 -0.02873 -0.02739 -0.02523 -0.01745 -0.00917 0.04864 0.07069 0.08919 0.09228 0.09996 0.10231 0.10354 0.10515 0.10709 0.10855 0.11178 0.11928 0.12245 0.13094 0.13438 0.13681 0.14038 0.14307 0.14428 0.14797 0.15016 0.15391 0.15847 0.16252 0.16331 0.16586 0.16900 0.17246 0.17717 0.18250 0.18753 0.19174 0.19505 0.19799 0.19880 0.20430 0.20915 0.21801 0.22163 0.22515 0.23110 0.23386 0.24096 0.24396 0.24933 0.25203 0.25327 0.26468 0.26883 0.27527 0.27846 0.27991 0.28765 0.29198 0.29470 0.29886 0.30720 0.31093 0.31728 0.32181 0.32707 0.33081 0.33534 0.34484 0.34515 0.34954 0.35347 0.35738 0.36051 0.36618 0.36794 0.36941 0.37205 0.37577 0.37873 0.38275 0.38480 0.38609 0.39080 0.39229 0.39757 0.40181 0.40744 0.41323 0.41444 0.41885 0.41921 0.42361 0.42620 0.43282 0.43539 0.44154 0.44281 0.45089 0.45832 0.46183 0.47094 0.48131 0.48638 0.48879 0.50215 0.50820 0.51680 0.52463 0.52695 0.54652 0.55757 0.55870 0.57139 0.58879 0.60815 0.61251 0.61814 0.62620 0.63531 0.63678 0.65211 0.65609 0.65776 0.66451 0.66889 0.67691 0.68334 0.68924 0.70395 0.73214 0.73622 0.74607 0.76012 0.76962 0.79647 0.80570 0.81522 0.83676 0.84173 0.87871 0.88402 0.89301 0.90653 0.91523 0.92247 0.92523 0.92953 0.93934 0.94587 0.95649 0.96382 0.98136 0.98691 0.99885 1.00133 1.01805 1.02708 1.03384 1.03886 1.05010 1.06642 1.06745 1.08377 1.08798 1.09985 1.10694 1.11099 1.12240 1.12767 1.13896 1.15159 1.16140 1.16891 1.18552 1.19342 1.20047 1.21671 1.22346 1.24547 1.27532 1.29610 1.32451 1.34399 1.38706 1.39048 1.40154 1.42983 1.47346 1.48106 1.50376 1.52046 1.52850 1.85052 22.28148 22.34690 22.40084 22.50626 22.54631 22.55125 22.56079 22.57037 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6.2905 -4.9634 -1.3271 1.2641 4.6860 -0.8380 -56.6831 33.1194 -38.2328 71.0305 -35.7877 -42.5141 27.4524 23.3205 -15.3008 8.7725 -11075.3409 -4530.6603 -1572.8752 330.4789 -14.9400 370.2285 -292.1929 42.2786 -200.7172 -2692.1742 -2030.0334 -1019.9765 -66.3711 66.8979 147.2409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:19,20,26,25,23,24,21,22,17,18,15,16,9,10,14,12,8,5,7,13,11,4,3,6,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53ONC3C3CC3C3CC3C3C3CC3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s3;s3s4;s4;s4;s6s9;s5;s1;s8;s2s12;s11;s11;s13;s13;s2;s2;s15;s16;s17;s18;s21s22;s23s24;s5;s5;s7;s8;s8;s9;s10;s12;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2103925 0.1016252 0.0783410 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= 293 293 293 293 293 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 17761 LenP2D= 53304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.59D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 292 293 293 294 295 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1058.83377075245 -1058.98893909542 -0.155168342971 -1059.22498764403 -0.236048548610 -1059.21844736755 0.006540276483 -1059.24894712816 -0.030499760617 -1059.25041065652 -0.001463528359 -1059.25046411321 -0.000053456690 -1059.25048842408 -0.000024310871 -1059.25081857141 -0.000330147326 -1059.25083395797 -0.000015386563 -1059.25082874017 0.000005217798 -1059.25083526140 -0.000006521223 -1059.25083540942 -0.000000148027 -1059.25083541158 -0.000000002153 -1059.25083541166 -0.000000000087 -1059.25083541173 -0.000000000067 -1059.25083541 16 1.054674434318e+03 -6.752468430181e+03 2.493473616213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 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. Integral accuracy reduced to 1.0D-05 until final iterations. -7.56685397e-01 -2.47512269e-01 -2.04012515e-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 52 53 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 1 1 1 -0.007684058 0.000645110 -0.000686170 -0.012907799 0.017461844 0.002508490 -0.002200124 -0.005924958 0.001799629 0.007066633 0.004124883 0.007079945 -0.014009983 -0.001092461 0.014105298 0.005873346 0.010863158 0.007562436 0.001879603 -0.002300434 -0.000588708 0.005232028 -0.001743718 0.013375014 0.000749326 -0.004950096 -0.002565505 -0.001142126 -0.005067512 -0.003530716 -0.002502756 -0.002240479 0.008522071 -0.003692852 0.014759122 0.007644095 0.000186461 -0.004171650 0.008145185 0.000494627 -0.016670839 -0.002922129 -0.003979265 -0.006105061 -0.003675445 0.001847939 0.001054607 0.002181047 -0.003406983 0.004381803 0.000651907 0.000924472 -0.002258995 0.000820042 0.006046083 -0.015650430 0.002167594 0.006548619 -0.014575098 -0.002209481 -0.003861321 -0.000086844 -0.008463489 0.006267652 0.008753812 0.002438219 -0.001196354 0.008106135 -0.006162184 0.007149879 -0.008237106 -0.002477130 0.000609492 0.007652477 -0.006449756 0.005526284 -0.000156349 -0.008236251 0.006414329 0.000102436 -0.002594607 0.002960481 0.001085518 -0.003483970 0.002628525 0.002737552 0.003124960 -0.003937879 -0.000056231 -0.001262554 0.002311764 0.000646262 -0.003680785 0.002485186 -0.003222095 -0.001280177 -0.003596388 -0.003818406 -0.002847659 -0.002639341 -0.003038398 -0.004484254 -0.003459752 -0.003492852 -0.001422834 -0.000349780 0.000242086 -0.003437584 0.000524996 -0.003860490 -0.004270179 -0.001305944 -0.001073805 0.000141168 0.002220626 -0.000571602 0.006170878 -0.003125296 0.003021348 0.000927171 -0.000139086 -0.004164760 0.004815816 -0.001305213 -0.000770310 -0.001125504 -0.004253522 0.009548075 0.001960001 0.001882491 0.000734572 -0.000793006 0.000272384 0.000452421 0.001766253 -0.002966672 0.010035338 -0.000372261 -0.001531047 -0.000492528 -0.001571710 -0.002620317 0.000038965 -0.005000714 0.002813686 0.004630839 0.001121888 -0.000325406 0.003830279 -0.003342203 0.003492077 -0.003912847 -0.001384647 0.000495853 0.004881451 -0.003699791 0.003234422 -0.000083739 -0.005007704 0.017461844 0.005299328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.26355502118 -1059.26353678887 0.000018232317 -1059.26357480499 -0.000038016120 -1059.26358344203 -0.000008637039 -1059.26358005882 0.000003383208 -1059.26358556252 -0.000005503699 -1059.26358563554 -0.000000073024 -1059.26358563808 -0.000000002536 -1059.26358563822 -0.000000000141 -1059.26358563825 -0.000000000030 -1059.26358564 10 1.053637485544e+03 -6.660626709837e+03 2.448090631180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 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. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788154 -13.996460 -9.956761 -9.950626 -9.925358 -9.915167 -9.914538 -9.910093 -9.908406 -9.907129 -9.904323 -9.901583 -9.900710 -9.900545 -9.900498 -9.900348 -9.899154 -9.898355 -9.897488 -9.897382 -9.896957 -9.896495 -9.896476 -9.896006 -9.895591 -9.891474 -0.962881 -0.840993 -0.780551 -0.771063 -0.764723 -0.719159 -0.700876 -0.690728 -0.667936 -0.667231 -0.663893 -0.657673 -0.640679 -0.611052 -0.607348 -0.587442 -0.545653 -0.540099 -0.535045 -0.529493 -0.521862 -0.517563 -0.498847 -0.474724 -0.453919 -0.449245 -0.440874 -0.433256 -0.422106 -0.411094 -0.405587 -0.401348 -0.399360 -0.397930 -0.397716 -0.388636 -0.381495 -0.369634 -0.366709 -0.364006 -0.362546 -0.358428 -0.355940 -0.349239 -0.345465 -0.330699 -0.330125 -0.327111 -0.326530 -0.321446 -0.313143 -0.307442 -0.305290 -0.300718 -0.294423 -0.291173 -0.288491 -0.285413 -0.273708 -0.264174 -0.220878 -0.217883 -0.216635 -0.213857 -0.207309 -0.183089 -0.166493 -0.039097 -0.032811 -0.031449 -0.029735 -0.022219 -0.016811 0.042923 0.070844 0.087094 0.088642 0.094218 0.101051 0.101771 0.103546 0.106138 0.109188 0.110364 0.114778 0.122068 0.128552 0.131851 0.135265 0.138566 0.139014 0.140338 0.145103 0.147166 0.152681 0.157799 0.159527 0.160200 0.164347 0.166758 0.173470 0.174526 0.179279 0.182099 0.187293 0.189020 0.192196 0.194027 0.199091 0.211632 0.215317 0.216991 0.219810 0.227280 0.229084 0.238513 0.239931 0.246109 0.250935 0.252023 0.260095 0.270113 0.272369 0.275733 0.277742 0.282320 0.285683 0.290511 0.294518 0.300328 0.302360 0.308895 0.319208 0.321953 0.329637 0.331590 0.336287 0.341417 0.344395 0.349333 0.351609 0.354427 0.358792 0.360795 0.362410 0.364771 0.371670 0.375060 0.376017 0.376571 0.381286 0.384096 0.385917 0.389891 0.400973 0.405098 0.406001 0.408736 0.412562 0.416111 0.417992 0.420353 0.424209 0.434143 0.437287 0.438264 0.446023 0.448321 0.451817 0.456719 0.468852 0.478640 0.483025 0.493173 0.494539 0.501399 0.510891 0.514647 0.537984 0.547498 0.551418 0.568498 0.572938 0.588370 0.599923 0.607105 0.618986 0.625845 0.632060 0.638215 0.639992 0.643770 0.653463 0.657504 0.666691 0.677100 0.682232 0.696214 0.718517 0.726614 0.739475 0.752241 0.763959 0.786823 0.795167 0.815006 0.832567 0.842500 0.867826 0.879702 0.894175 0.900038 0.911498 0.913386 0.918538 0.920640 0.932555 0.936556 0.942711 0.962182 0.969427 0.981080 0.993897 1.001763 1.010140 1.021029 1.026128 1.033425 1.041790 1.060366 1.062670 1.069565 1.081021 1.085448 1.095529 1.100691 1.117826 1.122049 1.129436 1.148038 1.155671 1.169674 1.181353 1.190153 1.199870 1.214893 1.215949 1.247820 1.261928 1.294497 1.314404 1.349874 1.360314 1.384854 1.390378 1.411042 1.458329 1.476001 1.494636 1.508510 1.511549 1.833757 22.278579 22.344729 22.392326 22.498080 22.543624 22.547067 22.553657 22.561676 22.564437 22.578750 22.587526 22.604463 22.641980 22.645952 22.654046 22.671535 22.681267 22.690421 22.697615 22.715029 22.749995 22.781886 22.787204 22.819300 31.511384 41.581996 29.116026 22.050497 15.955561 15.958187 15.957491 15.957778 15.957967 15.955835 15.954336 15.955983 15.955260 15.955959 15.955807 15.955765 15.953976 15.956364 15.955014 15.956030 15.955860 15.954133 15.956370 15.953526 15.954654 15.955098 15.955765 15.954524 2.518941 1.756384 1.491031 1.482375 1.502217 1.512141 1.524938 1.569589 1.609979 1.622368 1.604059 1.682830 1.418524 1.586907 1.569382 1.580180 1.437365 1.437997 1.451288 1.561616 1.436427 1.423320 1.496622 1.394824 1.029870 1.036613 1.026845 1.256583 1.196960 1.312865 1.231105 1.281464 1.196176 1.289272 1.287098 1.336016 1.335841 1.164816 1.189130 1.214262 1.219449 1.273814 1.282875 1.049396 1.226327 1.204883 1.256466 1.386215 1.294025 1.281273 1.173039 1.190085 1.155040 1.352660 1.432577 1.403758 1.488187 1.389329 1.901467 1.507087 1.130515 1.174219 1.130103 1.216621 1.223663 1.637774 1.677910 1.338260 1.397946 1.429492 1.375721 1.448808 1.581351 1.944478 1.123495 1.240586 1.415871 1.455208 1.303155 1.326663 1.313640 1.296507 1.204055 1.373173 1.288069 1.443502 1.293914 1.232117 1.119382 1.228679 1.170148 1.265218 1.198261 1.210258 1.178893 1.258125 1.361222 1.188279 1.301022 1.319193 1.305763 1.368083 1.241402 1.140279 1.214359 1.397538 1.461193 1.249579 1.418359 1.314766 1.477267 1.229476 1.196165 1.004851 1.255260 1.470060 1.202990 1.143378 1.408955 1.367756 1.378258 1.152366 1.305000 1.333489 1.270240 1.299416 1.500180 1.323994 1.283038 1.341406 1.364646 1.479433 1.281332 1.426180 1.599036 1.417854 1.781523 1.673421 1.752806 1.556075 1.861827 1.587874 1.893333 1.864219 2.003194 1.778177 2.066842 1.769782 1.945304 1.938495 1.793063 1.674667 1.760906 1.815459 1.731609 1.765111 1.919628 1.681167 1.613408 2.055379 1.909475 1.994095 2.066903 1.992157 1.733496 2.036909 1.839055 2.059544 2.157796 2.065636 1.822875 1.875564 2.142329 2.065382 1.958117 2.188271 1.815672 2.260089 2.097268 1.896833 1.875107 1.935571 2.195873 2.421216 2.143909 2.121088 2.468329 2.790751 3.306456 2.351318 2.149219 2.555407 2.142617 2.141444 2.237577 1.986256 2.106281 2.179688 2.680312 2.502390 2.365006 2.340289 2.406026 2.180185 2.410026 2.426792 2.263251 2.854926 2.825241 2.769149 2.748729 2.906667 2.926413 2.938096 2.873055 2.933156 2.910025 2.889226 2.911423 2.896492 2.837491 2.931263 2.926291 2.859458 2.753594 3.036952 2.796996 2.934088 2.799094 3.052522 2.870746 2.668075 2.746103 2.782311 2.765819 2.640223 2.657619 2.633650 2.652983 2.759839 2.695958 2.644145 2.668311 2.726383 2.735444 2.768509 2.798326 2.578998 2.698835 2.720015 2.816894 2.770380 2.851430 3.132705 2.875551 2.949489 3.054770 3.469844 2.908019 2.967804 3.174275 5.418404 57.411349 57.407837 57.405149 57.397611 57.409741 57.401811 57.405630 57.406219 57.406219 57.408134 57.397920 57.409492 57.389331 57.397179 57.401570 57.397517 57.394357 57.386849 57.396686 57.385912 57.398398 57.380807 57.382995 57.387591 80.072471 105.840895 1.053637485544D+03 PT107840.900S Sun Dec 3 09:11:54 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|52 H 1S|2S|53 H 1S|2S 1.13227 0.85938 0.93788 0.91124 1.01877 1.18239 1.25398 0.20619 0.36770 0.41387 1.15952 0.83081 0.84112 0.75555 0.92991 1.15915 0.88408 0.12549 0.37377 0.04191 1.17432 0.81384 0.75246 0.38529 0.92319 0.86929 0.81896 -0.12257 -0.07557 0.10453 1.17433 0.81395 0.75369 0.36764 0.89699 0.88945 0.82319 -0.13372 -0.19516 0.04941 1.17417 0.81412 0.71512 0.76643 0.93890 0.87623 0.89935 0.25935 0.10137 0.19026 1.17437 0.81382 0.77113 0.32671 0.76921 0.93139 0.86325 -0.01948 0.03524 0.12976 1.17434 0.81388 0.74833 0.56947 0.92342 0.89445 0.81975 0.18617 0.24231 0.26281 1.17419 0.81409 0.71750 0.74300 0.88022 0.93730 0.89187 0.11861 0.32348 0.15846 1.17433 0.81395 0.74735 0.56984 0.91727 0.90035 0.81634 0.08620 0.19025 0.18676 1.17426 0.81404 0.74470 0.53045 0.92866 0.89370 0.84010 0.03866 0.15618 0.25006 1.17440 0.81393 0.76059 0.35844 0.81367 0.88403 0.89152 0.05556 -0.09109 -0.16684 1.17444 0.81404 0.75316 0.61136 0.82408 0.84893 0.90801 0.04864 0.12158 0.18440 1.17439 0.81395 0.75922 0.36228 0.83316 0.88499 0.87415 0.04851 -0.16922 -0.11081 1.17435 0.81411 0.73153 0.66134 0.83801 0.88232 0.90535 0.05801 0.16771 0.16414 1.17435 0.81397 0.75258 0.54326 0.82102 0.91835 0.89368 0.23547 0.15630 0.06799 1.17436 0.81403 0.75199 0.53751 0.82416 0.89648 0.91063 0.22514 0.09713 0.22218 1.17435 0.81400 0.75194 0.54177 0.85215 0.89327 0.88747 0.19157 0.20542 0.07111 1.17436 0.81403 0.75196 0.53942 0.84132 0.89333 0.89672 0.17287 0.20981 0.17780 1.17430 0.81432 0.73597 0.68569 0.94725 0.92854 0.80225 0.22377 0.21893 0.09875 1.17430 0.81433 0.73601 0.68282 0.81559 0.94054 0.92093 0.11395 0.21926 0.21255 1.17438 0.81410 0.75510 0.51049 0.81429 0.89651 0.91135 0.19008 -0.00199 0.17095 1.17439 0.81412 0.75594 0.50435 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4.8966858,-4.4284936,-0.4681922,1.279068,4.9886769,-0.1597677 C01 [X(C24H27N1O1)] -0.6018794 -0.3251335 -0.2846658 @ -0.000007778 0.000003667 0.000003686 0.000002324 0.000003002 0.000007023 -0.000007818 -0.000004243 -0.000004148 0.000002864 0.000009828 0.000005209 0.000009066 0.000001004 -0.000006607 0.000016038 -0.000003575 0.000002342 0.000003460 -0.000005365 -0.000008645 -0.000003166 0.000008313 0.000000711 -0.000012862 -0.000002968 -0.000000831 0.000010114 0.000000688 0.000001818 -0.000000935 0.000003070 0.000010385 -0.000006118 -0.000003089 0.000006475 -0.000000980 -0.000011835 -0.000001390 0.000000046 -0.000004564 0.000008315 0.000004775 0.000001223 -0.000006461 -0.000000913 -0.000003034 -0.000002745 0.000002548 0.000004371 -0.000007872 0.000001813 0.000002648 -0.000006030 -0.000002576 -0.000002224 -0.000004039 -0.000003519 -0.000001957 0.000008735 -0.000000257 -0.000002369 0.000001614 -0.000000488 0.000002513 -0.000003905 -0.000000317 -0.000000950 -0.000001690 0.000000266 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-0.000001656 -0.000000756 -0.000003528 -0.000000362 -0.000000426 -0.000001702 -0.000001290 -0.000000890 -0.000003456 318.2628999999998 AuxInfo=1/0/N:19,20,26,25,23,24,21,22,17,18,15,16,9,10,14,12,8,5,7,13,11,4,3,6,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53ONC3C3CC3C3CC3C3C3CC3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s3;s3s4;s4;s4;s6s9;s5;s1;s8;s2s12;s11;s11;s13;s13;s2;s2;s15;s16;s17;s18;s21s22;s23s24;s5;s5;s7;s8;s8;s9;s10;s12;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000223868 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C24H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2628999999998 0 1 AuxInfo=1/0/N:19,20,26,25,23,24,21,22,17,18,15,16,9,10,14,12,8,5,7,13,11,4,3,6,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53ONC3C3CC3C3CC3C3C3CC3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s3;s3s4;s4;s4;s6s9;s5;s1;s8;s2s12;s11;s11;s13;s13;s2;s2;s15;s16;s17;s18;s21s22;s23s24;s5;s5;s7;s8;s8;s9;s10;s12;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27039.inp" -scrdir="/scratch/" chk=000223868-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 000223868 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 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| 0.000134 0.000039 0.098288 0.023803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.218250e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2099.6350051462 314 732 314 93 93 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 53 53 53 1.00e+00 60 F C24H27NO 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 0 0 318.2628999999998 AuxInfo=1/0/N:19,20,26,25,23,24,21,22,17,18,15,16,9,10,14,12,8,5,7,13,11,4,3,6,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53ONC3C3CC3C3CC3C3C3CC3CC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s3;s3s4;s4;s4;s6s9;s5;s1;s8;s2s12;s11;s11;s13;s13;s2;s2;s15;s16;s17;s18;s21s22;s23s24;s5;s5;s7;s8;s8;s9;s10;s12;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2103925 0.1016252 0.0783410 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= 22155 NPrTT= 112255 LenC2= 17761 LenP2D= 53304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.59D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 293 294 294 295 296 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1058.87474307121 -1059.01814487454 -0.143401803333 -1059.23739493274 -0.219250058204 -1059.23412609626 0.003268836483 -1059.26123061499 -0.027104518728 -1059.26328213451 -0.002051519519 -1059.26332958568 -0.000047451173 -1059.26335419362 -0.000024607939 -1059.26356360956 -0.000209415939 -1059.26357635033 -0.000012740770 -1059.26357280396 0.000003546365 -1059.26357717806 -0.000004374095 -1059.26357727770 -0.000000099637 -1059.26357727924 -0.000000001543 -1059.26357727935 -0.000000000115 -1059.26357727932 0.000000000032 -1059.26357728 16 1.053637385246e+03 -6.660626341822e+03 2.448090374150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 939524096 MDV= 939320911 LenX= 939320911 LenY= 939221874 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523248 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= 660000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 4.54D+02 8.51D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.47D+02 1.59D+00. 159 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 3.30D-01 4.61D-02. 159 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 7.23D-05 4.96D-04. 93 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 1.42D-08 1.23D-05. 5 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.46D-12 8.32D-08. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 1.62D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 737 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.027 13.836 264.968 10.479 2.595 226.803 484.678 24.503 474.453 35.887 -5.630 440.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8433.300S Sun Dec 3 09:47:13 2017 -18.78817 -13.99645 -9.95676 -9.95063 -9.92536 -9.91516 -9.91454 -9.91009 -9.90841 -9.90714 -9.90432 -9.90158 -9.90071 -9.90054 -9.90050 -9.90035 -9.89916 -9.89836 -9.89750 -9.89739 -9.89697 -9.89649 -9.89648 -9.89601 -9.89559 -9.89148 -0.96289 -0.84099 -0.78055 -0.77107 -0.76473 -0.71916 -0.70088 -0.69073 -0.66794 -0.66723 -0.66390 -0.65767 -0.64068 -0.61105 -0.60735 -0.58744 -0.54565 -0.54010 -0.53505 -0.52949 -0.52186 -0.51757 -0.49885 -0.47473 -0.45392 -0.44925 -0.44088 -0.43326 -0.42211 -0.41109 -0.40559 -0.40135 -0.39936 -0.39793 -0.39772 -0.38864 -0.38150 -0.36963 -0.36671 -0.36401 -0.36255 -0.35843 -0.35594 -0.34924 -0.34547 -0.33070 -0.33013 -0.32711 -0.32653 -0.32145 -0.31314 -0.30744 -0.30530 -0.30072 -0.29442 -0.29118 -0.28849 -0.28542 -0.27371 -0.26418 -0.22088 -0.21788 -0.21664 -0.21386 -0.20731 -0.18309 -0.16649 -0.03909 -0.03281 -0.03145 -0.02973 -0.02222 -0.01681 0.04292 0.07084 0.08709 0.08864 0.09422 0.10105 0.10177 0.10354 0.10614 0.10920 0.11036 0.11478 0.12207 0.12856 0.13186 0.13527 0.13856 0.13901 0.14034 0.14510 0.14717 0.15269 0.15780 0.15953 0.16020 0.16435 0.16676 0.17346 0.17453 0.17928 0.18212 0.18730 0.18903 0.19220 0.19404 0.19910 0.21164 0.21533 0.21699 0.21982 0.22726 0.22909 0.23852 0.23993 0.24612 0.25096 0.25203 0.26010 0.27009 0.27234 0.27573 0.27773 0.28228 0.28568 0.29052 0.29451 0.30030 0.30234 0.30889 0.31921 0.32196 0.32963 0.33160 0.33628 0.34141 0.34439 0.34932 0.35162 0.35445 0.35879 0.36079 0.36241 0.36475 0.37167 0.37505 0.37602 0.37657 0.38128 0.38410 0.38592 0.38987 0.40097 0.40508 0.40598 0.40873 0.41257 0.41613 0.41797 0.42030 0.42418 0.43415 0.43726 0.43825 0.44601 0.44830 0.45182 0.45670 0.46889 0.47863 0.48302 0.49317 0.49455 0.50140 0.51089 0.51464 0.53800 0.54751 0.55141 0.56850 0.57293 0.58838 0.59992 0.60708 0.61898 0.62583 0.63206 0.63822 0.63999 0.64378 0.65348 0.65752 0.66670 0.67709 0.68223 0.69622 0.71853 0.72662 0.73949 0.75226 0.76396 0.78684 0.79518 0.81505 0.83257 0.84250 0.86781 0.87969 0.89418 0.90003 0.91149 0.91339 0.91853 0.92064 0.93256 0.93655 0.94270 0.96219 0.96943 0.98107 0.99389 1.00177 1.01015 1.02100 1.02612 1.03345 1.04179 1.06037 1.06268 1.06956 1.08101 1.08547 1.09553 1.10069 1.11781 1.12205 1.12943 1.14804 1.15568 1.16968 1.18134 1.19014 1.19989 1.21490 1.21595 1.24782 1.26193 1.29450 1.31440 1.34988 1.36030 1.38485 1.39038 1.41109 1.45832 1.47601 1.49464 1.50849 1.51156 1.83373 22.27858 22.34473 22.39232 22.49808 22.54362 22.54707 22.55366 22.56168 22.56443 22.57875 22.58753 22.60446 22.64198 22.64595 22.65404 22.67153 22.68127 22.69042 22.69761 22.71503 22.74999 22.78189 22.78720 22.81930 31.51139 41.58198 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 52 53 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 H H H -0.289956 -0.094215 0.357506 0.532014 -0.713274 0.189697 -0.624684 -0.715050 -0.400705 -0.354325 0.492231 -0.282219 0.497073 -0.381555 -0.380022 -0.431196 -0.376188 -0.451231 -0.614093 -0.614476 -0.225800 -0.225263 -0.228184 -0.223478 -0.247980 -0.250234 0.242352 0.208362 0.235394 0.225678 0.222479 0.242572 0.247653 0.205041 0.225360 0.197200 0.224769 0.256445 0.222276 0.245776 0.230855 0.227514 0.192661 0.220619 0.229359 0.191072 0.222775 0.219337 0.221543 0.224040 0.223404 0.224709 0.226362 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 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 -0.289956 -0.094215 0.357506 0.532014 -0.262560 0.189697 -0.389290 -0.266893 -0.158133 -0.106672 0.492231 0.148182 0.497073 0.040414 -0.123578 -0.208921 -0.130412 -0.220376 0.026701 0.028731 -0.006463 -0.003719 -0.004144 -0.000074 -0.023272 -0.023872 0.00000 5.31819365e-01 -4.79874245e-01 1.89605975e-01 3.10026956e+02 1.38356879e+01 2.64967999e+02 1.04792503e+01 2.59519310e+00 2.26802566e+02 -4.2005 -0.0007 -0.0005 0.0006 3.6352 5.1804 13.4604 17.3334 20.7784 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3145 17.1205 20.7460 22.9063 26.4308 28.8756 48.4941 59.1777 69.8682 92.6284 125.6393 148.9995 162.9680 175.8020 181.1714 202.5386 215.4836 223.6435 240.1043 261.8051 298.1667 314.9000 345.1953 354.1502 371.5697 404.4261 404.8140 414.0023 436.3674 444.1219 460.9110 463.9328 515.6249 529.0390 538.3211 577.5400 602.8165 617.6729 618.3035 640.6787 703.7534 704.8569 712.9493 734.5714 742.8594 762.7111 782.2280 797.5449 811.4346 816.7051 827.9852 838.6718 853.9989 855.3816 890.2852 909.5856 915.3878 924.7140 943.9266 948.5419 966.7831 976.9393 977.4824 980.4663 989.7403 990.5142 993.0717 994.7493 1026.7267 1027.4884 1034.0680 1034.4006 1062.5946 1073.3707 1081.7681 1089.4500 1094.1803 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