Gaussian 09 GINC-KIMIK2032 CBGUSER 000102948 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.2,20.2/rA:56N2N2CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s9;s2s10;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11211.inp" -scrdir="/scratch/" chk=000102948.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102948 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 14 14 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 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 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 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 13 12 14 5 13 15 21 6 14 16 22 17 18 23 19 20 24 8 9 25 26 10 27 28 11 29 30 12 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 1.464 1.2868 1.4601 1.2884 1.5472 1.5142 1.5274 1.0988 1.5471 1.5141 1.5274 1.0986 1.5328 1.5314 1.099 1.5328 1.5313 1.0992 1.5305 1.5315 1.0964 1.0968 1.5315 1.0967 1.0964 1.5248 1.0971 1.0965 1.5248 1.0971 1.0966 1.0971 1.0974 1.0974 1.0971 1.1055 1.1054 1.0959 1.0942 1.0955 1.0959 1.0942 1.0956 1.0952 1.0955 1.0947 1.0952 1.0941 1.0954 1.0953 1.0955 1.0946 1.0951 1.0941 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 11 12 5 5 5 13 13 15 6 6 6 14 14 16 3 3 3 17 17 18 4 4 4 19 19 20 8 8 8 9 9 25 7 7 7 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 2 2 2 10 10 35 1 1 3 2 2 4 3 3 3 39 39 40 4 4 4 42 42 43 5 5 5 45 45 46 5 5 5 48 48 49 6 6 6 51 51 52 6 6 6 54 54 55 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 13 15 21 15 21 21 14 16 22 16 22 22 17 18 23 18 23 23 19 20 24 20 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 3 37 37 4 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 112.6532 112.812 112.2193 112.7451 108.3408 108.385 107.3609 107.5506 112.2239 112.7459 108.3492 108.384 107.3365 107.5612 111.2661 114.3821 107.7556 109.7692 106.3755 106.8645 111.2661 114.3913 107.7509 109.7721 106.3699 106.8612 111.2389 109.0398 109.6183 110.1044 109.5722 107.1767 111.2636 109.5102 109.1871 109.5927 110.0121 107.1839 112.5077 109.2263 109.641 109.258 108.9529 107.1072 112.5035 109.2625 109.5802 109.4142 108.8303 107.1025 110.0161 110.2532 110.3536 108.7075 109.3281 108.1381 109.9604 110.5038 110.2571 109.3517 108.6448 108.076 120.3527 122.6792 116.968 120.5107 122.5314 116.9579 110.8551 111.4722 111.1802 107.3698 107.3749 108.4112 110.8585 111.4757 111.1837 107.3678 107.3635 108.4133 111.0312 110.8158 111.6568 107.9128 108.179 107.0722 110.9681 111.3628 110.925 108.2769 108.0291 107.1219 111.0309 110.8108 111.6604 107.9107 108.1812 107.074 110.9701 111.363 110.9337 108.2709 108.0293 107.1162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 13 13 13 11 11 14 14 14 12 12 13 13 13 15 15 15 21 21 21 5 5 15 15 21 21 5 5 5 13 13 13 21 21 21 14 14 14 16 16 16 22 22 22 6 6 16 16 22 22 6 6 6 14 14 14 22 22 22 3 3 3 18 18 18 23 23 23 3 3 3 17 17 17 23 23 23 4 4 4 20 20 20 24 24 24 4 4 4 19 19 19 24 24 24 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 13 13 12 12 12 14 14 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 33 34 3 37 10 35 36 4 38 17 18 23 17 18 23 17 18 23 1 37 1 37 1 37 39 40 41 39 40 41 39 40 41 19 20 24 19 20 24 19 20 24 2 38 2 38 2 38 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 -179.6327 -59.7472 59.6464 179.7081 -0.193 -179.9296 59.2595 -60.1545 179.7114 -0.1863 -56.4521 178.4561 59.798 -179.182 55.7261 -62.932 61.9067 -63.1852 178.1568 118.7769 -61.3164 -116.0621 63.8446 -0.1595 179.7472 173.7269 -66.7255 54.365 48.8766 168.4242 -70.4853 -66.9028 52.6448 173.7352 -56.4458 178.451 59.7947 -179.1786 55.7183 -62.938 61.891 -63.2122 178.1315 118.7776 -61.3192 -116.058 63.8452 -0.1563 179.747 173.7171 -66.7332 54.365 48.8612 168.4109 -70.491 -66.8947 52.655 173.7531 -60.2472 179.8384 60.5706 67.3866 -52.5278 -171.7956 -177.3407 62.7449 -56.5229 57.2824 -63.4164 177.374 -68.5953 170.7059 51.4962 176.4433 55.7445 -63.4651 -60.2639 179.8279 60.559 67.3843 -52.5239 -171.7929 -177.3485 62.7434 -56.5256 57.2838 -63.4089 177.3826 -68.6035 170.7038 51.4954 176.4421 55.7494 -63.4591 -178.3624 60.3302 -56.7456 -56.7446 -178.0521 64.8721 60.2993 -61.0081 -178.0839 -179.4204 59.0716 -58.0093 59.5842 -61.9238 -179.0047 -58.0552 -179.5633 63.3558 -177.6153 60.6556 -56.4057 -56.3561 -178.0852 64.8535 61.2497 -60.4795 -177.5407 -59.8011 179.3796 61.5349 61.6889 -59.1304 -176.9751 178.3963 57.577 -60.2677 -60.7913 60.7105 178.4578 60.8515 -177.6467 -59.8993 177.5715 -60.9267 56.8206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 308 336 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 56 56 56 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= 18528 NPrTT= 90628 LenC2= 13760 LenP2D= 41135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.65D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 308 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00208 0.00251 0.00282 0.00333 0.00346 0.00351 0.00356 0.00365 0.00391 0.00400 0.00408 0.00443 0.00476 0.00638 0.00813 0.01118 0.02384 0.02824 0.03252 0.03483 0.03493 0.03517 0.03555 0.03691 0.03742 0.03959 0.04030 0.04341 0.04617 0.04631 0.04731 0.04787 0.04827 0.04847 0.04879 0.04880 0.04905 0.05032 0.05064 0.05368 0.05379 0.05391 0.05426 0.05492 0.05538 0.05540 0.05558 0.05573 0.05596 0.05604 0.05608 0.05619 0.05969 0.06014 0.06088 0.06254 0.08332 0.08395 0.08433 0.08451 0.11019 0.11227 0.12140 0.12223 0.12271 0.12312 0.13805 0.13909 0.15079 0.15785 0.15959 0.15991 0.15997 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16006 0.16010 0.16026 0.16034 0.16059 0.16075 0.16090 0.16218 0.16813 0.16852 0.17015 0.17195 0.17428 0.17479 0.18711 0.20305 0.21468 0.21737 0.21963 0.22052 0.22171 0.22403 0.23141 0.24999 0.26670 0.27250 0.28168 0.28355 0.29139 0.29207 0.29281 0.29291 0.29343 0.29419 0.29546 0.29681 0.29902 0.30224 0.30955 0.31045 0.32066 0.33043 0.33108 0.33772 0.33794 0.33831 0.33872 0.33955 0.33989 0.34008 0.34016 0.34030 0.34047 0.34047 0.34069 0.34079 0.34089 0.34109 0.34139 0.34151 0.34170 0.34179 0.34185 0.34190 0.34196 0.34203 0.34215 0.34223 0.34228 0.34287 0.34330 0.34334 0.34349 0.34393 0.34459 0.34511 0.35199 0.36755 0.39771 0.70821 0.73504 RFO step: Lambda=-2.00850756D-07. 1 2 3 0.00278969 0.00000384 0.00000000 0.00000145 0.00000005 0.00000005 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 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-0.00059 -0.00053 -0.00060 -0.00064 -0.00059 -0.00066 -0.00054 -0.00049 -0.00056 0.00132 0.00112 0.00113 0.00130 0.00110 0.00111 0.00126 0.00106 0.00107 0.00077 0.00060 0.00053 0.00074 0.00057 0.00050 0.00074 0.00057 0.00049 0.00120 0.00094 0.00087 0.00131 0.00105 0.00098 0.00128 0.00102 0.00095 0.00050 0.00019 0.00026 0.00063 0.00032 0.00039 0.00066 0.00036 0.00042 2.79835 2.45538 2.79819 2.45538 2.95707 2.86871 2.93770 2.09379 2.95732 2.86869 2.93750 2.09386 2.92597 2.92449 2.10281 2.92595 2.92447 2.10287 2.91833 2.91638 2.09415 2.10048 2.91647 2.10045 2.09411 2.92349 2.09292 2.09627 2.92342 2.09295 2.09629 2.09393 2.11396 2.11387 2.09396 2.11525 2.11524 2.08712 2.08579 2.09269 2.08710 2.08572 2.09271 2.09193 2.08978 2.08846 2.09252 2.08663 2.08992 2.09197 2.08976 2.08840 2.09252 2.08660 2.08991 2.07552 2.07565 1.93411 1.96545 1.89891 1.88919 1.87226 1.90142 1.93352 1.96559 1.89878 1.89008 1.87217 1.90120 1.93899 1.95550 1.87448 1.91895 1.88841 1.88497 1.93899 1.95528 1.87451 1.91960 1.88832 1.88458 1.97261 1.90699 1.90957 1.90230 1.90883 1.86016 1.97239 1.90944 1.90702 1.90904 1.90241 1.86016 1.97720 1.91211 1.91523 1.89471 1.89166 1.86973 1.97749 1.91185 1.91525 1.89441 1.89184 1.86979 1.93328 1.87169 1.96642 1.89660 1.91080 1.88281 1.93262 1.96632 1.87205 1.91135 1.89645 1.88283 2.14293 2.13059 2.00919 2.14303 2.13065 2.00910 1.92863 1.94115 1.93875 1.88212 1.88625 1.88484 1.92846 1.94056 1.93917 1.88241 1.88623 1.88493 1.92982 1.93425 1.95220 1.88337 1.87676 1.88488 1.93155 1.96144 1.92644 1.88570 1.87857 1.87725 1.93001 1.93443 1.95179 1.88337 1.87676 1.88493 1.93171 1.96092 1.92648 1.88574 1.87865 1.87746 2.15967 -2.05649 0.01259 3.10528 -0.00150 2.16552 0.01830 -2.05099 3.10850 -0.00083 -1.00797 3.12122 1.05402 -3.12697 1.00222 -1.06497 1.04643 -1.10757 3.10842 2.24441 -0.92976 -1.87549 1.23352 0.17381 -3.00037 3.09004 -1.10335 0.99663 0.94568 3.03547 -1.14773 -1.08480 1.00500 3.10498 -1.00934 3.11916 1.05255 -3.12914 0.99936 -1.06725 1.04453 -1.11015 3.10643 2.24441 -0.92737 -1.87511 1.23630 0.17434 -2.99744 3.09203 -1.10150 0.99848 0.94771 3.03737 -1.14584 -1.08303 1.00663 3.10661 -1.07807 3.11746 1.01303 1.09671 -0.99094 -3.09537 -3.13162 1.06391 -1.04052 0.99847 -1.11141 3.07622 -1.16675 3.00654 0.91099 3.05944 0.94955 -1.14599 -1.07874 3.11656 1.01222 1.09623 -0.99166 -3.09599 -3.13226 1.06303 -1.04130 1.00040 -1.10930 3.07839 -1.16515 3.00833 0.91284 3.06103 0.95132 -1.14417 -3.11418 1.03750 -0.99288 -0.99290 -3.12441 1.12840 1.03752 -1.09399 -3.12437 -3.09231 1.07254 -0.97564 1.06696 -1.05137 -3.09955 -0.96040 -3.07874 1.15626 -3.09238 1.07284 -0.97527 -0.96064 -3.07860 1.15647 1.06691 -1.05105 -3.09917 -1.16120 3.07015 1.01774 0.96689 -1.08495 -3.13736 2.99211 0.94027 -1.11214 -1.15636 1.02238 3.07503 0.97137 -3.13308 -1.08042 2.99660 -1.10785 0.94481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000017 0.009608 0.002789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.588460e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 13 12 14 5 13 15 21 6 14 16 22 17 18 23 19 20 24 8 9 25 26 10 27 28 11 29 30 12 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 1.4808 1.2993 1.4807 1.2994 1.5648 1.5181 1.5545 1.108 1.5651 1.518 1.5545 1.108 1.5484 1.5475 1.1128 1.5483 1.5475 1.1128 1.5443 1.5433 1.1082 1.1115 1.5433 1.1115 1.1082 1.5471 1.1075 1.1092 1.547 1.1076 1.1093 1.1081 1.1187 1.1186 1.1081 1.1193 1.1193 1.1045 1.1037 1.1074 1.1044 1.1037 1.1074 1.107 1.1059 1.1052 1.1073 1.1042 1.1059 1.107 1.1058 1.1051 1.1073 1.1041 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 11 12 5 5 5 13 13 15 6 6 6 14 14 16 3 3 3 17 17 18 4 4 4 19 19 20 8 8 8 9 9 25 7 7 7 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 2 2 2 10 10 35 1 1 3 2 2 4 3 3 3 39 39 40 4 4 4 42 42 43 5 5 5 45 45 46 5 5 5 48 48 49 6 6 6 51 51 52 6 6 6 54 54 55 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 13 15 21 15 21 21 14 16 22 16 22 22 17 18 23 18 23 23 19 20 24 20 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 3 37 37 4 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 118.9272 118.9366 110.8194 112.6009 108.7926 108.2398 107.2864 108.9491 110.7717 112.6344 108.7886 108.2904 107.2699 108.931 111.0927 112.0391 107.3955 109.9579 108.2027 107.9956 111.0823 112.0514 107.403 109.9888 108.1839 107.9717 113.0307 109.2558 109.4097 108.9957 109.3655 106.5776 113.0051 109.4044 109.2631 109.3839 109.004 106.576 113.2837 109.5565 109.7334 108.5506 108.3943 107.1281 113.3075 109.5369 109.7356 108.5334 108.4025 107.1296 110.7889 107.2224 112.6669 108.6602 109.4885 107.8732 110.7384 112.6665 107.2514 109.5206 108.6471 107.8765 122.7994 122.0664 115.1085 122.8032 122.0657 115.1068 110.509 111.2124 111.0809 107.835 108.0751 107.9973 110.4954 111.188 111.1043 107.846 108.0698 108.0069 110.5699 110.8299 111.8508 107.9078 107.5317 107.9931 110.6732 112.3742 110.3763 108.0434 107.6343 107.5622 110.5814 110.8459 111.822 107.9068 107.5325 107.9949 110.6817 112.3441 110.3766 108.051 107.6404 107.5714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 13 13 13 11 11 14 14 14 12 12 13 13 13 15 15 15 21 21 21 5 5 15 15 21 21 5 5 5 13 13 13 21 21 21 14 14 14 16 16 16 22 22 22 6 6 16 16 22 22 6 6 6 14 14 14 22 22 22 3 3 3 18 18 18 23 23 23 3 3 3 17 17 17 23 23 23 4 4 4 20 20 20 24 24 24 4 4 4 19 19 19 24 24 24 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 13 13 12 12 12 14 14 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 33 34 3 37 10 35 36 4 38 17 18 23 17 18 23 17 18 23 1 37 1 37 1 37 39 40 41 39 40 41 39 40 41 19 20 24 19 20 24 19 20 24 2 38 2 38 2 38 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 123.8766 -117.7 0.8334 177.9415 -0.1245 124.1636 1.1165 -117.4395 178.0732 -0.0441 -57.8613 178.7149 60.2837 -179.2609 57.3153 -61.1159 59.862 -63.5619 178.007 128.4877 -53.3222 -107.5795 70.6106 9.8488 -171.961 176.9651 -63.3023 57.0169 54.1083 173.8409 -65.8399 -62.2474 57.4853 177.8045 -57.8262 178.7083 60.2947 -179.2802 57.2544 -61.1593 59.8466 -63.6189 177.9675 128.5158 -53.2461 -107.5062 70.7319 9.9185 -171.8434 177.0161 -63.2624 57.0683 54.1617 173.8833 -65.786 -62.1922 57.5293 177.86 -61.8003 178.5846 58.0105 62.8073 -56.8078 -177.3819 -179.4559 60.929 -59.6451 57.2798 -63.6064 176.3286 -66.7801 172.3337 52.2687 175.3546 54.4685 -65.5966 -61.8355 178.5329 57.965 62.8027 -56.8289 -177.3967 -179.4828 60.8856 -59.6823 57.3507 -63.5305 176.4127 -66.7273 172.3915 52.3347 175.4267 54.5455 -65.5113 -178.3957 59.4743 -56.8534 -56.852 -178.982 64.6903 59.4766 -62.6534 -178.9811 -177.2519 61.3877 -55.9647 61.0578 -60.3025 -177.655 -55.0995 -176.4598 66.1878 -177.2249 61.4348 -55.9093 -55.0834 -176.4238 66.2322 61.0868 -60.2536 -177.5976 -66.6004 175.8523 58.2625 55.3237 -62.2235 -179.8134 171.362 53.8147 -63.7752 -66.2832 58.5669 176.1714 55.6195 -179.5304 -61.926 171.6547 -63.4952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.2,20.2/rA:56N2N2CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s9;s2s10;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5951377 0.0718451 0.0710642 -9.90098 -9.89447 -9.89444 -9.89164 -9.89154 -9.87601 -9.87597 -9.87331 -9.87329 -9.86898 -9.86874 -9.86832 -9.86831 -9.86172 -9.86160 -0.84391 -0.84381 -0.74087 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2S 1 0.0056 -0.0341 1.5928 1.5932 -105.1672 -125.7549 -124.9663 -4.6749 -0.0984 -0.0158 13.4623 -7.1255 -6.3369 -4.6749 -0.0984 -0.0158 -0.0148 -0.2545 7.5890 0.3732 -0.4842 18.5085 -0.2907 0.0273 6.2029 -10.9990 -17878.1984 -1500.6197 -1270.3124 -155.1835 -1.6530 -85.9614 -0.1364 -0.7852 -0.5786 -3338.3399 -3313.0339 -467.1727 -0.1234 -0.0066 -37.7714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.2,20.2/rA:56N2N2CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s9;s2s10;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5007241 0.0903148 0.0873733 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= 251 251 251 252 252 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 18528 NPrTT= 90628 LenC2= 14685 LenP2D= 43841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.35D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 254 254 254 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -815.236147727608 -815.414020401711 -0.177872674103 -815.786236167085 -0.372215765374 -815.783826067587 0.002410099498 -815.807709007623 -0.023882940036 -815.808886799454 -0.001177791832 -815.808896326098 -0.000009526644 -815.809325974523 -0.000429648425 -815.809323021906 0.000002952617 -815.809326854937 -0.000003833031 -815.809326853061 0.000000001877 -815.809326872266 -0.000000019205 -815.809326872324 -0.000000000059 -815.809326872357 -0.000000000033 -815.809326872413 -0.000000000055 -815.809326872 15 8.124787078060e+02 -4.872980300125e+03 1.755071226028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679706. IVT= 243878 IEndB= 243878 NGot= 939524096 MDV= 250017463 LenX= 250017463 LenY= 249943038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.18681301e-03 -1.34170751e-02 6.26655444e-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 54 55 56 7 7 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 1 1 1 1 1 1 1 1 1 -0.000868087 0.000271785 -0.001239745 -0.002372336 -0.001536318 -0.003359318 -0.000030704 0.000453741 -0.000758504 0.000296633 -0.000257925 -0.000759195 0.001555296 0.002840635 0.008065624 -0.001431998 -0.003070774 0.008174142 -0.005594412 -0.006356981 -0.000990687 0.005489420 0.006403242 -0.000463418 0.002069432 0.003923162 0.000656350 -0.001830818 -0.003821719 0.001434342 -0.019909563 -0.006589599 0.005355449 0.020726034 0.007598505 0.006178217 0.013535001 0.016026608 -0.018071456 -0.011588436 -0.015372679 -0.017986580 0.003358200 -0.006165499 -0.003495940 -0.003494728 0.006322533 -0.003273630 -0.001052661 0.001437579 0.002032973 -0.000175262 -0.004717643 -0.003318948 0.001076088 -0.001636803 0.001984500 0.000101567 0.004820739 -0.003199286 -0.006153141 0.003488063 -0.000887867 0.006207581 -0.003493570 -0.001161711 0.005946649 -0.006229198 0.005003539 -0.005849508 0.005988877 0.005179086 0.004808757 0.001570612 -0.004809921 0.003772184 0.004397906 0.007138331 -0.004112737 -0.004522112 0.006992145 -0.004489389 -0.001690255 -0.004851069 -0.001761049 -0.002997543 -0.005891302 -0.003969401 -0.004082001 0.006442899 0.001495406 0.003125860 -0.005792582 0.004127174 0.003955697 0.006525349 0.003824156 -0.008161191 0.001520516 0.002877037 0.002585402 0.007860852 -0.002705621 -0.002840714 0.007871868 -0.003803039 0.008237943 0.001790373 0.006116205 -0.002473750 0.003426842 -0.006191404 0.002342539 0.003620275 -0.004022209 -0.004181102 -0.001975792 0.003433393 0.001968773 -0.005061750 0.006730435 -0.003025875 0.003266069 0.004009662 0.004275605 -0.001877036 -0.003486654 -0.001880218 -0.005049700 -0.006673142 0.002821912 0.003409132 -0.005656227 0.002994097 -0.003414136 0.004558763 0.005089009 0.001516544 -0.005116786 -0.002442657 0.004578358 -0.004076063 0.003450429 -0.005747820 0.004249010 -0.003912403 -0.004724088 0.002695180 0.004935701 0.003148005 0.005590890 -0.002822267 -0.003562023 -0.004487805 -0.005133228 0.001381046 0.005160759 0.002359129 0.004626949 0.004023006 -0.003289151 -0.005923523 -0.004314467 0.004041647 -0.004562063 -0.002616277 -0.005024555 0.003029317 0.020726034 0.005551611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -815.829239752300 -815.829710307193 -0.000470554893 -815.829698824731 0.000011482462 -815.829713292576 -0.000014467846 -815.830068280074 -0.000354987498 -815.830068688743 -0.000000408669 -815.830068730021 -0.000000041277 -815.830068785280 -0.000000055259 -815.830068799891 -0.000000014611 -815.830068800113 -0.000000000222 -815.830068800130 -0.000000000017 -815.830068800 11 8.112971083711e+02 -4.941358575680e+03 1.789749969328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679706. IVT= 243878 IEndB= 243878 NGot= 939524096 MDV= 250017463 LenX= 250017463 LenY= 249943038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -13.983993 -13.983964 -9.927406 -9.927384 -9.912575 -9.912542 -9.900991 -9.900966 -9.898366 -9.898343 -9.884898 -9.884894 -9.882172 -9.882163 -9.880570 -9.880484 -9.878309 -9.878303 -9.875110 -9.875088 -0.831680 -0.831535 -0.736613 -0.735430 -0.716195 -0.686936 -0.667353 -0.659711 -0.634049 -0.611108 -0.608047 -0.587434 -0.570224 -0.556333 -0.525356 -0.511446 -0.497432 -0.494624 -0.487808 -0.487680 -0.432430 -0.424609 -0.410986 -0.409706 -0.393715 -0.393411 -0.390009 -0.386622 -0.381703 -0.375233 -0.370920 -0.362520 -0.360555 -0.354668 -0.341665 -0.336726 -0.333804 -0.333092 -0.330833 -0.330443 -0.320504 -0.313994 -0.305065 -0.302790 -0.292723 -0.291479 -0.288592 -0.283358 -0.280313 -0.276356 -0.274928 -0.271905 -0.270768 -0.269210 -0.268928 -0.241061 -0.234569 -0.188085 -0.187764 -0.033306 -0.033265 0.082634 0.085484 0.091442 0.093622 0.095459 0.100825 0.102435 0.108285 0.110982 0.111197 0.117548 0.124626 0.125201 0.126441 0.129002 0.132698 0.141990 0.146440 0.146634 0.148483 0.149158 0.152690 0.153928 0.157642 0.163314 0.167520 0.169666 0.172477 0.174120 0.176240 0.178675 0.184811 0.186044 0.188610 0.189950 0.193370 0.197744 0.200461 0.203598 0.204853 0.205418 0.208477 0.215071 0.215303 0.228476 0.229101 0.235147 0.236584 0.243099 0.248287 0.253578 0.254102 0.262466 0.267893 0.283452 0.285770 0.290570 0.295496 0.295961 0.302138 0.303528 0.310351 0.316448 0.317723 0.324025 0.330592 0.343992 0.344752 0.349983 0.352967 0.353782 0.355044 0.365167 0.365759 0.372433 0.382181 0.390812 0.399790 0.412070 0.412826 0.417704 0.425330 0.427054 0.437958 0.439475 0.444782 0.458888 0.461545 0.465588 0.476739 0.479644 0.488274 0.490755 0.495049 0.497269 0.511192 0.517820 0.518314 0.528824 0.543067 0.551389 0.567356 0.582030 0.585850 0.588729 0.622962 0.631154 0.657414 0.664596 0.671221 0.692687 0.728284 0.743882 0.753967 0.771669 0.842308 0.850351 0.858085 0.865985 0.888282 0.889786 0.916091 0.927717 0.936791 0.956440 0.984852 0.994202 0.996056 1.007704 1.021064 1.024525 1.029047 1.033349 1.038921 1.052069 1.052225 1.062923 1.074323 1.075324 1.082735 1.086817 1.100023 1.106765 1.112416 1.112888 1.129912 1.134804 1.137823 1.141928 1.147135 1.147695 1.167701 1.180858 1.188369 1.221887 1.236870 1.242415 1.276031 1.278591 1.311257 1.313024 1.321597 1.322584 1.354566 1.365489 1.401082 1.435567 1.438796 1.502260 1.502960 1.528383 22.457978 22.463321 22.501101 22.572180 22.577006 22.577685 22.611836 22.622742 22.625593 22.648468 22.651766 22.653574 22.667718 22.671740 22.686240 22.686354 22.687051 22.709201 31.532228 31.532762 22.047049 22.047051 15.954687 15.954689 15.957856 15.957891 15.960187 15.960183 15.957812 15.957808 15.957619 15.957902 15.956925 15.956924 15.958669 15.956908 15.956986 15.956989 15.956718 15.956721 1.893472 1.896670 1.342597 1.349594 1.383385 1.443585 1.406464 1.418169 1.470051 1.337977 1.360103 1.505250 1.439652 1.448976 1.484341 1.304485 1.317043 1.403769 1.108423 1.112223 1.063444 1.228780 0.980432 0.977389 1.020402 1.049843 0.988961 1.066043 1.074551 1.066667 1.098722 1.024097 1.018996 1.179958 1.141198 1.125208 1.048594 1.051748 1.020811 1.044735 1.161002 1.165289 1.134737 1.121794 1.201633 1.239284 1.259572 1.272178 1.277426 1.403098 1.296478 1.179452 1.201722 1.249129 1.073170 1.482332 1.483201 1.709758 1.712915 1.735777 1.733263 1.027080 1.074223 1.048044 1.076254 1.010270 1.084243 1.111038 0.977514 1.033188 1.088563 0.993732 1.197797 1.201823 1.026023 1.017651 1.206725 1.063286 1.099607 1.222519 0.942549 0.887109 1.065234 1.200251 1.289643 1.114469 1.194862 1.091597 1.103676 1.304331 1.163649 1.153919 1.289846 1.168221 1.103910 1.087405 1.306960 1.249219 1.083948 1.078136 1.225379 1.189900 1.197677 1.130057 1.254823 1.248794 1.168928 1.378748 1.488851 1.280153 1.189148 1.674039 1.271960 1.508497 1.320024 1.504806 1.743782 1.339983 1.397556 1.696909 1.402025 1.356037 1.418040 1.371888 1.608184 1.614732 1.260832 1.541686 1.273246 1.625016 1.489325 1.577640 1.586897 1.977421 1.697215 1.810230 1.496183 1.724856 2.371643 2.009993 1.688199 1.984408 1.882672 1.748559 2.415279 2.342669 2.013136 2.252374 2.354117 2.087759 2.270293 2.264972 2.024489 1.657630 2.439466 2.139449 1.855775 2.259496 1.949794 2.060470 2.016587 1.986131 2.876801 2.508644 1.754173 2.034880 2.256409 2.387112 1.832925 1.921788 1.974218 1.803561 2.184611 2.185310 2.308873 2.132605 2.792451 2.899721 2.412951 2.973336 2.900686 2.915095 3.065963 3.066829 2.950487 3.054989 2.911752 2.925168 2.927688 3.074750 2.800956 3.032847 3.013025 3.041333 3.010159 2.599154 2.602574 2.689038 2.636723 2.630117 2.965424 2.961031 2.588051 2.602747 2.654066 2.606112 2.596877 2.627431 2.602536 2.644746 2.616293 2.639869 2.601057 2.695915 2.710454 2.734620 2.628975 2.685260 2.728768 2.711310 2.645700 2.653833 2.741694 2.697875 2.728908 2.697743 2.796513 2.951197 2.951826 3.750624 3.736901 2.894399 57.413442 57.413498 57.416226 57.411181 57.407259 57.408381 57.403529 57.399227 57.400512 57.391472 57.398664 57.394531 57.384574 57.387458 57.379348 57.379424 57.375831 57.375155 80.068064 80.068089 8.112971083711D+02 PT7147.600S 2017-07-30T09:57:58.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 1 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.15986 0.83021 0.89537 0.75847 1.02182 0.89241 0.98239 0.04662 0.23369 0.17365 1.15986 0.83021 0.89509 0.75748 1.02061 0.88529 0.99197 0.04448 0.23516 0.17328 1.17428 0.81402 0.72732 0.56744 0.89895 0.87066 0.87490 0.04334 0.03536 0.07374 1.17428 0.81403 0.72732 0.56736 0.89860 0.86977 0.87627 0.04207 0.03181 0.07805 1.17433 0.81416 0.72705 0.53121 0.87448 0.86706 0.87766 0.07110 0.04770 0.05529 1.17433 0.81416 0.72705 0.53120 0.87429 0.86604 0.87888 0.07006 0.04600 0.05797 1.17426 0.81422 0.72515 0.60166 0.87540 0.87426 0.92715 0.07609 0.09950 0.20357 1.17426 0.81422 0.72527 0.60119 0.87524 0.87392 0.92744 0.07601 0.09820 0.20554 1.17427 0.81416 0.72655 0.60303 0.86667 0.88446 0.92441 0.08165 0.13204 0.20741 1.17427 0.81415 0.72660 0.60243 0.86670 0.88435 0.92440 0.08175 0.13198 0.20755 1.17427 0.81414 0.73527 0.63861 0.90293 0.91078 0.85129 0.10550 0.19825 0.14376 1.17427 0.81414 0.73542 0.63783 0.90262 0.91450 0.84959 0.10494 0.20222 0.14089 1.17449 0.81396 0.77660 0.48755 0.90835 0.78269 0.87200 0.04642 0.20224 0.17620 1.17449 0.81396 0.77656 0.48791 0.90786 0.77637 0.87771 0.04502 0.20438 0.17629 1.17421 0.81428 0.72509 0.69938 0.91391 0.89964 0.91216 0.21671 0.19165 0.21732 1.17421 0.81428 0.72510 0.69940 0.91348 0.89859 0.91362 0.21597 0.18970 0.21999 1.17423 0.81427 0.72636 0.68740 0.91411 0.89556 0.91137 0.19128 0.18509 0.21784 1.17422 0.81429 0.72626 0.68843 0.90979 0.91295 0.89992 0.21235 0.21596 0.17899 1.17423 0.81427 0.72636 0.68741 0.91372 0.89442 0.91290 0.19039 0.18268 0.22103 1.17422 0.81429 0.72626 0.68843 0.90955 0.91401 0.89916 0.21177 0.21748 0.17806 0.51647 0.25458 0.51652 0.25451 0.52205 0.28934 0.52197 0.28946 0.51561 0.25149 0.52031 0.30400 0.52035 0.30450 0.51569 0.25185 0.51723 0.27243 0.51959 0.29307 0.51715 0.27150 0.51962 0.29393 0.51978 0.25814 0.51871 0.27315 0.51867 0.27323 0.51976 0.25794 0.51786 0.28244 0.51792 0.28265 0.51416 0.25350 0.51603 0.24988 0.51507 0.27980 0.51417 0.25341 0.51603 0.24988 0.51504 0.27982 0.51386 0.27023 0.51592 0.27674 0.51667 0.25587 0.51460 0.27187 0.51749 0.25611 0.51474 0.27024 0.51383 0.27029 0.51589 0.27683 0.51670 0.25573 0.51461 0.27183 0.51748 0.25612 0.51473 0.27022 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 54 55 56 N N 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 H H H H H H H H H 0.005507 0.006575 -0.080017 -0.079576 -0.040045 -0.039989 -0.371243 -0.371275 -0.414638 -0.414169 -0.474796 -0.476409 -0.240492 -0.240541 -0.764351 -0.764348 -0.717511 -0.733175 -0.717428 -0.733220 0.228950 0.228969 0.188611 0.188563 0.232904 0.175694 0.175148 0.232462 0.210344 0.187343 0.211349 0.186457 0.222080 0.208141 0.208108 0.222291 0.199702 0.199427 0.232342 0.234091 0.205123 0.232420 0.234087 0.205143 0.215911 0.207346 0.227450 0.213527 0.226404 0.215014 0.215874 0.207283 0.227574 0.213555 0.226408 0.215050 0.00000 -9.91254 -9.90099 -9.90097 -9.89837 -9.89834 -9.88490 -9.88489 -9.88217 -9.88216 -9.88057 -9.88048 -9.87831 -9.87830 -9.87511 -9.87509 -0.83168 -0.83154 -0.73661 -0.73543 -0.71619 -0.68694 -0.66735 -0.65971 -0.63405 -0.61111 -0.60805 -0.58743 -0.57022 -0.55633 -0.52536 -0.51145 -0.49743 -0.49462 -0.48781 -0.48768 -0.43243 -0.42461 -0.41099 -0.40971 -0.39371 -0.39341 -0.39001 -0.38662 -0.38170 -0.37523 -0.37092 -0.36252 -0.36056 -0.35467 -0.34167 -0.33673 -0.33380 -0.33309 -0.33083 -0.33044 -0.32050 -0.31399 -0.30507 -0.30279 -0.29272 -0.29148 -0.28859 -0.28336 -0.28031 -0.27636 -0.27493 -0.27191 -0.27077 -0.26921 -0.26893 -0.24106 -0.23457 -0.18809 -0.18776 -0.03331 -0.03326 0.08263 0.08548 0.09144 0.09362 0.09546 0.10082 0.10244 0.10829 0.11098 0.11120 0.11755 0.12463 0.12520 0.12644 0.12900 0.13270 0.14199 0.14644 0.14663 0.14848 0.14916 0.15269 0.15393 0.15764 0.16331 0.16752 0.16967 0.17248 0.17412 0.17624 0.17867 0.18481 0.18604 0.18861 0.18995 0.19337 0.19774 0.20046 0.20360 0.20485 0.20542 0.20848 0.21507 0.21530 0.22848 0.22910 0.23515 0.23658 0.24310 0.24829 0.25358 0.25410 0.26247 0.26789 0.28345 0.28577 0.29057 0.29550 0.29596 0.30214 0.30353 0.31035 0.31645 0.31772 0.32403 0.33059 0.34399 0.34475 0.34998 0.35297 0.35378 0.35504 0.36517 0.36576 0.37243 0.38218 0.39081 0.39979 0.41207 0.41283 0.41770 0.42533 0.42705 0.43796 0.43947 0.44478 0.45889 0.46155 0.46559 0.47674 0.47964 0.48827 0.49075 0.49505 0.49727 0.51119 0.51782 0.51831 0.52882 0.54307 0.55139 0.56736 0.58203 0.58585 0.58873 0.62296 0.63115 0.65741 0.66460 0.67122 0.69269 0.72828 0.74388 0.75397 0.77167 0.84231 0.85035 0.85808 0.86599 0.88828 0.88979 0.91609 0.92772 0.93679 0.95644 0.98485 0.99420 0.99606 1.00770 1.02106 1.02453 1.02905 1.03335 1.03892 1.05207 1.05222 1.06292 1.07432 1.07532 1.08274 1.08682 1.10002 1.10677 1.11242 1.11289 1.12991 1.13480 1.13782 1.14193 1.14714 1.14770 1.16770 1.18086 1.18837 1.22189 1.23687 1.24242 1.27603 1.27859 1.31126 1.31302 1.32160 1.32258 1.35457 1.36549 1.40108 1.43557 1.43880 1.50226 1.50296 1.52838 22.45798 22.46332 22.50110 22.57218 22.57701 22.57768 22.61184 22.62274 22.62559 22.64847 22.65177 22.65357 22.66772 22.67174 22.68624 22.68635 22.68705 22.70920 31.53223 31.53276 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 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 -13.98399 -13.98396 -9.92741 -9.92738 -9.91258 -9.91254 -9.90099 -9.90097 -9.89837 -9.89834 -9.88490 -9.88489 -9.88217 -9.88216 -9.88057 -9.88048 -9.87831 -9.87830 -9.87511 -9.87509 -0.83168 -0.83154 -0.73661 -0.73543 -0.71619 -0.68694 -0.66735 -0.65971 -0.63405 -0.61111 -0.60805 -0.58743 -0.57022 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.15983 0.83031 0.88906 0.75695 0.93518 0.87339 1.08511 0.07729 0.18476 0.22452 1.15983 0.83031 0.88904 0.75692 0.93605 0.87609 1.08162 0.07647 0.18957 0.22072 1.17434 0.81406 0.72694 0.57878 0.87337 0.85934 0.88846 0.02148 0.01903 0.11075 1.17434 0.81406 0.72693 0.57883 0.87369 0.85964 0.88779 0.02177 0.01966 0.10952 1.17438 0.81418 0.72549 0.55014 0.86399 0.84606 0.88527 0.03211 0.05105 0.09529 1.17438 0.81418 0.72547 0.55026 0.86408 0.84627 0.88490 0.03245 0.05201 0.09409 1.17430 0.81421 0.72344 0.62123 0.87293 0.86563 0.91791 0.10135 0.07603 0.19120 1.17429 0.81421 0.72345 0.62122 0.87291 0.86519 0.91840 0.10116 0.07552 0.19207 1.17431 0.81421 0.72562 0.61582 0.85798 0.87022 0.92522 0.09413 0.10466 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0.51366 0.26912 0.51150 0.27305 0.51321 0.29904 0.51151 0.27319 0.51322 0.29901 0.51324 0.26623 0.51228 0.32451 0.51230 0.32427 0.51323 0.26629 0.51141 0.29276 0.51143 0.29259 0.51042 0.25611 0.51230 0.25760 0.51013 0.28540 0.51043 0.25609 0.51232 0.25766 0.51011 0.28539 0.50923 0.27973 0.51135 0.28147 0.51311 0.25361 0.50994 0.27935 0.51337 0.26413 0.51077 0.27701 0.50923 0.27978 0.51135 0.28145 0.51313 0.25326 0.50994 0.27935 0.51340 0.26412 0.51077 0.27701 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 54 55 56 N N 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 H H H H H H H H H -0.016397 -0.016622 -0.066551 -0.066241 -0.037961 -0.038093 -0.358213 -0.358420 -0.378800 -0.378726 -0.440170 -0.440117 -0.261043 -0.261119 -0.749356 -0.749387 -0.715417 -0.724372 -0.715638 -0.724322 0.223883 0.223792 0.186340 0.186322 0.216737 0.173421 0.173318 0.217223 0.215459 0.187744 0.215299 0.187772 0.220534 0.163216 0.163437 0.220479 0.195835 0.195982 0.233469 0.230099 0.204474 0.233486 0.230022 0.204500 0.211036 0.207182 0.233282 0.210707 0.222499 0.212215 0.210995 0.207197 0.233606 0.210705 0.222478 0.212219 0.00000 -2.03555366e-03 -8.16519010e-03 7.74848151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0052 -0.0208 1.9695 1.9696 -113.7284 -131.7812 -124.6193 4.9955 0.0520 -0.1133 9.6479 -8.4049 -1.2430 4.9955 0.0520 -0.1133 -0.1713 -0.2985 1.6271 0.1542 0.0715 7.4637 -0.3039 0.4328 12.6425 -8.9550 -14127.0920 -1883.0708 -1342.7017 472.0444 16.4452 504.9379 -3.4492 16.2744 -3.4527 -2806.7772 -2626.2906 -544.1529 -2.4463 7.0951 130.8770 0 -815.8300688 8.822E-9 2.226E-5 7.1729636,-6.2488323,-0.9241313,3.7140553,0.0386441,-0.0842409 C01 [X(C18H36N2)] -0.0020356 -0.0081652 0.7748482 @ 0.000002809 0.000028412 -0.000075969 -0.000036150 -0.000041571 -0.000091513 0.000003477 0.000015941 -0.000022303 -0.000014638 -0.000045079 -0.000036879 0.000002571 -0.000039590 0.000030816 -0.000006029 0.000045998 0.000055400 -0.000004956 0.000015441 -0.000007040 0.000007021 -0.000038553 -0.000000226 0.000039248 0.000038509 -0.000070071 -0.000039983 -0.000008969 -0.000058582 0.000012641 -0.000048462 0.000055767 0.000023635 0.000025365 0.000054128 -0.000033124 0.000021381 0.000055048 0.000029663 0.000038165 0.000076178 -0.000001458 -0.000026007 -0.000023561 0.000018452 -0.000006953 -0.000000320 0.000002528 0.000017770 0.000002821 -0.000002454 -0.000001495 -0.000004457 0.000028920 -0.000028405 0.000000466 0.000009876 0.000028025 -0.000001082 -0.000008577 -0.000019429 0.000008788 0.000012003 0.000008601 -0.000000618 -0.000010139 -0.000003278 -0.000002635 0.000004386 0.000023146 -0.000003031 0.000008729 -0.000011199 -0.000010109 0.000008710 0.000012803 0.000009309 -0.000007609 -0.000004808 0.000010858 0.000002679 0.000014462 -0.000006502 -0.000003803 -0.000002481 0.000004145 -0.000012518 -0.000015969 0.000031861 -0.000003759 0.000000193 0.000009419 0.000011436 0.000015239 0.000029456 -0.000010695 -0.000000768 0.000009199 -0.000007134 -0.000007806 -0.000001869 0.000006359 -0.000002010 -0.000012680 0.000000791 0.000012793 0.000012698 0.000001178 0.000011740 0.000001324 -0.000000966 -0.000022183 0.000000769 -0.000011512 -0.000002359 -0.000000670 0.000010435 0.000003810 0.000001945 0.000010340 -0.000002794 0.000012235 0.000011447 0.000005174 -0.000005316 -0.000016295 -0.000027229 -0.000005221 -0.000007772 -0.000000883 0.000003455 -0.000008027 -0.000009524 -0.000002685 0.000010522 0.000000338 -0.000004846 -0.000007708 -0.000004917 0.000007053 -0.000001467 -0.000011577 0.000001765 0.000002026 0.000004560 -0.000002394 0.000002303 0.000013604 -0.000003191 0.000009195 0.000013684 -0.000003468 -0.000020761 0.000000643 -0.000005174 0.000005373 0.000002183 -0.000001056 -0.000000233 0.000011875 -0.000006806 -0.000018911 0.000016335 -0.000009907 -0.000002074 -0.000011891 -0.000004720 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.2,20.2/rA:56N2N2CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s9;s2s10;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000102948 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H36N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.2,20.2/rA:56N2N2CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s9;s2s10;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12225.inp" -scrdir="/scratch/" chk=000102948-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 000102948 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 14 14 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 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 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| 0.000321 0.000092 0.067515 0.023155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.616003e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1524.4814519027 272 624 272 79 79 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 56 56 56 1.00e+00 60 F C18H36N2 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 0 0 0 244.2059999999999 AuxInfo=1/0/N:17,18,19,20,15,16,7,8,9,10,11,12,13,14,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,19.2,20.2/rA:56N2N2CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s9;s2s10;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5007241 0.0903148 0.0873733 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= 18528 NPrTT= 90628 LenC2= 14685 LenP2D= 43841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.35D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 254 254 254 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -815.304791201447 -815.466887655203 -0.162096453756 -815.807839096151 -0.340951440949 -815.804383940433 0.003455155718 -815.828682432287 -0.024298491853 -815.829602182775 -0.000919750489 -815.829611015936 -0.000008833161 -815.829990132429 -0.000379116493 -815.829990422714 -0.000000290285 -815.829990521410 -0.000000098695 -815.829990584125 -0.000000062715 -815.829990625068 -0.000000040943 -815.829990625331 -0.000000000264 -815.829990625333 -0.000000000002 -815.829990625 14 8.112972906916e+02 -4.941358905357e+03 1.789750172137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680170. IVT= 244342 IEndB= 244342 NGot= 939524096 MDV= 250016999 LenX= 250016999 LenY= 249942574 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699452026. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 2.44D+02 5.38D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 6.51D+01 1.45D+00. 168 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 6.53D-02 2.51D-02. 168 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.23D-05 2.54D-04. 59 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 7.00D-10 1.80D-06. 3 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.59D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 734 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.989 -15.411 203.624 -0.132 0.050 184.832 362.901 -50.696 325.067 -0.263 0.140 310.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4904S 2017-07-30T10:18:58.000+02:00 -13.98398 -13.98395 -9.92740 -9.92738 -9.91257 -9.91254 -9.90099 -9.90096 -9.89836 -9.89834 -9.88490 -9.88490 -9.88218 -9.88217 -9.88058 -9.88050 -9.87831 -9.87830 -9.87511 -9.87508 -0.83168 -0.83153 -0.73661 -0.73543 -0.71620 -0.68694 -0.66735 -0.65971 -0.63405 -0.61110 -0.60804 -0.58744 -0.57023 -0.55633 -0.52535 -0.51145 -0.49743 -0.49462 -0.48781 -0.48768 -0.43243 -0.42461 -0.41098 -0.40971 -0.39371 -0.39341 -0.39001 -0.38663 -0.38170 -0.37523 -0.37091 -0.36252 -0.36055 -0.35466 -0.34167 -0.33673 -0.33381 -0.33310 -0.33083 -0.33044 -0.32050 -0.31399 -0.30507 -0.30279 -0.29272 -0.29148 -0.28859 -0.28336 -0.28031 -0.27635 -0.27493 -0.27191 -0.27077 -0.26921 -0.26893 -0.24105 -0.23456 -0.18808 -0.18776 -0.03330 -0.03326 0.08263 0.08549 0.09144 0.09362 0.09546 0.10082 0.10243 0.10829 0.11098 0.11119 0.11754 0.12464 0.12522 0.12645 0.12901 0.13273 0.14200 0.14645 0.14664 0.14848 0.14916 0.15269 0.15393 0.15764 0.16331 0.16753 0.16967 0.17248 0.17412 0.17624 0.17868 0.18482 0.18604 0.18861 0.18995 0.19338 0.19774 0.20046 0.20360 0.20487 0.20542 0.20848 0.21507 0.21530 0.22848 0.22910 0.23515 0.23660 0.24310 0.24829 0.25357 0.25410 0.26247 0.26790 0.28345 0.28576 0.29056 0.29549 0.29596 0.30214 0.30354 0.31035 0.31645 0.31772 0.32403 0.33057 0.34399 0.34475 0.34998 0.35297 0.35378 0.35504 0.36517 0.36576 0.37246 0.38218 0.39083 0.39982 0.41206 0.41283 0.41770 0.42532 0.42707 0.43795 0.43947 0.44478 0.45889 0.46155 0.46557 0.47673 0.47964 0.48826 0.49075 0.49506 0.49727 0.51119 0.51780 0.51832 0.52882 0.54307 0.55138 0.56737 0.58203 0.58584 0.58872 0.62297 0.63116 0.65742 0.66460 0.67124 0.69270 0.72827 0.74391 0.75396 0.77170 0.84230 0.85035 0.85810 0.86598 0.88828 0.88979 0.91610 0.92772 0.93679 0.95645 0.98486 0.99420 0.99605 1.00772 1.02106 1.02451 1.02907 1.03334 1.03893 1.05207 1.05222 1.06292 1.07432 1.07532 1.08274 1.08682 1.10002 1.10676 1.11242 1.11289 1.12992 1.13481 1.13783 1.14192 1.14714 1.14770 1.16771 1.18087 1.18837 1.22189 1.23686 1.24242 1.27603 1.27860 1.31126 1.31303 1.32161 1.32260 1.35457 1.36550 1.40108 1.43557 1.43880 1.50228 1.50298 1.52837 22.45798 22.46332 22.50109 22.57218 22.57701 22.57769 22.61183 22.62274 22.62559 22.64847 22.65177 22.65357 22.66772 22.67174 22.68624 22.68635 22.68706 22.70919 31.53224 31.53278 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 54 55 56 N N 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 H H H H H H H H H -0.016508 -0.016770 -0.066535 -0.066282 -0.037971 -0.038041 -0.358245 -0.358413 -0.378945 -0.378857 -0.439902 -0.439858 -0.261020 -0.261016 -0.749460 -0.749509 -0.715331 -0.724300 -0.715587 -0.724277 0.223884 0.223807 0.186307 0.186280 0.216741 0.173454 0.173341 0.217205 0.215486 0.187780 0.215320 0.187796 0.220470 0.163163 0.163379 0.220415 0.195860 0.195991 0.233495 0.230124 0.204494 0.233516 0.230056 0.204524 0.211010 0.207180 0.233262 0.210688 0.222471 0.212200 0.210979 0.207205 0.233587 0.210694 0.222457 0.212203 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 N N C C C C C C C C C C C C C C C C C C -0.016508 -0.016770 0.157349 0.157525 0.148336 0.148240 0.031949 0.032133 0.024322 0.024259 -0.056269 -0.056063 -0.065160 -0.065025 -0.081348 -0.081413 -0.063879 -0.078940 -0.063817 -0.078922 0.00000 -3.50783199e-03 1.04330793e-03 -7.74822414e-01 2.58989211e+02 -1.54107064e+01 2.03623627e+02 -1.31698848e-01 4.99057091e-02 1.84831611e+02 -11.3898 -9.3119 -3.1842 -0.0010 -0.0008 0.0007 5.6298 11.3229 17.9342 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.8528 10.5375 17.7196 27.1646 32.6646 53.4602 57.9459 72.9730 73.3238 92.3338 92.9747 117.7448 153.6913 156.0090 161.3742 175.3572 188.9454 193.0765 199.7386 204.0329 226.1536 233.1937 252.7271 270.4317 277.2957 304.4866 308.5089 339.6879 348.6882 360.2729 362.5115 368.0839 399.2538 433.3439 435.9980 456.4996 474.1714 521.9251 522.7574 537.6111 556.0553 724.4156 760.3144 789.0303 793.1123 841.9523 861.9458 869.6485 889.8379 893.5540 916.1894 916.4284 922.2848 936.0116 940.6081 952.9525 953.6886 959.5666 961.0778 979.1003 981.2423 983.6420 1016.7723 1033.0319 1060.4006 1061.1379 1081.0909 1084.9923 1099.4200 1114.2903 1119.5190 1121.8789 1144.4212 1161.4210 1161.5690 1173.4252 1173.8423 1175.8110 1183.0121 1198.0154 1226.3403 1240.5621 1251.6500 1252.4300 1266.9781 1281.5428 1285.9106 1286.0992 1287.4052 1309.7969 1310.6534 1311.0215 1326.5024 1326.8860 1329.8855 1330.3092 1353.7811 1356.8018 1369.3119 1369.6065 1377.4851 1377.6470 1386.3749 1386.7127 1397.2037 1397.5185 1447.1336 1450.7270 1459.8024 1460.2909 1463.5658 1465.0677 1465.7642 1467.3733 1467.5549 1475.8445 1475.9516 1478.3168 1478.5920 1479.8270 1483.6622 1483.7547 1495.7246 1496.0416 1651.8515 1652.0439 2865.9997 2866.1907 2877.8803 2878.1725 2943.8746 2944.0320 2949.8899 2952.4332 2970.4703 2970.6759 2973.1751 2973.3257 2974.4764 2975.2338 2977.1485 2977.2432 3003.6216 3005.1828 3005.2219 3010.6219 3010.9169 3019.3696 3041.0431 3051.3244 3061.0564 3061.2321 3068.0117 3068.1170 3071.5078 3071.7688 3072.4170 3072.4726 3076.3662 3076.7966 3088.3511 3088.7275 3.6097 3.3291 3.1620 4.0564 3.1650 2.7293 2.6670 2.6358 3.2093 2.0148 2.8274 4.1136 2.7261 2.3119 2.5220 1.6839 1.1688 1.1076 1.3550 1.3849 1.2583 1.3001 1.9712 1.9112 2.0064 2.9650 2.5703 2.3312 2.0620 2.3445 2.8412 2.3051 2.6585 2.5203 2.5230 2.6956 2.6334 2.5837 2.6533 2.8826 2.4821 1.1161 1.4439 2.1637 1.9740 1.6081 2.3630 2.0016 2.0306 2.0314 1.1996 1.1877 1.7279 1.5825 1.7201 1.5978 1.5508 1.4699 1.5166 1.6282 1.2858 1.2845 2.5470 3.1863 3.2784 3.0139 2.4207 2.5092 2.3794 2.0904 2.3131 2.1795 1.4712 2.0194 2.0198 1.7253 1.6947 2.1469 2.2261 1.2361 1.2161 1.3070 1.3831 1.3796 1.2274 1.0499 1.3006 1.3004 1.1820 1.3391 1.4306 1.3974 1.3458 1.3768 1.3543 1.3212 1.4720 1.6264 1.3946 1.3920 1.2167 1.2206 1.2028 1.2028 1.2051 1.2052 1.0818 1.0780 1.1006 1.1013 1.0697 1.0527 1.0586 1.0447 1.0448 1.0584 1.0577 1.0480 1.0454 1.0925 1.0524 1.0521 1.0477 1.0477 7.9608 7.9680 1.0833 1.0832 1.0684 1.0684 1.0824 1.0824 1.0610 1.0646 1.0358 1.0358 1.0364 1.0363 1.0610 1.0617 1.0372 1.0372 1.0899 1.0844 1.0844 1.0898 1.0894 1.0985 1.1030 1.1033 1.0994 1.0994 1.0989 1.0989 1.0996 1.0995 1.0978 1.0978 1.0990 1.0991 1.0988 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5.4166 5.7931 5.7701 5.7702 5.8199 5.8188 5.9003 6.0100 6.0522 6.0692 6.0699 6.0941 6.0945 6.1119 6.1128 6.1058 6.1060 6.1282 6.1301 6.1749 6.1764 0.0896 0.5214 0.0549 0.0486 0.1298 0.0054 0.1961 1.0628 0.0860 0.2730 0.2303 11.1187 5.0444 0.0487 0.0009 5.1729 0.1373 1.8729 0.0114 2.9318 0.0778 3.8582 0.1262 0.7885 0.3940 0.0398 17.5231 2.5904 0.0555 1.0445 0.0265 0.0031 3.8875 0.2699 2.8940 1.0372 0.2039 0.9583 4.6113 0.1248 5.2769 5.7031 1.0482 1.2581 0.8609 0.1574 0.8787 12.7346 5.0256 7.6866 2.3714 1.2748 8.0278 7.1824 12.0628 2.1296 1.1335 0.3089 10.1963 7.4460 34.5668 0.0418 8.0150 0.9093 0.8084 15.7904 0.5256 0.4718 1.8847 3.8493 4.8311 1.6620 1.0103 4.3166 2.8236 3.1402 0.1899 4.5640 2.4178 6.3630 0.3751 12.2596 3.1878 2.7672 0.5431 2.4290 0.3121 0.3156 0.5154 0.2902 0.7314 0.6833 2.7855 0.0022 7.4078 9.6210 2.7963 2.6447 9.9522 1.3054 15.1726 11.7440 17.1684 24.9853 9.8811 10.3908 17.6634 1.3163 17.6939 9.5366 0.1047 7.6900 1.6555 1.5797 1.4092 8.2469 1.1644 17.5400 34.9288 6.7928 19.0588 14.8642 6.7485 5.7847 111.5063 14.8582 19.8731 18.8467 14.3780 235.7684 23.8508 26.3623 9.4666 43.1499 41.7793 32.7487 30.2820 34.7765 8.1231 85.7005 34.0888 13.0182 14.1977 11.1196 23.2320 1.1969 105.1395 0.5333 0.0337 142.2148 5.1584 4.6718 36.3412 36.6787 63.6658 17.9877 62.3783 86.2334 62.3738 62.0322 31.9209 30.9097 7 7 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 1 1 1 1 1 1 1 1 1 -0.01 -0.02 0.06 -0.01 0.01 0.06 0.03 -0.02 0.00 -0.04 0.03 -0.02 0.11 -0.01 -0.10 -0.07 0.03 -0.09 -0.01 -0.01 0.08 -0.01 -0.02 0.08 -0.03 0.00 0.09 0.01 -0.02 0.10 -0.03 0.01 0.09 0.01 -0.03 0.09 0.01 0.01 0.02 -0.02 -0.01 0.01 -0.01 0.05 0.05 -0.03 0.01 0.00 0.14 -0.08 -0.15 0.12 -0.04 -0.13 -0.08 0.05 -0.11 -0.09 0.07 -0.12 0.01 -0.10 0.01 -0.05 0.08 0.00 0.12 0.08 -0.11 -0.06 -0.03 -0.11 0.00 -0.01 0.07 -0.01 0.01 0.07 -0.01 -0.04 0.07 -0.01 -0.02 0.07 -0.02 -0.02 0.10 -0.04 0.00 0.10 0.00 0.00 0.11 0.02 -0.03 0.11 -0.04 0.02 0.12 -0.04 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